From 5861bc174d8022a7f845dbfd006b627a5e2e5667 Mon Sep 17 00:00:00 2001 From: Ray Speth Date: Mon, 14 Nov 2016 00:16:34 -0500 Subject: [PATCH] [Test] Remove unused files from test_problems directory --- .../ChemEquil_ionizedGas/air_below6000K.xml | 228 -- .../ChemEquil_ionizedGas/ionizedGasEquil.cpp | 2 +- .../VCSnonideal/NaCl_equil/good_dout.txt | 2941 ----------------- .../VCSnonideal/NaCl_equil/good_dout_dm.txt | 2934 ---------------- .../VPsilane_test/output_debug_blessed.txt | 419 --- .../cathermo/HMW_graph_GvI/NaCl_Solid.xml | 39 - .../cathermo/HMW_test_1/output_blessed.txt | 58 - .../HMW_test_1/output_noD_blessed.txt | 10 +- .../cathermo/HMW_test_3/output_blessed.txt | 53 - .../HMW_test_3/output_noD_blessed.txt | 28 +- test_problems/cxx_ex/silane.inp | 108 - test_problems/diamondSurf/run_diamond.py | 25 - test_problems/diamondSurf/tdia_a.py | 28 - test_problems/surfSolverTest/haca2.xml | 203 -- test_problems/surfSolverTest/runtest2 | 51 - .../surfaceSolver2_blessed3.out | 1000 ------ .../surfSolverTest/surfaceSolver_blessed3.out | 686 ---- 17 files changed, 20 insertions(+), 8793 deletions(-) delete mode 100644 test_problems/ChemEquil_ionizedGas/air_below6000K.xml delete mode 100644 test_problems/VCSnonideal/NaCl_equil/good_dout.txt delete mode 100644 test_problems/VCSnonideal/NaCl_equil/good_dout_dm.txt delete mode 100644 test_problems/VPsilane_test/output_debug_blessed.txt delete mode 100644 test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml delete mode 100644 test_problems/cathermo/HMW_test_1/output_blessed.txt delete mode 100644 test_problems/cathermo/HMW_test_3/output_blessed.txt delete mode 100644 test_problems/cxx_ex/silane.inp delete mode 100644 test_problems/diamondSurf/run_diamond.py delete mode 100644 test_problems/diamondSurf/tdia_a.py delete mode 100644 test_problems/surfSolverTest/haca2.xml delete mode 100755 test_problems/surfSolverTest/runtest2 delete mode 100644 test_problems/surfSolverTest/surfaceSolver2_blessed3.out delete mode 100644 test_problems/surfSolverTest/surfaceSolver_blessed3.out diff --git a/test_problems/ChemEquil_ionizedGas/air_below6000K.xml b/test_problems/ChemEquil_ionizedGas/air_below6000K.xml deleted file mode 100644 index efb0bb235..000000000 --- a/test_problems/ChemEquil_ionizedGas/air_below6000K.xml +++ /dev/null @@ -1,228 +0,0 @@ - - - - - - - N O E - N2 O2 N O NO NO+ Electron N+ O+ N2+ O2+ - - - 298.14999999999998 - 101325.0 - N2:0.78847, O2:0.21153 - - - - - - - - - - - - E:1 - gas L10/92 - -1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, -1.172469020E+01 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, -7.453750000E+02, -1.172469020E+01 - - - - - - - N:1 - L 6/88 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 5.610463780E+04, 4.193909320E+00 - - - - 2.415942930E+00, 1.748906000E-04, -1.190236670E-07, 3.022623870E-11, - -2.036097900E-15, 5.613377480E+04, 4.649609860E+00 - - - - - - - E:-1 N:1 - L 7/88 - 1 - - - - 2.802694450E+00, -1.447589110E-03, 2.771183800E-06, -2.401873520E-09, - 7.808399310E-13, 2.255752440E+05, 3.578778350E+00 - - - - 2.511129670E+00, 3.464417510E-06, -1.594269380E-08, 7.248656630E-12, - -6.445014260E-16, 2.256243400E+05, 4.927676610E+00 - - - - - - - O:1 N:1 - TPIS89 - - - - 4.218598960E+00, -4.639881240E-03, 1.104430490E-05, -9.340555070E-09, - 2.805548740E-12, 9.845099640E+03, 2.280610010E+00 - - - - 3.260712340E+00, 1.191011350E-03, -4.291226460E-07, 6.944814630E-11, - -4.032956810E-15, 9.921431320E+03, 6.369005180E+00 - - - - - - - E:-1 O:1 N:1 - TPIS89 - 1 - - - - 3.693012310E+00, -1.342291580E-03, 2.673433950E-06, -1.026093080E-09, - -6.956104920E-14, 1.181030550E+05, 3.091266980E+00 - - - - 2.945877020E+00, 1.403252600E-03, -4.955031960E-07, 7.959489730E-11, - -4.720766680E-15, 1.182443400E+05, 6.706446410E+00 - - - - - - - N:2 - TPIS78 - - - - 3.531005280E+00, -1.236609870E-04, -5.029994370E-07, 2.435306120E-09, - -1.408812350E-12, -1.046976280E+03, 2.967474680E+00 - - - - 2.952576260E+00, 1.396900570E-03, -4.926316910E-07, 7.860103670E-11, - -4.607553210E-15, -9.239486450E+02, 5.871892520E+00 - - - - - - - E:-1 N:2 - TPIS89 - 1 - - - - 3.775407110E+00, -2.064591570E-03, 4.757523010E-06, -3.156642280E-09, - 6.705099730E-13, 1.804811150E+05, 2.693221860E+00 - - - - 3.586613630E+00, 2.530719490E-04, 1.847782140E-07, -4.552572230E-11, - 3.268180290E-15, 1.803909940E+05, 3.095841500E+00 - - - - - - - O:1 - L 1/90 - - - - 3.168267100E+00, -3.279318840E-03, 6.643063960E-06, -6.128066240E-09, - 2.112659710E-12, 2.912225920E+04, 2.051933460E+00 - - - - 2.543636970E+00, -2.731624860E-05, -4.190295200E-09, 4.954818450E-12, - -4.795536940E-16, 2.922601200E+04, 4.922294570E+00 - - - - - - - E:-1 O:1 - L 1/90 - 1 - - - - 2.500000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00, - 0.000000000E+00, 1.879352910E+05, 4.393376890E+00 - - - - 2.487733170E+00, 2.176600160E-05, -1.089558060E-08, 1.259092120E-12, - 1.373167200E-16, 1.879399650E+05, 4.461340910E+00 - - - - - - - O:2 - TPIS89 - - - - 3.782456360E+00, -2.996734150E-03, 9.847302000E-06, -9.681295080E-09, - 3.243728360E-12, -1.063943560E+03, 3.657675730E+00 - - - - 3.660960830E+00, 6.563655230E-04, -1.411494850E-07, 2.057976580E-11, - -1.299132480E-15, -1.215977250E+03, 3.415361840E+00 - - - - - - - E:-1 O:2 - TPIS89 - 1 - - - - 4.610171670E+00, -6.359519520E-03, 1.424256240E-05, -1.209979230E-08, - 3.709568780E-12, 1.397422290E+05, -2.013268740E-01 - - - - 3.316759220E+00, 1.115222440E-03, -3.834925560E-07, 5.727846870E-11, - -2.776483810E-15, 1.398768230E+05, 5.447264760E+00 - - - - - - diff --git a/test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp b/test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp index ca6998202..2f8868dd4 100644 --- a/test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp +++ b/test_problems/ChemEquil_ionizedGas/ionizedGasEquil.cpp @@ -12,7 +12,7 @@ int main(int argc, char** argv) #endif try { suppress_deprecation_warnings(); - IdealGasPhase* gas = new IdealGasMix("air_below6000K.xml","air_below6000K"); + IdealGasPhase* gas = new IdealGasMix("air_below6000K.cti","air_below6000K"); vector_fp IndVar2(6, 0.0); IndVar2[0] = 1.5E5; diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt deleted file mode 100644 index a42ce9058..000000000 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ /dev/null @@ -1,2941 +0,0 @@ -Unknown Cantera EOS to VCSnonideal: 45012 -vcs_Cantera_convert: Species Type 37 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 64 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 4 not known -vcs_Cantera_convert: Species Type 4 not known -vcs_Cantera_convert: Species Type 4 not known -vcs_Cantera_convert: Species Type 4 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 4 not known -vcs_Cantera_convert: Species Type 4 not known -vcs_Cantera_convert: Species Type 8 not known - -================================================================================ -================ Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== -================================================================================ - Phase IDs of species - species phaseID phaseName Initial_Estimated_kMols - H2O(L) 0 NaCl_electrolyte 2 - Cl- 0 NaCl_electrolyte 0 - H+ 0 NaCl_electrolyte 0 - Na+ 0 NaCl_electrolyte 0 - OH- 0 NaCl_electrolyte 0 - O2 1 air 0 - H2 1 air 0 - CO2 1 air 0 - H2O 1 air 0 - NaCl 1 air 0 - N2 1 air 4 - OH 1 air 0 - NaCl(S) 2 NaCl(S) 5 - --------------------------------------------------------------------------------- - Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 - -================================================================================ -================ Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== -================================================================================ - - -================================================================================ -==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== -================================================================================ - - Phase IDs of species - species phaseID phaseName Initial_Estimated_kMols - H2O(L) 0 NaCl_electrolyte 2 - Cl- 0 NaCl_electrolyte 0 - H+ 0 NaCl_electrolyte 0 - Na+ 0 NaCl_electrolyte 0 - OH- 0 NaCl_electrolyte 0 - O2 1 air 0 - H2 1 air 0 - CO2 1 air 0 - H2O 1 air 0 - NaCl 1 air 0 - N2 1 air 4 - OH 1 air 0 - NaCl(S) 2 NaCl(S) 5 - --------------------------------------------------------------------------------- - Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol) -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 - -================================================================================ -==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== -================================================================================ - - -================================================================================ -==================== VCS_PROB: PROBLEM STATEMENT =============================== -================================================================================ - - Solve a constant T, P problem: - T = 298.15 K - Pres = 1 atm - - Phase IDs of species - species phaseID phaseName Initial_Estimated_Moles Species_Type - H2O(L) 0 NaCl_electrolyte 2 Mol_Num - Cl- 0 NaCl_electrolyte 0 Mol_Num - H+ 0 NaCl_electrolyte 0 Mol_Num - Na+ 0 NaCl_electrolyte 0 Mol_Num - OH- 0 NaCl_electrolyte 0 Mol_Num - O2 1 air 0 Mol_Num - H2 1 air 0 Mol_Num - CO2 1 air 0 Mol_Num - H2O 1 air 0 Mol_Num - NaCl 1 air 0 Mol_Num - N2 1 air 4 Mol_Num - OH 1 air 0 Mol_Num - NaCl(S) 2 NaCl(S) 5 Mol_Num - --------------------------------------------------------------------------------- - Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 - -Elemental Abundances: Target_kmol ElemType ElActive - O 2.000000000000E+00 0 1 - H 4.000000000000E+00 0 1 - C 0.000000000000E+00 0 1 - Fe 0.000000000000E+00 0 1 - Si 0.000000000000E+00 0 1 - N 8.000000000000E+00 0 1 - Na 5.000000000000E+00 0 1 - Cl 5.000000000000E+00 0 1 - E 0.000000000000E+00 1 0 - cn 0.000000000000E+00 2 1 - Ca 0.000000000000E+00 0 1 - -Chemical Potentials: (J/kmol) - Species (phase) SS0ChemPot StarChemPot - H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08 - Cl- -1.83974e+08 -1.83974e+08 - H+ 0 0 - Na+ -2.57752e+08 -2.57752e+08 - OH- -2.26784e+08 -2.26784e+08 - O2 air -6.1165e+07 -6.1165e+07 - H2 -3.89624e+07 -3.89624e+07 - CO2 -4.57249e+08 -4.57249e+08 - H2O -2.98124e+08 -2.98124e+08 - NaCl -2.49904e+08 -2.49904e+08 - N2 -5.71282e+07 -5.71282e+07 - OH -2.26793e+08 -2.26793e+08 - NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08 - -================================================================================ -==================== VCS_PROB: END OF PROBLEM STATEMENT ======================== -================================================================================ - - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to calculate the number of components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C Fe Si N Na Cl E cn_NaCl_ Ca - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- Cl- | 0 0 0 0 0 0 0 1 1 -1 0 - --- H+ | 0 1 0 0 0 0 0 0 -1 1 0 - --- Na+ | 0 0 0 0 0 0 1 0 -1 1 0 - --- OH- | 1 1 0 0 0 0 0 0 1 -1 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 0 0 1 1 0 0 0 - --- N2 | 0 0 0 0 0 2 0 0 0 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- NaCl(S) | 0 0 0 0 0 0 1 1 0 0 0 - - --- NaCl(S) ( 5) replaces H2O(L) ( 2) as component 0 - --- N2 ( 4) replaces Cl- ( 0) as component 1 - --- H2O(L) ( 2) replaces H+ ( 0) as component 2 - --- H+ ( 0) replaces Na+ ( 0) as component 3 - --- Na+ ( 0) replaces OH- ( 0) as component 4 - --- OH ( 0) replaces O2 ( 0) as component 5 - --- CO2 ( 0) replaces H2 ( 0) as component 6 - --- Total number of components found = 7 (ne = 11) - ----------------------------------------------------------------------------- - --- Subroutine elem_rearrange() called to check stoich. coefficient matrix - --- and to rearrange the element ordering once - --- N ( 8) replaces Fe( 0) as element 3 - --- Na( 5) replaces Si( 0) as element 4 - --- Cl( 5) replaces Fe( 0) as element 5 - --- cn( 0) replaces Si( 0) as element 6 -VCS CALCULATION METHOD - - MultiPhase Object - - - 13 SPECIES - 11 ELEMENTS - 7 COMPONENTS - 3 PHASES - PRESSURE 101325 Pa - TEMPERATURE 298.150 K - PHASE1 INERTS 0.000 - PHASE2 INERTS 0.000 - - ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type - - O 2.000000000000E+00 2.000000000000E+00 0 - H 4.000000000000E+00 4.000000000000E+00 0 - C 0.000000000000E+00 0.000000000000E+00 0 - N 8.000000000000E+00 8.000000000000E+00 0 - Na 5.000000000000E+00 5.000000000000E+00 0 - Cl 5.000000000000E+00 5.000000000000E+00 0 - cn 0.000000000000E+00 0.000000000000E+00 2 - Fe 0.000000000000E+00 0.000000000000E+00 0 - E 0.000000000000E+00 0.000000000000E+00 1 - Si 0.000000000000E+00 0.000000000000E+00 0 - Ca 0.000000000000E+00 0.000000000000E+00 0 - - USER ESTIMATE OF EQUILIBRIUM - Stan. Chem. Pot. in J/kmol - - SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type - - O H C N Na Cl cn_N Fe E Si Ca PhaseID - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num - N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num - Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num - CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num - --- Subroutine vcs_dfe called for all species - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - - --- NaCl(S) ( 5) remains as component 0 - --- N2 ( 4) remains as component 1 - --- H2O(L) ( 2) remains as component 2 - --- O2 ( 0) replaces H+ ( 0) as component 3 - --- H+ ( 0) replaces Na+ ( 0) as component 4 - --- Na+ ( 0) replaces OH ( 0) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5 4 2 0 0 0 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) O2 H+ Na+ CO2 - --- 7 H2 | 0| -0.00 -0.00 -1.00 0.50 -0.00 0.00 0.00 - --- 8 H2O | 0| -0.00 -0.00 -1.00 0.00 -0.00 0.00 0.00 - --- 9 NaCl | 0| -1.00 -0.00 0.00 0.00 -0.00 0.00 0.00 - --- 10 Cl- | 0| -1.00 -0.00 0.00 0.00 -0.00 1.00 0.00 - --- 11 OH | 0| -0.00 -0.00 -0.50 -0.25 -0.00 0.00 0.00 - --- 12 OH- | 0| -0.00 -0.00 -1.00 0.00 1.00 0.00 0.00 - ----------------------------------------------------------------------------- - --- Subroutine vcs_deltag called for all noncomponents - --- Species Status decision is reevaluated: All species are minor except for: - --- Major Species : NaCl(S) - --- Major Species : N2 - --- Major Species : H2O(L) - --- Zeroed Species in an active MS phase (tmp): O2 - --- Zeroed Species in an active MS phase (tmp): H+ - --- Zeroed Species in an active MS phase (tmp): Na+ - --- CO2 can not be nonzero because needed element C is zero - --- Zeroed Species in an active MS phase (Stoich Constraint): CO2 - --- Zeroed Species in an active MS phase (tmp): H2 - --- Zeroed Species in an active MS phase (tmp): H2O - --- Zeroed Species in an active MS phase (tmp): NaCl - --- Zeroed Species in an active MS phase (tmp): Cl- - --- OH is prevented from popping into existence because a needed component to be consumed, O2, has a zero mole number - --- Zeroed Species in an active MS phase (Stoich Constraint): OH - --- Zeroed Species in an active MS phase (tmp): OH- - --- - --- Element Abundance check passed - -============================================================================================================== - Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.000e+00 - --- air 2 NA 4.000e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H2 0.0000E+00 1.1000E-24 -3.8996E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -3.900E+02 - --- H2O 0.0000E+00 1.1000E-24 -3.2029E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -3.203E+02 - --- NaCl 0.0000E+00 1.1000E-24 -2.5004E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -2.500E+02 - --- Cl- 0.0000E+00 1.1000E-24 -6.4175E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -6.418E+02 - --- OH 0.0000E+00 0.0000E+00 0.0000E+00 | MultSpec (Stoich Zeroed in MS): still dead DG = 0.000E+00 - --- OH- 0.0000E+00 1.1000E-24 -6.0585E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -6.058E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Zeroed species changed to minor: H2 - --- H2 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-3.8996E+02 - --- Zeroed species changed to minor: H2O - --- H2O 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-3.2029E+02 - --- Zeroed species changed to minor: NaCl - --- NaCl 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-2.5004E+02 - --- Zeroed species changed to minor: Cl- - --- Cl- 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-6.4175E+02 - --- OH -8 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00 - --- Zeroed species changed to minor: OH- - --- OH- 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-6.0585E+02 - --- NaCl(S) c 5.0000E+00 5.0000E+00-2.2000E-26 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.3000E-26 | - --- O2 c 0.0000E+00 5.5000E-27 5.5000E-27 | - --- H+ c 0.0000E+00 1.1000E-26 1.1000E-26 | - --- Na+ c 0.0000E+00 1.1000E-26 1.1000E-26 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2121958436320E+03 - --- subroutine FORCE: Beginning Slope = -2.42868e-23 - --- subroutine FORCE: End Slope = -2.62695e-24 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.237155E+02 -1.237155E+02 - --- O2 0.000000E+00 5.500000E-27 -3.484219E+02 -8.652501E+01 - --- H+ 0.000000E+00 1.100000E-26 -3.190385E+02 -5.644851E+01 - --- Na+ 0.000000E+00 1.100000E-26 -4.230144E+02 -1.604244E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H2 0 0.000000E+00 1.100000E-26 -3.394654E+02 -7.687542E+01 -3.899609E+02 3.577582E+00 - --- H2O 0 0.000000E+00 1.100000E-26 -4.440100E+02 -1.814199E+02 -3.202944E+02 -5.770444E+01 - --- NaCl 0 0.000000E+00 1.100000E-26 -4.245582E+02 -1.619682E+02 -2.500414E+02 1.254862E+01 - --- Cl- 0 0.000000E+00 1.100000E-26 -3.932526E+02 -1.306626E+02 -6.417502E+02 -1.165702E+02 - --- OH -8 0.000000E+00 0.000000E+00 -4.152353E+02 -4.152353E+02 0.000000E+00 -3.317462E+02 - --- OH- 0 0.000000E+00 1.100000E-26 -4.105220E+02 -1.479320E+02 -6.058450E+02 -8.066500E+01 - --- Norms of Delta G(): 4.274089E+02 1.492487E+02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000000E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2121958436320E+03 - --- Increment counter increased, step is accepted: 1 - --- Normal element abundance check - passed - --- Get a new basis because H2 is better than comp O2 and share nonzero stoic: 0.5 - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - - --- NaCl(S) ( 5) remains as component 0 - --- N2 ( 4) remains as component 1 - --- H2O(L) ( 2) remains as component 2 - --- OH- ( 1.1e-26) replaces O2 ( 5.5e-27) as component 3 - --- Na+ ( 1.1e-26) replaces H+ ( 1.1e-26) as component 4 - --- H2 ( 1.1e-26) replaces H+ ( 1.1e-26) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5 4 2 1.1e-26 1.1e-26 1.1e-26 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) OH- Na+ H2 CO2 - --- 7 H+ | 1.1e-26| -0.00 -0.00 -1.00 1.00 0.00 0.00 -0.00 - --- 8 H2O | 1.1e-26| -0.00 -0.00 -1.00 0.00 0.00 0.00 -0.00 - --- 9 NaCl | 1.1e-26| -1.00 -0.00 0.00 0.00 0.00 0.00 -0.00 - --- 10 Cl- | 1.1e-26| -1.00 -0.00 0.00 0.00 1.00 0.00 -0.00 - --- 11 OH | 0| -0.00 -0.00 -1.00 0.00 0.00 0.50 -0.00 - --- 12 O2 | 5.5e-27| -0.00 -0.00 -2.00 0.00 0.00 2.00 -0.00 - ----------------------------------------------------------------------------- - --- Subroutine vcs_deltag called for all noncomponents - --- Species Status decision is reevaluated: All species are minor except for: - --- Major Species : NaCl(S) - --- Major Species : N2 - --- Major Species : H2O(L) - --- Major Species : OH- - --- Major Species : Na+ - --- Major Species : H2 - --- CO2 can not be nonzero because needed element C is zero - --- Zeroed Species in an active MS phase (Stoich Constraint): CO2 - --- Major Species : H+ - --- Major Species : Cl- - --- Zeroed Species in an active MS phase (tmp): OH - --- Major Species : O2 - --- - --- Element Abundance check passed - -============================================================================================================== - Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.000e+00 - --- air 2 NA 4.000e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.1000E-26 4.4366E-25 -8.0665E+01 | Normal calc: diag adjusted from 1.81818e+26 to 1.81818e+26 due to act coeff - --- H2O 1.1000E-26 6.3475E-25 -5.7704E+01 | Normal Calc - --- NaCl 1.1000E-26 0.0000E+00 1.2549E+01 | Skipped: IC = 0 and DG >0: 1.255E+01 - --- Cl- 1.1000E-26 6.4114E-25 -1.1657E+02 | Normal calc: diag adjusted from 1.81818e+26 to 1.81818e+26 due to act coeff - --- OH 0.0000E+00 1.1000E-24 -3.2996E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -3.300E+02 - --- O2 5.5000E-27 -5.5000E-27 7.1552E+00 | Delta damped from -1.31178e-26 to -5.5e-27 due to component 5 ( H2) going neg - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.1000E-26 4.5466E-25 4.4366E-25 | Normal Major Calc - --- H2O 0 1.1000E-26 4.0000E-04 4.0000E-04 | minor species alternative calc - --- NaCl 0 1.1000E-26 3.9048E-32-1.1000E-26 | minor species alternative calc - --- Cl- 1 1.1000E-26 6.5214E-25 6.4114E-25 | Normal Major Calc - --- Zeroed species changed to minor: OH - --- OH 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-3.2996E+02 - --- O2 1 5.5000E-27 5.5000E-28-4.9500E-27 | initial nonpos kmoles= 0.000E+00 - --- NaCl(S) c 5.0000E+00 5.0000E+00-6.3014E-25 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 2.0000E+00 1.9996E+00-4.0000E-04 | - --- OH- c 1.1000E-26 4.5466E-25 4.4366E-25 | - --- Na+ c 1.1000E-26 6.5214E-25 6.4114E-25 | - --- H2 c 1.1000E-26 6.6000E-27-4.4000E-27 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2121985462840E+03 - --- subroutine FORCE: Beginning Slope = -0.0230818 - --- subroutine FORCE: End Slope = -0.00230267 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01 - --- H2O(L) 2.000000E+00 1.999600E+00 -1.237155E+02 -1.237155E+02 - --- OH- 1.100000E-26 4.546584E-25 -1.479320E+02 -1.442101E+02 - --- Na+ 1.100000E-26 6.521374E-25 -1.604244E+02 -1.563419E+02 - --- H2 1.100000E-26 6.600000E-27 -7.687542E+01 -7.738635E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 - --- H+ 1 1.100000E-26 4.546584E-25 -5.644851E+01 -5.272666E+01 -8.066500E+01 -7.322130E+01 - --- H2O 0 1.100000E-26 4.000000E-04 -1.814199E+02 -1.294722E+02 -5.770444E+01 -5.756680E+00 - --- NaCl 0 1.100000E-26 3.904774E-32 -1.619682E+02 -1.745169E+02 1.254862E+01 -9.999499E-05 - --- Cl- 1 1.100000E-26 6.521374E-25 -1.306626E+02 -1.265800E+02 -1.165702E+02 -1.084051E+02 - --- OH 0 0.000000E+00 1.100000E-26 -4.152353E+02 -1.526453E+02 -3.299575E+02 -6.762301E+01 - --- O2 1 5.500000E-27 5.500000E-28 -8.652501E+01 -8.882770E+01 7.155163E+00 3.830627E+00 - --- Norms of Delta G(): 1.486079E+02 6.018541E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.9996000E+00 - --- air = 4.0004000E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03 - --- Increment counter increased, step is accepted: 2 - --- Normal element abundance check - passed - --- Get a new basis because OH is better than comp H2 and share nonzero stoic: 0.5 - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - - --- NaCl(S) ( 5) remains as component 0 - --- N2 ( 4) remains as component 1 - --- H2O(L) ( 2) remains as component 2 - --- Na+ ( 6.5e-25) replaces OH- ( 4.5e-25) as component 3 - --- OH- ( 4.5e-25) remains as component 4 - --- OH ( 1.1e-26) replaces H2 ( 6.6e-27) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5 4 2 6.52e-25 4.55e-25 1.1e-26 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) Na+ OH- OH CO2 - --- 7 H+ | 4.55e-25| -0.00 -0.00 -1.00 0.00 1.00 -0.00 0.00 - --- 8 H2O | 0.0004| -0.00 -0.00 -1.00 0.00 0.00 -0.00 0.00 - --- 9 NaCl | 3.9e-32| -1.00 -0.00 0.00 0.00 0.00 -0.00 0.00 - --- 10 Cl- | 6.52e-25| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 - --- 11 H2 | 6.6e-27| -0.00 -0.00 -2.00 0.00 0.00 2.00 0.00 - --- 12 O2 | 5.5e-28| -0.00 -0.00 2.00 0.00 0.00 -4.00 0.00 - ----------------------------------------------------------------------------- - --- Subroutine vcs_deltag called for all noncomponents - --- Species Status decision is reevaluated: All species are minor except for: - --- Major Species : NaCl(S) - --- Major Species : N2 - --- Major Species : H2O(L) - --- Major Species : Na+ - --- Major Species : OH- - --- Major Species : OH - --- CO2 can not be nonzero because needed element C is zero - --- Zeroed Species in an active MS phase (Stoich Constraint): CO2 - --- Major Species : H+ - --- Major Species : Cl- - --- Major Species : H2 - --- Major Species : O2 - --- - --- Element Abundance check passed - -============================================================================================================== - Iteration = 2, Iterations since last evaluation of optimal basis = 0 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.000e+00 - --- air 2 NA 4.000e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.5466E-25 1.6645E-23 -7.3221E+01 | Normal calc: diag adjusted from 4.39891e+24 to 4.3989e+24 due to act coeff - --- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc - --- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc - --- Cl- 6.5214E-25 3.5348E-23 -1.0841E+02 | Normal calc: diag adjusted from 3.06684e+24 to 3.06683e+24 due to act coeff - --- H2 6.6000E-27 2.6254E-25 -1.3525E+02 | Normal Calc - --- O2 5.5000E-28 -5.5000E-28 2.7432E+02 | Delta damped from -8.38208e-26 to -5.5e-28 due to O2 going negative - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.5466E-25 1.7100E-23 1.6645E-23 | Normal Major Calc - --- H2O 0 4.0000E-04 4.0000E-02 3.9600E-02 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9052E-32 3.9048E-36 | minor species alternative calc - --- Cl- 1 6.5214E-25 3.6000E-23 3.5348E-23 | Normal Major Calc - --- H2 1 6.6000E-27 2.6914E-25 2.6254E-25 | Normal Major Calc - --- O2 1 5.5000E-28 5.5000E-29-4.9500E-28 | initial nonpos kmoles= 0.000E+00 - --- NaCl(S) c 5.0000E+00 5.0000E+00-3.5348E-23 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9996E+00 1.9600E+00-3.9600E-02 | - --- Na+ c 6.5214E-25 3.6000E-23 3.5348E-23 | - --- OH- c 4.5466E-25 1.7100E-23 1.6645E-23 | - --- OH c 1.1000E-26 5.3805E-25 5.2705E-25 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2122820993609E+03 - --- subroutine FORCE: Beginning Slope = -0.227965 - --- subroutine FORCE: End Slope = -0.0459899 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305517E+01 - --- H2O(L) 1.999600E+00 1.960000E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 6.521374E-25 3.599971E-23 -1.563419E+02 -1.523108E+02 - --- OH- 4.546584E-25 1.710003E-23 -1.442101E+02 -1.405629E+02 - --- OH 1.100000E-26 5.380528E-25 -1.526453E+02 -1.487651E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02 - --- H+ 1 4.546584E-25 1.710003E-23 -5.272666E+01 -4.907937E+01 -7.322130E+01 -6.592672E+01 - --- H2O 0 4.000000E-04 4.000000E-02 -1.294722E+02 -1.248769E+02 -5.756680E+00 -1.161360E+00 - --- NaCl 0 3.904774E-32 3.905164E-32 -1.745169E+02 -1.745266E+02 -9.999499E-05 -9.850336E-03 - --- Cl- 1 6.521374E-25 3.599971E-23 -1.265800E+02 -1.225490E+02 -1.084051E+02 -1.003431E+02 - --- H2 1 6.600000E-27 2.691364E-25 -7.738635E+01 -7.368805E+01 -1.352460E+02 -1.237873E+02 - --- O2 1 5.500000E-28 5.500000E-29 -8.882770E+01 -9.114013E+01 2.743227E+02 2.564894E+02 - --- Norms of Delta G(): 1.358250E+02 1.261788E+02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.9600000E+00 - --- air = 4.0400000E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2122820993609E+03 - --- Increment counter increased, step is accepted: 3 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: H2O - --- Noncomponent turned from major to minor: O2 - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 3, Iterations since last evaluation of optimal basis = 1 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.960e+00 - --- air 2 NA 4.040e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7100E-23 5.6368E-22 -6.5927E+01 | Normal calc: diag adjusted from 1.16959e+23 to 1.16959e+23 due to act coeff - --- H2O 4.0000E-02 4.6919E-02 -1.1614E+00 | Normal Calc - --- NaCl 3.9052E-32 3.8467E-34 -9.8503E-03 | Normal Calc - --- Cl- 3.6000E-23 1.8062E-21 -1.0034E+02 | Normal calc: diag adjusted from 5.5556e+22 to 5.55559e+22 due to act coeff - --- H2 2.6914E-25 1.1102E-23 -1.2379E+02 | Normal Calc - --- O2 5.5000E-29 0.0000E+00 2.5649E+02 | Skipped: IC = 0 and DG >0: 2.565E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.7100E-23 5.8078E-22 5.6368E-22 | Normal Major Calc - --- H2O 1 4.0000E-02 8.6919E-02 4.6919E-02 | Normal Major Calc - --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered - --- Cl- 1 3.6000E-23 1.8422E-21 1.8062E-21 | Normal Major Calc - --- H2 1 2.6914E-25 1.1371E-23 1.1102E-23 | Normal Major Calc - --- O2 0 5.5000E-29 5.5000E-29 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.8062E-21 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9600E+00 1.9131E+00-4.6919E-02 | - --- Na+ c 3.6000E-23 1.8422E-21 1.8062E-21 | - --- OH- c 1.7100E-23 5.8078E-22 5.6368E-22 | - --- OH c 5.3805E-25 2.2742E-23 2.2204E-23 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2122820993609E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123163220058E+03 - --- subroutine FORCE: Beginning Slope = -0.0544898 - --- subroutine FORCE: End Slope = -0.0186179 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.305517E+01 -2.306672E+01 - --- H2O(L) 1.960000E+00 1.913081E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 3.599971E-23 1.842164E-21 -1.523108E+02 -1.483514E+02 - --- OH- 1.710003E-23 5.807756E-22 -1.405629E+02 -1.370133E+02 - --- OH 5.380528E-25 2.274244E-23 -1.487651E+02 -1.450326E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082215E+02 - --- H+ 1 1.710003E-23 5.807756E-22 -4.907937E+01 -4.552986E+01 -6.592672E+01 -5.882769E+01 - --- H2O 1 4.000000E-02 8.691895E-02 -1.248769E+02 -1.241123E+02 -1.161360E+00 -3.968102E-01 - --- NaCl 0 3.905164E-32 3.905164E-32 -1.745266E+02 -1.745382E+02 -9.850336E-03 -2.139702E-02 - --- Cl- 1 3.599971E-23 1.842164E-21 -1.225490E+02 -1.185896E+02 -1.003431E+02 -9.242423E+01 - --- H2 1 2.691364E-25 1.137133E-23 -7.368805E+01 -6.995596E+01 -1.237873E+02 -1.125902E+02 - --- O2 0 5.500000E-29 5.500000E-29 -9.114013E+01 -9.115168E+01 2.564894E+02 2.415479E+02 - --- Norms of Delta G(): 1.261788E+02 1.176329E+02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.9130811E+00 - --- air = 4.0869189E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2122820993609E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123163220058E+03 - --- Increment counter increased, step is accepted: 4 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.913e+00 - --- air 2 NA 4.087e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 5.8078E-22 1.7083E-20 -5.8828E+01 | Normal calc: diag adjusted from 3.44367e+21 to 3.44366e+21 due to act coeff - --- H2O 8.6919E-02 3.5240E-02 -3.9681E-01 | Normal Calc - --- NaCl 3.9052E-32 8.3559E-34 -2.1397E-02 | Normal Calc - --- Cl- 1.8422E-21 8.5130E-20 -9.2424E+01 | Normal calc: diag adjusted from 1.08568e+21 to 1.08568e+21 due to act coeff - --- H2 1.1371E-23 4.2676E-22 -1.1259E+02 | Normal Calc - --- O2 5.5000E-29 0.0000E+00 2.4155E+02 | Skipped: IC = 0 and DG >0: 2.415E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 5.8078E-22 1.7664E-20 1.7083E-20 | Normal Major Calc - --- H2O 1 8.6919E-02 1.2216E-01 3.5240E-02 | Normal Major Calc - --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.8422E-21 8.6973E-20 8.5130E-20 | Normal Major Calc - --- H2 1 1.1371E-23 4.3814E-22 4.2676E-22 | Normal Major Calc - --- O2 0 5.5000E-29 5.5000E-29 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-8.5130E-20 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9131E+00 1.8778E+00-3.5240E-02 | - --- Na+ c 1.8422E-21 8.6973E-20 8.5130E-20 | - --- OH- c 5.8078E-22 1.7664E-20 1.7083E-20 | - --- OH c 2.2742E-23 8.7627E-22 8.5353E-22 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123163220058E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123241206488E+03 - --- subroutine FORCE: Beginning Slope = -0.0139835 - --- subroutine FORCE: End Slope = -0.00229237 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306672E+01 -2.307531E+01 - --- H2O(L) 1.913081E+00 1.877841E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.842164E-21 8.697260E-20 -1.483514E+02 -1.444782E+02 - --- OH- 5.807756E-22 1.766365E-20 -1.370133E+02 -1.335798E+02 - --- OH 2.274244E-23 8.762709E-22 -1.450326E+02 -1.413898E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082215E+02 -5.082301E+02 - --- H+ 1 5.807756E-22 1.766365E-20 -4.552986E+01 -4.209637E+01 -5.882769E+01 -5.196071E+01 - --- H2O 1 8.691895E-02 1.221587E-01 -1.241123E+02 -1.237806E+02 -3.968102E-01 -6.505054E-02 - --- NaCl 0 3.905164E-32 3.905164E-32 -1.745382E+02 -1.745468E+02 -2.139702E-02 -2.998264E-02 - --- Cl- 1 1.842164E-21 8.697260E-20 -1.185896E+02 -1.147163E+02 -9.242423E+01 -8.467774E+01 - --- H2 1 1.137133E-23 4.381355E-22 -6.995596E+01 -6.631312E+01 -1.125902E+02 -1.016617E+02 - --- O2 0 5.500000E-29 5.500000E-29 -9.115168E+01 -9.116027E+01 2.415479E+02 2.269679E+02 - --- Norms of Delta G(): 1.176329E+02 1.093311E+02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8778413E+00 - --- air = 4.1221587E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123163220058E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123241206488E+03 - --- Increment counter increased, step is accepted: 5 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 5, Iterations since last evaluation of optimal basis = 3 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.878e+00 - --- air 2 NA 4.122e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7664E-20 4.5891E-19 -5.1961E+01 | Normal calc: diag adjusted from 1.13227e+20 to 1.13227e+20 due to act coeff - --- H2O 1.2216E-01 8.1892E-03 -6.5051E-02 | Normal Calc - --- NaCl 3.9052E-32 1.1709E-33 -2.9983E-02 | Normal Calc - --- Cl- 8.6973E-20 3.6823E-18 -8.4678E+01 | Normal calc: diag adjusted from 2.29957e+19 to 2.29957e+19 due to act coeff - --- H2 4.3814E-22 1.4847E-20 -1.0166E+02 | Normal Calc - --- O2 5.5000E-29 0.0000E+00 2.2697E+02 | Skipped: IC = 0 and DG >0: 2.270E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.7664E-20 4.7657E-19 4.5891E-19 | Normal Major Calc - --- H2O 1 1.2216E-01 1.3035E-01 8.1892E-03 | Normal Major Calc - --- NaCl 0 3.9052E-32 4.0240E-32 1.1886E-33 | minor species alternative calc - --- Cl- 1 8.6973E-20 3.7693E-18 3.6823E-18 | Normal Major Calc - --- H2 1 4.3814E-22 1.5285E-20 1.4847E-20 | Normal Major Calc - --- O2 0 5.5000E-29 5.5000E-39-5.5000E-29 | minor species alternative calc - --- NaCl(S) c 5.0000E+00 5.0000E+00-3.6823E-18 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8778E+00 1.8697E+00-8.1892E-03 | - --- Na+ c 8.6973E-20 3.7693E-18 3.6823E-18 | - --- OH- c 1.7664E-20 4.7657E-19 4.5891E-19 | - --- OH c 8.7627E-22 3.0571E-20 2.9694E-20 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123241206488E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243929345E+03 - --- subroutine FORCE: Beginning Slope = -0.00053271 - --- subroutine FORCE: End Slope = -1.76017e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307531E+01 -2.307729E+01 - --- H2O(L) 1.877841E+00 1.869652E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 8.697260E-20 3.769301E-18 -1.444782E+02 -1.407048E+02 - --- OH- 1.766365E-20 4.765725E-19 -1.335798E+02 -1.302804E+02 - --- OH 8.762709E-22 3.057066E-20 -1.413898E+02 -1.378397E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082301E+02 -5.082321E+02 - --- H+ 1 1.766365E-20 4.765725E-19 -4.209637E+01 -3.879688E+01 -5.196071E+01 -4.536174E+01 - --- H2O 1 1.221587E-01 1.303479E-01 -1.237806E+02 -1.237177E+02 -6.505054E-02 -2.149391E-03 - --- NaCl 0 3.905164E-32 4.024024E-32 -1.745468E+02 -1.745188E+02 -2.998264E-02 -1.984652E-03 - --- Cl- 1 8.697260E-20 3.769301E-18 -1.147163E+02 -1.109429E+02 -8.467774E+01 -7.713089E+01 - --- H2 1 4.381355E-22 1.528533E-20 -6.631312E+01 -6.276298E+01 -1.016617E+02 -9.101127E+01 - --- O2 0 5.500000E-29 5.499996E-39 -9.116027E+01 -1.141881E+02 2.269679E+02 1.897395E+02 - --- Norms of Delta G(): 1.093311E+02 9.335505E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8696521E+00 - --- air = 4.1303479E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123241206488E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243929345E+03 - --- Increment counter increased, step is accepted: 6 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 6, Iterations since last evaluation of optimal basis = 4 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.870e+00 - --- air 2 NA 4.130e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.7657E-19 1.0809E-17 -4.5362E+01 | Normal calc: diag adjusted from 4.19663e+18 to 4.19663e+18 due to act coeff - --- H2O 1.3035E-01 2.8930E-04 -2.1494E-03 | Normal Calc - --- NaCl 4.0240E-32 7.9863E-35 -1.9847E-03 | Normal Calc - --- Cl- 3.7693E-18 1.4537E-16 -7.7131E+01 | Normal calc: diag adjusted from 5.30602e+17 to 5.30601e+17 due to act coeff - --- H2 1.5285E-20 4.6371E-19 -9.1011E+01 | Normal Calc - --- O2 5.5000E-39 0.0000E+00 1.8974E+02 | Skipped: IC = 0 and DG >0: 1.897E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.7657E-19 1.1286E-17 1.0809E-17 | Normal Major Calc - --- H2O 1 1.3035E-01 1.3064E-01 2.8930E-04 | Normal Major Calc - --- NaCl 0 4.0240E-32 4.0240E-32 0.0000E+00 | minor species not considered - --- Cl- 1 3.7693E-18 1.4913E-16 1.4537E-16 | Normal Major Calc - --- H2 1 1.5285E-20 4.7900E-19 4.6371E-19 | Normal Major Calc - --- O2 0 5.5000E-39 5.5000E-39 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.4537E-16 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8697E+00 1.8694E+00-2.8930E-04 | - --- Na+ c 3.7693E-18 1.4913E-16 1.4537E-16 | - --- OH- c 4.7657E-19 1.1286E-17 1.0809E-17 | - --- OH c 3.0571E-20 9.5800E-19 9.2742E-19 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243929345E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- subroutine FORCE: Beginning Slope = -6.21815e-07 - --- subroutine FORCE: End Slope = -7.10774e-10 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307729E+01 -2.307736E+01 - --- H2O(L) 1.869652E+00 1.869363E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 3.769301E-18 1.491344E-16 -1.407048E+02 -1.370267E+02 - --- OH- 4.765725E-19 1.128567E-17 -1.302804E+02 -1.271155E+02 - --- OH 3.057066E-20 9.579955E-19 -1.378397E+02 -1.343949E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082322E+02 - --- H+ 1 4.765725E-19 1.128567E-17 -3.879688E+01 -3.563206E+01 -4.536174E+01 -3.903210E+01 - --- H2O 1 1.303479E-01 1.306372E-01 -1.237177E+02 -1.237155E+02 -2.149391E-03 -2.456850E-06 - --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -1.984652E-03 -2.054692E-03 - --- Cl- 1 3.769301E-18 1.491344E-16 -1.109429E+02 -1.072648E+02 -7.713089E+01 -6.977467E+01 - --- H2 1 1.528533E-20 4.789978E-19 -6.276298E+01 -5.931825E+01 -9.101127E+01 -8.067707E+01 - --- O2 0 5.499996E-39 5.499996E-39 -1.141881E+02 -1.141882E+02 1.897395E+02 1.759605E+02 - --- Norms of Delta G(): 9.335505E+01 8.550136E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693628E+00 - --- air = 4.1306372E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243929345E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Increment counter increased, step is accepted: 7 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.1286E-17 2.2025E-16 -3.9032E+01 | Normal calc: diag adjusted from 1.77216e+17 to 1.77216e+17 due to act coeff - --- H2O 1.3064E-01 3.3144E-07 -2.4569E-06 | Normal Calc - --- NaCl 4.0240E-32 8.2681E-35 -2.0547E-03 | Normal Calc - --- Cl- 1.4913E-16 5.2029E-15 -6.9775E+01 | Normal calc: diag adjusted from 1.34107e+16 to 1.34107e+16 due to act coeff - --- H2 4.7900E-19 1.2881E-17 -8.0677E+01 | Normal Calc - --- O2 5.5000E-39 0.0000E+00 1.7596E+02 | Skipped: IC = 0 and DG >0: 1.760E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.1286E-17 2.3154E-16 2.2025E-16 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01 3.3144E-07 | Normal Major Calc - --- NaCl 0 4.0240E-32 4.0240E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.4913E-16 5.3520E-15 5.2029E-15 | Normal Major Calc - --- H2 1 4.7900E-19 1.3360E-17 1.2881E-17 | Normal Major Calc - --- O2 0 5.5000E-39 5.5000E-39 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-5.2029E-15 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00-3.3144E-07 | - --- Na+ c 1.4913E-16 5.3520E-15 5.2029E-15 | - --- OH- c 1.1286E-17 2.3154E-16 2.2025E-16 | - --- OH c 9.5800E-19 2.6721E-17 2.5763E-17 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- subroutine FORCE: Beginning Slope = -1.18696e-12 - --- subroutine FORCE: End Slope = -3.33952e-13 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869363E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.491344E-16 5.352045E-15 -1.370267E+02 -1.334463E+02 - --- OH- 1.128567E-17 2.315378E-16 -1.271155E+02 -1.240943E+02 - --- OH 9.579955E-19 2.672075E-17 -1.343949E+02 -1.310666E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 1.128567E-17 2.315378E-16 -3.563206E+01 -3.261085E+01 -3.903210E+01 -3.298968E+01 - --- H2O 1 1.306372E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.456850E-06 -3.225864E-12 - --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -2.054692E-03 -2.054772E-03 - --- Cl- 1 1.491344E-16 5.352045E-15 -1.072648E+02 -1.036844E+02 -6.977467E+01 -6.261389E+01 - --- H2 1 4.789978E-19 1.336038E-17 -5.931825E+01 -5.598989E+01 -8.067707E+01 -7.069201E+01 - --- O2 0 5.499996E-39 5.499996E-39 -1.141882E+02 -1.141882E+02 1.759605E+02 1.626471E+02 - --- Norms of Delta G(): 8.550136E+01 7.795325E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693625E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Increment counter increased, step is accepted: 8 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.3154E-16 3.8192E-15 -3.2990E+01 | Normal calc: diag adjusted from 8.6379e+15 to 8.63789e+15 due to act coeff - --- H2O 1.3064E-01 0.0000E+00 -3.2259E-12 | Skipped: superconverged DG = -3.226E-12 - --- NaCl 4.0240E-32 8.2685E-35 -2.0548E-03 | Normal Calc - --- Cl- 5.3520E-15 1.6756E-13 -6.2614E+01 | Normal calc: diag adjusted from 3.73689e+14 to 3.73688e+14 due to act coeff - --- H2 1.3360E-17 3.1482E-16 -7.0692E+01 | Normal Calc - --- O2 5.5000E-39 0.0000E+00 1.6265E+02 | Skipped: IC = 0 and DG >0: 1.626E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.3154E-16 4.0507E-15 3.8192E-15 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged - --- NaCl 0 4.0240E-32 4.0240E-32 0.0000E+00 | minor species not considered - --- Cl- 1 5.3520E-15 1.7291E-13 1.6756E-13 | Normal Major Calc - --- H2 1 1.3360E-17 3.2818E-16 3.1482E-16 | Normal Major Calc - --- O2 0 5.5000E-39 5.5000E-39 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.6756E-13 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00-4.4488E-15 | - --- Na+ c 5.3520E-15 1.7291E-13 1.6756E-13 | - --- OH- c 2.3154E-16 4.0507E-15 3.8192E-15 | - --- OH c 2.6721E-17 6.5637E-16 6.2965E-16 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- subroutine FORCE: Beginning Slope = -1.06396e-11 - --- subroutine FORCE: End Slope = -9.45012e-12 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 5.352045E-15 1.729085E-13 -1.334463E+02 -1.299710E+02 - --- OH- 2.315378E-16 4.050722E-15 -1.240943E+02 -1.212324E+02 - --- OH 2.672075E-17 6.563687E-16 -1.310666E+02 -1.278653E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 2.315378E-16 4.050722E-15 -3.261085E+01 -2.974895E+01 -3.298968E+01 -2.726587E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.225864E-12 -3.026912E-12 - --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -2.054772E-03 -2.054772E-03 - --- Cl- 1 5.352045E-15 1.729085E-13 -1.036844E+02 -1.002091E+02 -6.261389E+01 -5.566333E+01 - --- H2 1 1.336038E-17 3.281844E-16 -5.598989E+01 -5.278861E+01 -7.069201E+01 -6.108817E+01 - --- O2 0 5.499996E-39 5.499996E-39 -1.141882E+02 -1.141882E+02 1.626471E+02 1.498420E+02 - --- Norms of Delta G(): 7.795325E+01 7.074156E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693625E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Increment counter increased, step is accepted: 9 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 9, Iterations since last evaluation of optimal basis = 7 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.0507E-15 5.5223E-14 -2.7266E+01 | Normal calc: diag adjusted from 4.93739e+14 to 4.93739e+14 due to act coeff - --- H2O 1.3064E-01 0.0000E+00 -3.0269E-12 | Skipped: superconverged DG = -3.027E-12 - --- NaCl 4.0240E-32 8.2685E-35 -2.0548E-03 | Normal Calc - --- Cl- 1.7291E-13 4.8123E-12 -5.5663E+01 | Normal calc: diag adjusted from 1.15668e+13 to 1.15668e+13 due to act coeff - --- H2 3.2818E-16 6.6827E-15 -6.1088E+01 | Normal Calc - --- O2 5.5000E-39 0.0000E+00 1.4984E+02 | Skipped: IC = 0 and DG >0: 1.498E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.0507E-15 5.9274E-14 5.5223E-14 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged - --- NaCl 0 4.0240E-32 4.0323E-32 8.2770E-35 | minor species alternative calc - --- Cl- 1 1.7291E-13 4.9852E-12 4.8123E-12 | Normal Major Calc - --- H2 1 3.2818E-16 7.0109E-15 6.6827E-15 | Normal Major Calc - --- O2 0 5.5000E-39 5.5000E-49-5.5000E-39 | minor species alternative calc - --- NaCl(S) c 5.0000E+00 5.0000E+00-4.8123E-12 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00-6.8589E-14 | - --- Na+ c 1.7291E-13 4.9852E-12 4.8123E-12 | - --- OH- c 4.0507E-15 5.9274E-14 5.5223E-14 | - --- OH c 6.5637E-16 1.4022E-14 1.3365E-14 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932459E+03 - --- subroutine FORCE: Beginning Slope = -2.69785e-10 - --- subroutine FORCE: End Slope = -2.37074e-10 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.729085E-13 4.985249E-12 -1.299710E+02 -1.266095E+02 - --- OH- 4.050722E-15 5.927399E-14 -1.212324E+02 -1.185492E+02 - --- OH 6.563687E-16 1.402182E-14 -1.278653E+02 -1.248036E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 4.050722E-15 5.927399E-14 -2.974895E+01 -2.706568E+01 -2.726587E+01 -2.189934E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.026912E-12 2.174261E-12 - --- NaCl 0 4.024024E-32 4.032301E-32 -1.745188E+02 -1.745168E+02 -2.054772E-03 0.000000E+00 - --- Cl- 1 1.729085E-13 4.985249E-12 -1.002091E+02 -9.684767E+01 -5.566333E+01 -4.894040E+01 - --- H2 1 3.281844E-16 7.010911E-15 -5.278861E+01 -4.972696E+01 -6.108817E+01 -5.190322E+01 - --- O2 0 5.499996E-39 5.499996E-49 -1.141882E+02 -1.372140E+02 1.498420E+02 1.145695E+02 - --- Norms of Delta G(): 7.074156E+01 5.581944E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693625E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243932459E+03 - --- Increment counter increased, step is accepted: 10 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 10, Iterations since last evaluation of optimal basis = 8 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 5.9274E-14 6.4903E-13 -2.1899E+01 | Normal calc: diag adjusted from 3.37416e+13 to 3.37416e+13 due to act coeff - --- H2O 1.3064E-01 0.0000E+00 2.1743E-12 | Skipped: superconverged DG = 2.174E-12 - --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 - --- Cl- 4.9852E-12 1.2199E-10 -4.8940E+01 | Normal calc: diag adjusted from 4.01184e+11 to 4.01181e+11 due to act coeff - --- H2 7.0109E-15 1.2130E-13 -5.1903E+01 | Normal Calc - --- O2 5.5000E-49 0.0000E+00 1.1457E+02 | Skipped: IC = 0 and DG >0: 1.146E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 5.9274E-14 7.0830E-13 6.4903E-13 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 4.9852E-12 1.2698E-10 1.2199E-10 | Normal Major Calc - --- H2 1 7.0109E-15 1.2831E-13 1.2130E-13 | Normal Major Calc - --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.2199E-10 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00-8.9162E-13 | - --- Na+ c 4.9852E-12 1.2698E-10 1.2199E-10 | - --- OH- c 5.9274E-14 7.0830E-13 6.4903E-13 | - --- OH c 1.4022E-14 2.5661E-13 2.4259E-13 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932459E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932513E+03 - --- subroutine FORCE: Beginning Slope = -5.99079e-09 - --- subroutine FORCE: End Slope = -5.19663e-09 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 4.985249E-12 1.269762E-10 -1.266095E+02 -1.233721E+02 - --- OH- 5.927399E-14 7.083047E-13 -1.185492E+02 -1.160685E+02 - --- OH 1.402182E-14 2.566144E-13 -1.248036E+02 -1.218967E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 5.927399E-14 7.083047E-13 -2.706568E+01 -2.458504E+01 -2.189934E+01 -1.693805E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.174261E-12 1.332836E-10 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 -8.526513E-14 - --- Cl- 1 4.985249E-12 1.269762E-10 -9.684767E+01 -9.361021E+01 -4.894040E+01 -4.246549E+01 - --- H2 1 7.010911E-15 1.283072E-13 -4.972696E+01 -4.682000E+01 -5.190322E+01 -4.318234E+01 - --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 1.145695E+02 1.029417E+02 - --- Norms of Delta G(): 5.581944E+01 4.924754E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693625E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932459E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243932513E+03 - --- Increment counter increased, step is accepted: 11 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 11, Iterations since last evaluation of optimal basis = 9 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 7.0830E-13 5.9987E-12 -1.6938E+01 | Normal calc: diag adjusted from 2.82364e+12 to 2.82364e+12 due to act coeff - --- H2O 1.3064E-01 -1.7981E-11 1.3328E-10 | Normal Calc - --- NaCl 4.0323E-32 0.0000E+00 -8.5265E-14 | Skipped: superconverged DG = -8.527E-14 - --- Cl- 1.2698E-10 2.6961E-09 -4.2465E+01 | Normal calc: diag adjusted from 1.5751e+10 to 1.57504e+10 due to act coeff - --- H2 1.2831E-13 1.8469E-12 -4.3182E+01 | Normal Calc - --- O2 5.5000E-49 0.0000E+00 1.0294E+02 | Skipped: IC = 0 and DG >0: 1.029E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 7.0830E-13 6.7070E-12 5.9987E-12 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-1.7981E-11 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.2698E-10 2.8231E-09 2.6961E-09 | Normal Major Calc - --- H2 1 1.2831E-13 1.9752E-12 1.8469E-12 | Normal Major Calc - --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-2.6961E-09 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 8.2881E-12 | - --- Na+ c 1.2698E-10 2.8231E-09 2.6961E-09 | - --- OH- c 7.0830E-13 6.7070E-12 5.9987E-12 | - --- OH c 2.5661E-13 3.9504E-12 3.6937E-12 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932513E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243933538E+03 - --- subroutine FORCE: Beginning Slope = -1.14675e-07 - --- subroutine FORCE: End Slope = -9.79092e-08 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.269762E-10 2.823125E-09 -1.233721E+02 -1.202707E+02 - --- OH- 7.083047E-13 6.706956E-12 -1.160685E+02 -1.138208E+02 - --- OH 2.566144E-13 3.950352E-12 -1.218967E+02 -1.191627E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 7.083047E-13 6.706956E-12 -2.458504E+01 -2.233728E+01 -1.693805E+01 -1.244253E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.332836E-10 2.889323E-09 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -8.526513E-14 2.927436E-12 - --- Cl- 1 1.269762E-10 2.823125E-09 -9.361021E+01 -9.050888E+01 -4.246549E+01 -3.626282E+01 - --- H2 1 1.283072E-13 1.975176E-12 -4.682000E+01 -4.408602E+01 -4.318234E+01 -3.498039E+01 - --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 1.029417E+02 9.200573E+01 - --- Norms of Delta G(): 4.924754E+01 4.312480E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693625E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 5.0000000E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932513E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243933538E+03 - --- Increment counter increased, step is accepted: 12 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 12, Iterations since last evaluation of optimal basis = 10 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 6.7070E-12 4.1726E-11 -1.2443E+01 | Normal calc: diag adjusted from 2.98198e+11 to 2.98198e+11 due to act coeff - --- H2O 1.3064E-01 -3.8978E-10 2.8893E-09 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 2.9274E-12 | Skipped: superconverged DG = 2.927E-12 - --- Cl- 2.8231E-09 5.1196E-08 -3.6263E+01 | Normal calc: diag adjusted from 7.08435e+08 to 7.08315e+08 due to act coeff - --- H2 1.9752E-12 2.3031E-11 -3.4980E+01 | Normal Calc - --- O2 5.5000E-49 0.0000E+00 9.2006E+01 | Skipped: IC = 0 and DG >0: 9.201E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 6.7070E-12 4.8433E-11 4.1726E-11 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-3.8978E-10 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.8231E-09 5.4019E-08 5.1196E-08 | Normal Major Calc - --- H2 1 1.9752E-12 2.5006E-11 2.3031E-11 | Normal Major Calc - --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-5.1196E-08 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 3.0199E-10 | - --- Na+ c 2.8231E-09 5.4019E-08 5.1196E-08 | - --- OH- c 6.7070E-12 4.8433E-11 4.1726E-11 | - --- OH c 3.9504E-12 5.0012E-11 4.6062E-11 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243933538E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243949950E+03 - --- subroutine FORCE: Beginning Slope = -1.85783e-06 - --- subroutine FORCE: End Slope = -1.5554e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 2.823125E-09 5.401906E-08 -1.202707E+02 -1.173204E+02 - --- OH- 6.706956E-12 4.843273E-11 -1.138208E+02 -1.118449E+02 - --- OH 3.950352E-12 5.001197E-11 -1.191627E+02 -1.166242E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 6.706956E-12 4.843273E-11 -2.233728E+01 -2.036139E+01 -1.244253E+01 -8.490760E+00 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.889323E-09 5.477331E-08 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.927436E-12 8.054712E-11 - --- Cl- 1 2.823125E-09 5.401906E-08 -9.050888E+01 -8.755853E+01 -3.626282E+01 -3.036213E+01 - --- H2 1 1.975176E-12 2.500598E-11 -4.408602E+01 -4.154756E+01 -3.498039E+01 -2.736502E+01 - --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 9.200573E+01 8.185190E+01 - --- Norms of Delta G(): 4.312480E+01 3.751118E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693626E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 4.9999999E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243933538E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123243949950E+03 - --- Increment counter increased, step is accepted: 13 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 13, Iterations since last evaluation of optimal basis = 11 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.8433E-11 2.0562E-10 -8.4908E+00 | Normal calc: diag adjusted from 4.12944e+10 to 4.12944e+10 due to act coeff - --- H2O 1.3064E-01 -7.3891E-09 5.4773E-08 | Normal Calc - --- NaCl 4.0323E-32 0.0000E+00 8.0547E-11 | Skipped: superconverged DG = 8.055E-11 - --- Cl- 5.4019E-08 8.2067E-07 -3.0362E+01 | Normal calc: diag adjusted from 3.7024e+07 to 3.69965e+07 due to act coeff - --- H2 2.5006E-11 2.2810E-10 -2.7365E+01 | Normal Calc - --- O2 5.5000E-49 0.0000E+00 8.1852E+01 | Skipped: IC = 0 and DG >0: 8.185E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.8433E-11 2.5405E-10 2.0562E-10 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-7.3891E-09 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc - --- Cl- 1 5.4019E-08 8.7469E-07 8.2067E-07 | Normal Major Calc - --- H2 1 2.5006E-11 2.5310E-10 2.2810E-10 | Normal Major Calc - --- O2 0 5.5000E-49 5.5000E-59-5.5000E-49 | minor species alternative calc - --- NaCl(S) c 5.0000E+00 5.0000E+00-8.2067E-07 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 6.7273E-09 | - --- Na+ c 5.4019E-08 8.7469E-07 8.2067E-07 | - --- OH- c 4.8433E-11 2.5405E-10 2.0562E-10 | - --- OH c 5.0012E-11 5.0620E-10 4.5619E-10 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243949950E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123244166934E+03 - --- subroutine FORCE: Beginning Slope = -2.49254e-05 - --- subroutine FORCE: End Slope = -2.03601e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+00 4.999999E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 5.401906E-08 8.746936E-07 -1.173204E+02 -1.145403E+02 - --- OH- 4.843273E-11 2.540482E-10 -1.118449E+02 -1.101920E+02 - --- OH 5.001197E-11 5.062047E-10 -1.166242E+02 -1.143096E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 4.843273E-11 2.540482E-10 -2.036139E+01 -1.870849E+01 -8.490760E+00 -5.184974E+00 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 5.477331E-08 8.762610E-07 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 8.054712E-11 1.703768E-09 - --- Cl- 1 5.401906E-08 8.746936E-07 -8.755853E+01 -8.477845E+01 -3.036213E+01 -2.480197E+01 - --- H2 1 2.500598E-11 2.531024E-10 -4.154756E+01 -3.923288E+01 -2.736502E+01 -2.042098E+01 - --- O2 0 5.499996E-49 5.500000E-59 -1.372140E+02 -1.602399E+02 8.185190E+01 4.956734E+01 - --- Norms of Delta G(): 3.751118E+01 2.420729E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693642E+00 - --- air = 4.1306375E+00 - --- NaCl(S) = 4.9999991E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123243949950E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123244166934E+03 - --- Increment counter increased, step is accepted: 14 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 14, Iterations since last evaluation of optimal basis = 12 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.5405E-10 6.5862E-10 -5.1850E+00 | Normal calc: diag adjusted from 7.87252e+09 to 7.87251e+09 due to act coeff - --- H2O 1.3064E-01 -1.1821E-07 8.7626E-07 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 1.7038E-09 | Skipped: IC = 0 and DG >0: 1.704E-09 - --- Cl- 8.7469E-07 1.0879E-05 -2.4802E+01 | Normal calc: diag adjusted from 2.28651e+06 to 2.27977e+06 due to act coeff - --- H2 2.5310E-10 1.7229E-09 -2.0421E+01 | Normal Calc - --- O2 5.5000E-59 0.0000E+00 4.9567E+01 | Skipped: IC = 0 and DG >0: 4.957E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.5405E-10 9.1267E-10 6.5862E-10 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-1.1821E-07 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 8.7469E-07 1.1754E-05 1.0879E-05 | Normal Major Calc - --- H2 1 2.5310E-10 1.9760E-09 1.7229E-09 | Normal Major Calc - --- O2 0 5.5000E-59 5.5000E-59 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.0879E-05 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 1.1411E-07 | - --- Na+ c 8.7469E-07 1.1754E-05 1.0879E-05 | - --- OH- c 2.5405E-10 9.1267E-10 6.5862E-10 | - --- OH c 5.0620E-10 3.9519E-09 3.4457E-09 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123244166934E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123246474334E+03 - --- subroutine FORCE: Beginning Slope = -0.000269863 - --- subroutine FORCE: End Slope = -0.000213657 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999999E+00 4.999988E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869362E+00 1.869363E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 8.746936E-07 1.175385E-05 -1.145403E+02 -1.119577E+02 - --- OH- 2.540482E-10 9.126655E-10 -1.101920E+02 -1.089286E+02 - --- OH 5.062047E-10 3.951936E-09 -1.143096E+02 -1.122545E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 2.540482E-10 9.126655E-10 -1.870849E+01 -1.744498E+01 -5.184974E+00 -2.658081E+00 - --- H2O 1 1.306375E-01 1.306374E-01 -1.237155E+02 -1.237155E+02 8.762610E-07 1.155224E-05 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.703768E-09 2.907063E-08 - --- Cl- 1 8.746936E-07 1.175385E-05 -8.477845E+01 -8.219583E+01 -2.480197E+01 -1.963673E+01 - --- H2 1 2.531024E-10 1.975968E-09 -3.923288E+01 -3.717786E+01 -2.042098E+01 -1.425589E+01 - --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 4.956734E+01 4.134723E+01 - --- Norms of Delta G(): 2.420729E+01 1.960226E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8693861E+00 - --- air = 4.1306374E+00 - --- NaCl(S) = 4.9999882E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123244166934E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123246474334E+03 - --- Increment counter increased, step is accepted: 15 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 15, Iterations since last evaluation of optimal basis = 13 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.869e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 9.1267E-10 1.2130E-09 -2.6581E+00 | Normal calc: diag adjusted from 2.19138e+09 to 2.19138e+09 due to act coeff - --- H2O 1.3064E-01 -1.5584E-06 1.1552E-05 | Normal calc: diag adjusted from 7.41269 to 7.41269 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 2.9071E-08 | Skipped: IC = 0 and DG >0: 2.907E-08 - --- Cl- 1.1754E-05 1.1662E-04 -1.9637E+01 | Normal calc: diag adjusted from 170155 to 168384 due to act coeff - --- H2 1.9760E-09 9.3897E-09 -1.4256E+01 | Normal calc: diag adjusted from 1.51824e+09 to 1.51824e+09 due to act coeff - --- O2 5.5000E-59 0.0000E+00 4.1347E+01 | Skipped: IC = 0 and DG >0: 4.135E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 9.1267E-10 2.1256E-09 1.2130E-09 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-1.5584E-06 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.1754E-05 1.2837E-04 1.1662E-04 | Normal Major Calc - --- H2 1 1.9760E-09 1.1366E-08 9.3897E-09 | Normal Major Calc - --- O2 0 5.5000E-59 5.5000E-59 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 4.9999E+00-1.1662E-04 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 1.5384E-06 | - --- Na+ c 1.1754E-05 1.2837E-04 1.1662E-04 | - --- OH- c 9.1267E-10 2.1256E-09 1.2130E-09 | - --- OH c 3.9519E-09 2.2731E-08 1.8779E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474334E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123265633015E+03 - --- subroutine FORCE: Beginning Slope = -0.00229015 - --- subroutine FORCE: End Slope = -0.00174305 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999988E+00 4.999872E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869363E+00 1.869364E+00 -1.237155E+02 -1.237156E+02 - --- Na+ 1.175385E-05 1.283725E-04 -1.119577E+02 -1.096123E+02 - --- OH- 9.126655E-10 2.125636E-09 -1.089286E+02 -1.081289E+02 - --- OH 3.951936E-09 2.273140E-08 -1.122545E+02 -1.105050E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 9.126655E-10 2.125636E-09 -1.744498E+01 -1.664373E+01 -2.658081E+00 -1.056943E+00 - --- H2O 1 1.306374E-01 1.306359E-01 -1.237155E+02 -1.237155E+02 1.155224E-05 1.219241E-04 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.907063E-08 3.995394E-07 - --- Cl- 1 1.175385E-05 1.283725E-04 -8.219583E+01 -7.985040E+01 -1.963673E+01 -1.494588E+01 - --- H2 1 1.975968E-09 1.136570E-08 -3.717786E+01 -3.542832E+01 -1.425589E+01 -9.007025E+00 - --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 4.134723E+01 3.434882E+01 - --- Norms of Delta G(): 1.960226E+01 1.573459E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8696209E+00 - --- air = 4.1306359E+00 - --- NaCl(S) = 4.9998716E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474334E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123265633015E+03 - --- Increment counter increased, step is accepted: 16 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 16, Iterations since last evaluation of optimal basis = 14 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.870e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 5.000e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.1256E-09 1.1233E-09 -1.0569E+00 | Normal calc: diag adjusted from 9.40895e+08 to 9.40894e+08 due to act coeff - --- H2O 1.3064E-01 -1.6448E-05 1.2192E-04 | Normal calc: diag adjusted from 7.41285 to 7.41284 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 3.9954E-07 | Skipped: IC = 0 and DG >0: 3.995E-07 - --- Cl- 1.2837E-04 9.8966E-04 -1.4946E+01 | Normal calc: diag adjusted from 15577.5 to 15102.1 due to act coeff - --- H2 1.1366E-08 3.4124E-08 -9.0070E+00 | Normal calc: diag adjusted from 2.63952e+08 to 2.63952e+08 due to act coeff - --- O2 5.5000E-59 0.0000E+00 3.4349E+01 | Skipped: IC = 0 and DG >0: 3.435E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.1256E-09 3.2490E-09 1.1233E-09 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3062E-01-1.6448E-05 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.2837E-04 1.1180E-03 9.8966E-04 | Normal Major Calc - --- H2 1 1.1366E-08 4.5489E-08 3.4124E-08 | Normal Major Calc - --- O2 0 5.5000E-59 5.5000E-59 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.9999E+00 4.9989E+00-9.8966E-04 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 1.6378E-05 | - --- Na+ c 1.2837E-04 1.1180E-03 9.8966E-04 | - --- OH- c 2.1256E-09 3.2490E-09 1.1233E-09 | - --- OH c 2.2731E-08 9.0979E-08 6.8247E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123265633015E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123386179426E+03 - --- subroutine FORCE: Beginning Slope = -0.0147916 - --- subroutine FORCE: End Slope = -0.0107106 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999872E+00 4.998882E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 - --- H2O(L) 1.869364E+00 1.869380E+00 -1.237156E+02 -1.237166E+02 - --- Na+ 1.283725E-04 1.118028E-03 -1.096123E+02 -1.075505E+02 - --- OH- 2.125636E-09 3.248975E-09 -1.081289E+02 -1.078102E+02 - --- OH 2.273140E-08 9.097883E-08 -1.105050E+02 -1.091181E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 2.125636E-09 3.248975E-09 -1.664373E+01 -1.631279E+01 -1.056943E+00 -4.063344E-01 - --- H2O 1 1.306359E-01 1.306194E-01 -1.237155E+02 -1.237156E+02 1.219241E-04 1.002082E-03 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.995394E-07 4.356639E-06 - --- Cl- 1 1.283725E-04 1.118028E-03 -7.985040E+01 -7.778866E+01 -1.494588E+01 -1.082239E+01 - --- H2 1 1.136570E-08 4.548942E-08 -3.542832E+01 -3.404144E+01 -9.007025E+00 -4.844370E+00 - --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 3.434882E+01 2.879929E+01 - --- Norms of Delta G(): 1.573459E+01 1.271584E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8716166E+00 - --- air = 4.1306196E+00 - --- NaCl(S) = 4.9988820E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123265633015E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123386179426E+03 - --- Increment counter increased, step is accepted: 17 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.872e+00 - --- air 2 NA 4.131e+00 - --- NaCl(S) 2 NA 4.999e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 3.2490E-09 6.6009E-10 -4.0633E-01 | Normal calc: diag adjusted from 6.15579e+08 to 6.15579e+08 due to act coeff - --- H2O 1.3062E-01 -1.3515E-04 1.0021E-03 | Normal calc: diag adjusted from 7.41437 to 7.41433 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 4.3566E-06 | Skipped: IC = 0 and DG >0: 4.357E-06 - --- Cl- 1.1180E-03 6.4794E-03 -1.0822E+01 | Normal calc: diag adjusted from 1786.73 to 1670.28 due to act coeff - --- H2 4.5489E-08 7.3456E-08 -4.8444E+00 | Normal calc: diag adjusted from 6.59494e+07 to 6.59494e+07 due to act coeff - --- O2 5.5000E-59 0.0000E+00 2.8799E+01 | Skipped: IC = 0 and DG >0: 2.880E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 3.2490E-09 3.9091E-09 6.6009E-10 | Normal Major Calc - --- H2O 1 1.3062E-01 1.3048E-01-1.3515E-04 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32-1.7567E-37 | minor species alternative calc - --- Cl- 1 1.1180E-03 7.5974E-03 6.4794E-03 | Normal Major Calc - --- H2 1 4.5489E-08 1.1895E-07 7.3456E-08 | Normal Major Calc - --- O2 0 5.5000E-59 5.5000E-69-5.5000E-59 | minor species alternative calc - --- NaCl(S) c 4.9989E+00 4.9924E+00-6.4794E-03 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8695E+00 1.3501E-04 | - --- Na+ c 1.1180E-03 7.5974E-03 6.4794E-03 | - --- OH- c 3.2490E-09 3.9091E-09 6.6009E-10 | - --- OH c 9.0979E-08 2.3789E-07 1.4691E-07 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123386179426E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123938326457E+03 - --- subroutine FORCE: Beginning Slope = -0.0701228 - --- subroutine FORCE: End Slope = -0.0472715 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.998882E+00 4.992403E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307733E+01 - --- H2O(L) 1.869380E+00 1.869515E+00 -1.237166E+02 -1.237230E+02 - --- Na+ 1.118028E-03 7.597403E-03 -1.075505E+02 -1.057871E+02 - --- OH- 3.248975E-09 3.909060E-09 -1.078102E+02 -1.077962E+02 - --- OH 9.097883E-08 2.378906E-07 -1.091181E+02 -1.081569E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082321E+02 - --- H+ 1 3.248975E-09 3.909060E-09 -1.631279E+01 -1.622271E+01 -4.063344E-01 -2.959271E-01 - --- H2O 1 1.306194E-01 1.304843E-01 -1.237156E+02 -1.237166E+02 1.002082E-03 6.357822E-03 - --- NaCl 0 4.032301E-32 4.032284E-32 -1.745168E+02 -1.745168E+02 4.356639E-06 3.266738E-05 - --- Cl- 1 1.118028E-03 7.597403E-03 -7.778866E+01 -7.602523E+01 -1.082239E+01 -7.295537E+00 - --- H2 1 4.548942E-08 1.189453E-07 -3.404144E+01 -3.308022E+01 -4.844370E+00 -1.948004E+00 - --- O2 0 5.500000E-59 5.499999E-69 -1.602399E+02 -1.832657E+02 2.879929E+01 1.915886E+00 - --- Norms of Delta G(): 1.271584E+01 3.182709E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8847103E+00 - --- air = 4.1304846E+00 - --- NaCl(S) = 4.9924026E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123386179426E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123938326457E+03 - --- Increment counter increased, step is accepted: 18 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 18, Iterations since last evaluation of optimal basis = 16 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.885e+00 - --- air 2 NA 4.130e+00 - --- NaCl(S) 2 NA 4.992e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 3.9091E-09 5.7840E-10 -2.9593E-01 | Normal calc: diag adjusted from 5.11632e+08 to 5.11632e+08 due to act coeff - --- H2O 1.3048E-01 -8.5620E-04 6.3578E-03 | Normal calc: diag adjusted from 7.42597 to 7.42563 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 3.2667E-05 | Skipped: IC = 0 and DG >0: 3.267E-05 - --- Cl- 7.5974E-03 3.0321E-02 -7.2955E+00 | Normal calc: diag adjusted from 261.126 to 240.612 due to act coeff - --- H2 1.1895E-07 7.7235E-08 -1.9480E+00 | Normal calc: diag adjusted from 2.52217e+07 to 2.52217e+07 due to act coeff - --- O2 5.5000E-69 0.0000E+00 1.9159E+00 | Skipped: IC = 0 and DG >0: 1.916E+00 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 3.9091E-09 4.4875E-09 5.7840E-10 | Normal Major Calc - --- H2O 1 1.3048E-01 1.2963E-01-8.5620E-04 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 7.5974E-03 3.7918E-02 3.0321E-02 | Normal Major Calc - --- H2 1 1.1895E-07 1.9618E-07 7.7235E-08 | Normal Major Calc - --- O2 0 5.5000E-69 5.5000E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.9924E+00 4.9621E+00-3.0321E-02 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8695E+00 1.8704E+00 8.5604E-04 | - --- Na+ c 7.5974E-03 3.7918E-02 3.0321E-02 | - --- OH- c 3.9091E-09 4.4875E-09 5.7840E-10 | - --- OH c 2.3789E-07 3.9236E-07 1.5447E-07 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123938326457E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2125582644873E+03 - --- subroutine FORCE: Beginning Slope = -0.221211 - --- subroutine FORCE: End Slope = -0.129981 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.992403E+00 4.962082E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307733E+01 -2.307712E+01 - --- H2O(L) 1.869515E+00 1.870372E+00 -1.237230E+02 -1.237537E+02 - --- Na+ 7.597403E-03 3.791810E-02 -1.057871E+02 -1.042823E+02 - --- OH- 3.909060E-09 4.487459E-09 -1.077962E+02 -1.078418E+02 - --- OH 2.378906E-07 3.923612E-07 -1.081569E+02 -1.076563E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082319E+02 - --- H+ 1 3.909060E-09 4.487459E-09 -1.622271E+01 -1.593581E+01 -2.959271E-01 -2.398281E-02 - --- H2O 1 1.304843E-01 1.296281E-01 -1.237166E+02 -1.237230E+02 6.357822E-03 3.063790E-02 - --- NaCl 0 4.032284E-32 4.032284E-32 -1.745168E+02 -1.745165E+02 3.266738E-05 2.399207E-04 - --- Cl- 1 7.597403E-03 3.791810E-02 -7.602523E+01 -7.452047E+01 -7.295537E+00 -4.286021E+00 - --- H2 1 1.189453E-07 1.961806E-07 -3.308022E+01 -3.257964E+01 -1.948004E+00 -3.849539E-01 - --- O2 0 5.499999E-69 5.499999E-69 -1.832657E+02 -1.832655E+02 1.915886E+00 -1.475363E-01 - --- Norms of Delta G(): 3.182709E+00 1.757908E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 1.9462078E+00 - --- air = 4.1296286E+00 - --- NaCl(S) = 4.9620819E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123938326457E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2125582644873E+03 - --- Increment counter increased, step is accepted: 19 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 1.946e+00 - --- air 2 NA 4.130e+00 - --- NaCl(S) 2 NA 4.962e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.4875E-09 5.3811E-11 -2.3983E-02 | Normal calc: diag adjusted from 4.45687e+08 to 4.45687e+08 due to act coeff - --- H2O 1.2963E-01 -4.0885E-03 3.0638E-02 | Normal calc: diag adjusted from 7.49306 to 7.49364 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 2.3992E-04 | Skipped: IC = 0 and DG >0: 2.399E-04 - --- Cl- 3.7918E-02 8.2257E-02 -4.2860E+00 | Normal calc: diag adjusted from 50.69 to 52.105 due to act coeff - --- H2 1.9618E-07 2.5173E-08 -3.8495E-01 | Normal calc: diag adjusted from 1.5292e+07 to 1.5292e+07 due to act coeff - --- O2 5.5000E-69 8.1145E-70 -1.4754E-01 | Normal Calc - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.4875E-09 4.5413E-09 5.3811E-11 | Normal Major Calc - --- H2O 1 1.2963E-01 1.2554E-01-4.0885E-03 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 3.7918E-02 1.2018E-01 8.2257E-02 | Normal Major Calc - --- H2 1 1.9618E-07 2.2135E-07 2.5173E-08 | Normal Major Calc - --- O2 0 5.5000E-69 5.5000E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.9621E+00 4.8798E+00-8.2257E-02 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8704E+00 1.8745E+00 4.0885E-03 | - --- Na+ c 3.7918E-02 1.2018E-01 8.2257E-02 | - --- OH- c 4.4875E-09 4.5413E-09 5.3811E-11 | - --- OH c 3.9236E-07 4.4271E-07 5.0347E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2125582644873E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127905829823E+03 - --- subroutine FORCE: Beginning Slope = -0.352682 - --- subroutine FORCE: End Slope = -0.141262 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.962082E+00 4.879825E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307712E+01 -2.307613E+01 - --- H2O(L) 1.870372E+00 1.874460E+00 -1.237537E+02 -1.238545E+02 - --- Na+ 3.791810E-02 1.201755E-01 -1.042823E+02 -1.029955E+02 - --- OH- 4.487459E-09 4.541270E-09 -1.078418E+02 -1.079280E+02 - --- OH 3.923612E-07 4.427082E-07 -1.076563E+02 -1.075346E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082319E+02 -5.082309E+02 - --- H+ 1 4.487459E-09 4.541270E-09 -1.593581E+01 -1.516733E+01 -2.398281E-02 7.591524E-01 - --- H2O 1 1.296281E-01 1.255395E-01 -1.237230E+02 -1.237541E+02 3.063790E-02 1.004061E-01 - --- NaCl 0 4.032284E-32 4.032284E-32 -1.745165E+02 -1.745156E+02 2.399207E-04 1.230438E-03 - --- Cl- 1 3.791810E-02 1.201755E-01 -7.452047E+01 -7.323363E+01 -4.286021E+00 -1.712325E+00 - --- H2 1 1.961806E-07 2.213541E-07 -3.257964E+01 -3.245792E+01 -3.849539E-01 1.818541E-01 - --- O2 0 5.499999E-69 5.499999E-69 -1.832655E+02 -1.832645E+02 -1.475363E-01 -8.350724E-01 - --- Norms of Delta G(): 1.757908E+00 8.415134E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.1148110E+00 - --- air = 4.1255402E+00 - --- NaCl(S) = 4.8798245E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2125582644873E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127905829823E+03 - --- Increment counter increased, step is accepted: 20 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 20, Iterations since last evaluation of optimal basis = 18 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.115e+00 - --- air 2 NA 4.126e+00 - --- NaCl(S) 2 NA 4.880e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.5413E-09 -1.7238E-09 7.5915E-01 | Normal calc: diag adjusted from 4.40405e+08 to 4.40405e+08 due to act coeff - --- H2O 1.2554E-01 -1.2849E-02 1.0041E-01 | Normal calc: diag adjusted from 7.78386 to 7.8145 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 1.2304E-03 | Skipped: IC = 0 and DG >0: 1.230E-03 - --- Cl- 1.2018E-01 7.7112E-02 -1.7123E+00 | Normal calc: diag adjusted from 14.7509 to 22.2058 due to act coeff - --- H2 2.2135E-07 -1.3418E-08 1.8185E-01 | Normal calc: diag adjusted from 1.35529e+07 to 1.35529e+07 due to act coeff - --- O2 5.5000E-69 4.5929E-69 -8.3507E-01 | Normal Calc - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.5413E-09 2.8175E-09-1.7238E-09 | Normal Major Calc - --- H2O 1 1.2554E-01 1.1269E-01-1.2849E-02 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.2018E-01 1.9729E-01 7.7112E-02 | Normal Major Calc - --- H2 1 2.2135E-07 2.0794E-07-1.3418E-08 | Normal Major Calc - --- O2 0 5.5000E-69 5.5000E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.8798E+00 4.8027E+00-7.7112E-02 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8745E+00 1.8873E+00 1.2849E-02 | - --- Na+ c 1.2018E-01 1.9729E-01 7.7112E-02 | - --- OH- c 4.5413E-09 2.8175E-09-1.7238E-09 | - --- OH c 4.4271E-07 4.1587E-07-2.6836E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127905829823E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128646676759E+03 - --- subroutine FORCE: Beginning Slope = -0.13333 - --- subroutine FORCE: End Slope = -0.0193691 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.879825E+00 4.802713E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307613E+01 -2.307301E+01 - --- H2O(L) 1.874460E+00 1.887309E+00 -1.238545E+02 -1.239783E+02 - --- Na+ 1.201755E-01 1.972870E-01 -1.029955E+02 -1.022550E+02 - --- OH- 4.541270E-09 2.817512E-09 -1.079280E+02 -1.084016E+02 - --- OH 4.427082E-07 4.158721E-07 -1.075346E+02 -1.075940E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082309E+02 -5.082278E+02 - --- H+ 1 4.541270E-09 2.817512E-09 -1.516733E+01 -1.487722E+01 7.591524E-01 6.994215E-01 - --- H2O 1 1.255395E-01 1.126908E-01 -1.237541E+02 -1.238589E+02 1.004061E-01 1.193285E-01 - --- NaCl 0 4.032284E-32 4.032284E-32 -1.745156E+02 -1.745124E+02 1.230438E-03 4.349735E-03 - --- Cl- 1 1.201755E-01 1.972870E-01 -7.323363E+01 -7.249311E+01 -1.712325E+00 -2.312992E-01 - --- H2 1 2.213541E-07 2.079360E-07 -3.245792E+01 -3.251734E+01 1.818541E-01 2.511640E-01 - --- O2 0 5.499999E-69 5.499999E-69 -1.832645E+02 -1.832614E+02 -8.350724E-01 -8.418492E-01 - --- Norms of Delta G(): 8.415134E-01 4.705921E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.2818828E+00 - --- air = 4.1126915E+00 - --- NaCl(S) = 4.8027130E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127905829823E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128646676759E+03 - --- Increment counter increased, step is accepted: 21 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.282e+00 - --- air 2 NA 4.113e+00 - --- NaCl(S) 2 NA 4.803e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.8175E-09 -9.8531E-10 6.9942E-01 | Normal calc: diag adjusted from 7.09846e+08 to 7.09846e+08 due to act coeff - --- H2O 1.1269E-01 -1.3524E-02 1.1933E-01 | Normal calc: diag adjusted from 8.72231 to 8.82315 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 4.3497E-03 | Skipped: IC = 0 and DG >0: 4.350E-03 - --- Cl- 1.9729E-01 1.3132E-02 -2.3130E-01 | Normal calc: diag adjusted from 8.38457 to 17.6133 due to act coeff - --- H2 2.0794E-07 -1.7409E-08 2.5116E-01 | Normal calc: diag adjusted from 1.44275e+07 to 1.44275e+07 due to act coeff - --- O2 5.5000E-69 4.6302E-69 -8.4185E-01 | Normal Calc - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.8175E-09 1.8322E-09-9.8531E-10 | Normal Major Calc - --- H2O 1 1.1269E-01 9.9166E-02-1.3524E-02 | Normal Major Calc - --- NaCl 0 4.0323E-32 4.0148E-32-1.7501E-34 | minor species alternative calc - --- Cl- 1 1.9729E-01 2.1042E-01 1.3132E-02 | Normal Major Calc - --- H2 1 2.0794E-07 1.9053E-07-1.7409E-08 | Normal Major Calc - --- O2 0 5.5000E-69 1.2764E-68 7.2636E-69 | minor species alternative calc - --- NaCl(S) c 4.8027E+00 4.7896E+00-1.3132E-02 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8873E+00 1.9008E+00 1.3525E-02 | - --- Na+ c 1.9729E-01 2.1042E-01 1.3132E-02 | - --- OH- c 2.8175E-09 1.8322E-09-9.8531E-10 | - --- OH c 4.1587E-07 3.8105E-07-3.4817E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676759E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673025658E+03 - --- subroutine FORCE: Beginning Slope = -0.00465129 - --- subroutine FORCE: End Slope = -0.000597994 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.802713E+00 4.789581E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.307301E+01 -2.306971E+01 - --- H2O(L) 1.887309E+00 1.900833E+00 -1.239783E+02 -1.240001E+02 - --- Na+ 1.972870E-01 2.104191E-01 -1.022550E+02 -1.021535E+02 - --- OH- 2.817512E-09 1.832198E-09 -1.084016E+02 -1.088342E+02 - --- OH 4.158721E-07 3.810547E-07 -1.075940E+02 -1.076782E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082278E+02 -5.082245E+02 - --- H+ 1 2.817512E-09 1.832198E-09 -1.487722E+01 -1.519493E+01 6.994215E-01 -2.906224E-02 - --- H2O 1 1.126908E-01 9.916637E-02 -1.238589E+02 -1.239835E+02 1.193285E-01 1.660209E-02 - --- NaCl 0 4.032284E-32 4.014782E-32 -1.745124E+02 -1.745135E+02 4.349735E-03 3.293905E-03 - --- Cl- 1 1.972870E-01 2.104191E-01 -7.249311E+01 -7.239168E+01 -2.312992E-01 -2.843874E-02 - --- H2 1 2.079360E-07 1.905273E-07 -3.251734E+01 -3.260148E+01 2.511640E-01 4.239935E-02 - --- O2 0 5.499999E-69 1.276360E-68 -1.832614E+02 -1.824162E+02 -8.418492E-01 2.961994E-01 - --- Norms of Delta G(): 4.705921E-01 1.234717E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3216714E+00 - --- air = 4.0991669E+00 - --- NaCl(S) = 4.7895809E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676759E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673025658E+03 - --- Increment counter increased, step is accepted: 22 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 22, Iterations since last evaluation of optimal basis = 20 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.322e+00 - --- air 2 NA 4.099e+00 - --- NaCl(S) 2 NA 4.790e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8322E-09 2.6624E-11 -2.9062E-02 | Normal calc: diag adjusted from 1.09159e+09 to 1.09159e+09 due to act coeff - --- H2O 9.9166E-02 -1.6519E-03 1.6602E-02 | Normal calc: diag adjusted from 9.93547 to 10.0502 due to act coeff - --- NaCl 4.0148E-32 0.0000E+00 3.2939E-03 | Skipped: IC = 0 and DG >0: 3.294E-03 - --- Cl- 2.1042E-01 1.6589E-03 -2.8439E-02 | Normal calc: diag adjusted from 7.78194 to 17.1433 due to act coeff - --- H2 1.9053E-07 -2.6927E-09 4.2399E-02 | Normal calc: diag adjusted from 1.57458e+07 to 1.57458e+07 due to act coeff - --- O2 1.2764E-68 0.0000E+00 2.9620E-01 | Skipped: IC = 0 and DG >0: 2.962E-01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8322E-09 1.8588E-09 2.6624E-11 | Normal Major Calc - --- H2O 1 9.9166E-02 9.7514E-02-1.6519E-03 | Normal Major Calc - --- NaCl 0 4.0148E-32 4.0148E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1042E-01 2.1208E-01 1.6589E-03 | Normal Major Calc - --- H2 1 1.9053E-07 1.8783E-07-2.6927E-09 | Normal Major Calc - --- O2 0 1.2764E-68 1.2764E-68 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7896E+00 4.7879E+00-1.6589E-03 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9008E+00 1.9025E+00 1.6519E-03 | - --- Na+ c 2.1042E-01 2.1208E-01 1.6589E-03 | - --- OH- c 1.8322E-09 1.8588E-09 2.6624E-11 | - --- OH c 3.8105E-07 3.7567E-07-5.3855E-09 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673025658E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673450210E+03 - --- subroutine FORCE: Beginning Slope = -7.4602e-05 - --- subroutine FORCE: End Slope = -1.02615e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.789581E+00 4.787922E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306971E+01 -2.306931E+01 - --- H2O(L) 1.900833E+00 1.902485E+00 -1.240001E+02 -1.240029E+02 - --- Na+ 2.104191E-01 2.120780E-01 -1.021535E+02 -1.021409E+02 - --- OH- 1.832198E-09 1.858822E-09 -1.088342E+02 -1.088200E+02 - --- OH 3.810547E-07 3.756692E-07 -1.076782E+02 -1.076920E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082245E+02 -5.082241E+02 - --- H+ 1 1.832198E-09 1.858822E-09 -1.519493E+01 -1.516629E+01 -2.906224E-02 1.659939E-02 - --- H2O 1 9.916637E-02 9.751445E-02 -1.239835E+02 -1.239999E+02 1.660209E-02 3.011988E-03 - --- NaCl 0 4.014782E-32 4.014782E-32 -1.745135E+02 -1.745131E+02 3.293905E-03 3.696977E-03 - --- Cl- 1 2.104191E-01 2.120780E-01 -7.239168E+01 -7.237906E+01 -2.843874E-02 -3.186422E-03 - --- H2 1 1.905273E-07 1.878346E-07 -3.260148E+01 -3.261531E+01 4.239935E-02 6.517106E-03 - --- O2 0 1.276360E-68 1.276360E-68 -1.824162E+02 -1.824158E+02 2.961994E-01 3.463156E-01 - --- Norms of Delta G(): 1.234717E-01 1.415894E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3266411E+00 - --- air = 4.0975150E+00 - --- NaCl(S) = 4.7879220E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673025658E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673450210E+03 - --- Increment counter increased, step is accepted: 23 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 23, Iterations since last evaluation of optimal basis = 21 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.098e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8588E-09 -1.5428E-11 1.6599E-02 | Normal calc: diag adjusted from 1.07595e+09 to 1.07595e+09 due to act coeff - --- H2O 9.7514E-02 -2.9462E-04 3.0120E-03 | Normal calc: diag adjusted from 10.1067 to 10.2232 due to act coeff - --- NaCl 4.0148E-32 0.0000E+00 3.6970E-03 | Skipped: IC = 0 and DG >0: 3.697E-03 - --- Cl- 2.1208E-01 1.8647E-04 -3.1864E-03 | Normal calc: diag adjusted from 7.71128 to 17.0885 due to act coeff - --- H2 1.8783E-07 -4.0805E-10 6.5171E-03 | Normal calc: diag adjusted from 1.59715e+07 to 1.59715e+07 due to act coeff - --- O2 1.2764E-68 0.0000E+00 3.4632E-01 | Skipped: IC = 0 and DG >0: 3.463E-01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8588E-09 1.8434E-09-1.5428E-11 | Normal Major Calc - --- H2O 1 9.7514E-02 9.7220E-02-2.9462E-04 | Normal Major Calc - --- NaCl 0 4.0148E-32 4.0148E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1208E-01 2.1226E-01 1.8647E-04 | Normal Major Calc - --- H2 1 1.8783E-07 1.8743E-07-4.0805E-10 | Normal Major Calc - --- O2 0 1.2764E-68 1.2764E-68 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7879E+00 4.7877E+00-1.8647E-04 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9025E+00 1.9028E+00 2.9462E-04 | - --- Na+ c 2.1208E-01 2.1226E-01 1.8647E-04 | - --- OH- c 1.8588E-09 1.8434E-09-1.5428E-11 | - --- OH c 3.7567E-07 3.7485E-07-8.1609E-10 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673450210E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458660E+03 - --- subroutine FORCE: Beginning Slope = -1.48156e-06 - --- subroutine FORCE: End Slope = -2.08099e-07 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787922E+00 4.787736E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306931E+01 -2.306924E+01 - --- H2O(L) 1.902485E+00 1.902780E+00 -1.240029E+02 -1.240032E+02 - --- Na+ 2.120780E-01 2.122644E-01 -1.021409E+02 -1.021396E+02 - --- OH- 1.858822E-09 1.843394E-09 -1.088200E+02 -1.088284E+02 - --- OH 3.756692E-07 3.748531E-07 -1.076920E+02 -1.076941E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082241E+02 -5.082240E+02 - --- H+ 1 1.858822E-09 1.843394E-09 -1.516629E+01 -1.517321E+01 1.659939E-02 1.552365E-03 - --- H2O 1 9.751445E-02 9.721983E-02 -1.239999E+02 -1.240028E+02 3.011988E-03 3.506584E-04 - --- NaCl 0 4.014782E-32 4.014782E-32 -1.745131E+02 -1.745130E+02 3.696977E-03 3.768882E-03 - --- Cl- 1 2.120780E-01 2.122644E-01 -7.237906E+01 -7.237775E+01 -3.186422E-03 -5.619597E-04 - --- H2 1 1.878346E-07 1.874266E-07 -3.261531E+01 -3.261741E+01 6.517106E-03 7.939591E-04 - --- O2 0 1.276360E-68 1.276360E-68 -1.824158E+02 -1.824158E+02 3.463156E-01 3.542134E-01 - --- Norms of Delta G(): 1.415894E-01 1.446172E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3273087E+00 - --- air = 4.0972204E+00 - --- NaCl(S) = 4.7877356E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673450210E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458660E+03 - --- Increment counter increased, step is accepted: 24 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 24, Iterations since last evaluation of optimal basis = 22 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8434E-09 -1.4308E-12 1.5524E-03 | Normal calc: diag adjusted from 1.08496e+09 to 1.08496e+09 due to act coeff - --- H2O 9.7220E-02 -3.4196E-05 3.5066E-04 | Normal calc: diag adjusted from 10.1378 to 10.2545 due to act coeff - --- NaCl 4.0148E-32 0.0000E+00 3.7689E-03 | Skipped: IC = 0 and DG >0: 3.769E-03 - --- Cl- 2.1226E-01 3.2898E-05 -5.6196E-04 | Normal calc: diag adjusted from 7.70349 to 17.0817 due to act coeff - --- H2 1.8743E-07 -4.9603E-11 7.9396E-04 | Normal calc: diag adjusted from 1.60063e+07 to 1.60063e+07 due to act coeff - --- O2 1.2764E-68 0.0000E+00 3.5421E-01 | Skipped: IC = 0 and DG >0: 3.542E-01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8434E-09 1.8420E-09-1.4308E-12 | Normal Major Calc - --- H2O 1 9.7220E-02 9.7186E-02-3.4196E-05 | Normal Major Calc - --- NaCl 0 4.0148E-32 4.0148E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1226E-01 2.1230E-01 3.2898E-05 | Normal Major Calc - --- H2 1 1.8743E-07 1.8738E-07-4.9603E-11 | Normal Major Calc - --- O2 0 1.2764E-68 1.2764E-68 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+00 4.7877E+00-3.2898E-05 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 3.4196E-05 | - --- Na+ c 2.1226E-01 2.1230E-01 3.2898E-05 | - --- OH- c 1.8434E-09 1.8420E-09-1.4308E-12 | - --- OH c 3.7485E-07 3.7475E-07-9.9206E-11 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458660E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458834E+03 - --- subroutine FORCE: Beginning Slope = -3.04785e-08 - --- subroutine FORCE: End Slope = -4.28603e-09 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787736E+00 4.787703E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306924E+01 -2.306923E+01 - --- H2O(L) 1.902780E+00 1.902814E+00 -1.240032E+02 -1.240032E+02 - --- Na+ 2.122644E-01 2.122973E-01 -1.021396E+02 -1.021394E+02 - --- OH- 1.843394E-09 1.841963E-09 -1.088284E+02 -1.088292E+02 - --- OH 3.748531E-07 3.747539E-07 -1.076941E+02 -1.076943E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.843394E-09 1.841963E-09 -1.517321E+01 -1.517371E+01 1.552365E-03 3.291136E-04 - --- H2O 1 9.721983E-02 9.718563E-02 -1.240028E+02 -1.240032E+02 3.506584E-04 6.262908E-05 - --- NaCl 0 4.014782E-32 4.014782E-32 -1.745130E+02 -1.745130E+02 3.768882E-03 3.777229E-03 - --- Cl- 1 2.122644E-01 2.122973E-01 -7.237775E+01 -7.237750E+01 -5.619597E-04 -6.518209E-05 - --- H2 1 1.874266E-07 1.873770E-07 -3.261741E+01 -3.261767E+01 7.939591E-04 1.357768E-04 - --- O2 0 1.276360E-68 1.276360E-68 -1.824158E+02 -1.824157E+02 3.542134E-01 3.551363E-01 - --- Norms of Delta G(): 1.446172E-01 1.449921E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274087E+00 - --- air = 4.0971862E+00 - --- NaCl(S) = 4.7877027E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458660E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458834E+03 - --- Increment counter increased, step is accepted: 25 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 25, Iterations since last evaluation of optimal basis = 23 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8420E-09 -3.0311E-13 3.2911E-04 | Normal calc: diag adjusted from 1.0858e+09 to 1.0858e+09 due to act coeff - --- H2O 9.7186E-02 -6.1053E-06 6.2629E-05 | Normal calc: diag adjusted from 10.1414 to 10.2581 due to act coeff - --- NaCl 4.0148E-32 0.0000E+00 3.7772E-03 | Skipped: IC = 0 and DG >0: 3.777E-03 - --- Cl- 2.1230E-01 3.8161E-06 -6.5182E-05 | Normal calc: diag adjusted from 7.7021 to 17.0807 due to act coeff - --- H2 1.8738E-07 -8.4805E-12 1.3578E-04 | Normal calc: diag adjusted from 1.60105e+07 to 1.60105e+07 due to act coeff - --- O2 1.2764E-68 0.0000E+00 3.5514E-01 | Skipped: IC = 0 and DG >0: 3.551E-01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8420E-09 1.8417E-09-3.0311E-13 | Normal Major Calc - --- H2O 1 9.7186E-02 9.7180E-02-6.1053E-06 | Normal Major Calc - --- NaCl 0 4.0148E-32 3.9996E-32-1.5136E-34 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01 3.8161E-06 | Normal Major Calc - --- H2 1 1.8738E-07 1.8737E-07-8.4805E-12 | Normal Major Calc - --- O2 0 1.2764E-68 8.9483E-69-3.8153E-69 | minor species alternative calc - --- NaCl(S) c 4.7877E+00 4.7877E+00-3.8161E-06 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 6.1053E-06 | - --- Na+ c 2.1230E-01 2.1230E-01 3.8161E-06 | - --- OH- c 1.8420E-09 1.8417E-09-3.0311E-13 | - --- OH c 3.7475E-07 3.7474E-07-1.6961E-11 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458834E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -6.31115e-10 - --- subroutine FORCE: End Slope = -8.87897e-11 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787703E+00 4.787699E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902814E+00 1.902820E+00 -1.240032E+02 -1.240032E+02 - --- Na+ 2.122973E-01 2.123012E-01 -1.021394E+02 -1.021393E+02 - --- OH- 1.841963E-09 1.841660E-09 -1.088292E+02 -1.088294E+02 - --- OH 3.747539E-07 3.747369E-07 -1.076943E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841963E-09 1.841660E-09 -1.517371E+01 -1.517384E+01 3.291136E-04 3.297116E-05 - --- H2O 1 9.718563E-02 9.717953E-02 -1.240032E+02 -1.240032E+02 6.262908E-05 7.270418E-06 - --- NaCl 0 4.014782E-32 3.999646E-32 -1.745130E+02 -1.745168E+02 3.777229E-03 1.490130E-06 - --- Cl- 1 2.122973E-01 2.123012E-01 -7.237750E+01 -7.237747E+01 -6.518209E-05 -1.163518E-05 - --- H2 1 1.873770E-07 1.873685E-07 -3.261767E+01 -3.261771E+01 1.357768E-04 1.641587E-05 - --- O2 0 1.276360E-68 8.948274E-69 -1.824157E+02 -1.827709E+02 3.551363E-01 1.646209E-04 - --- Norms of Delta G(): 1.449921E-01 6.909785E-05 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274224E+00 - --- air = 4.0971801E+00 - --- NaCl(S) = 4.7876988E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458834E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 26 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 26, Iterations since last evaluation of optimal basis = 24 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8417E-09 -3.0361E-14 3.2971E-05 | Normal calc: diag adjusted from 1.08598e+09 to 1.08598e+09 due to act coeff - --- H2O 9.7180E-02 -7.0870E-07 7.2704E-06 | Normal calc: diag adjusted from 10.142 to 10.2588 due to act coeff - --- NaCl 3.9996E-32 0.0000E+00 1.4901E-06 | Skipped: IC = 0 and DG >0: 1.490E-06 - --- Cl- 2.1230E-01 6.8120E-07 -1.1635E-05 | Normal calc: diag adjusted from 7.70194 to 17.0805 due to act coeff - --- H2 1.8737E-07 -1.0253E-12 1.6416E-05 | Normal calc: diag adjusted from 1.60112e+07 to 1.60112e+07 due to act coeff - --- O2 8.9483E-69 0.0000E+00 1.6462E-04 | Skipped: IC = 0 and DG >0: 1.646E-04 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8417E-09 1.8416E-09-3.0361E-14 | Normal Major Calc - --- H2O 1 9.7180E-02 9.7179E-02-7.0870E-07 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01 6.8120E-07 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07-1.0253E-12 | Normal Major Calc - --- O2 0 8.9483E-69 8.9483E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+00 4.7877E+00-6.8120E-07 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 7.0870E-07 | - --- Na+ c 2.1230E-01 2.1230E-01 6.8120E-07 | - --- OH- c 1.8417E-09 1.8416E-09-3.0361E-14 | - --- OH c 3.7474E-07 3.7473E-07-2.0505E-12 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.30784e-11 - --- subroutine FORCE: End Slope = -1.84001e-12 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787699E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902820E+00 1.902821E+00 -1.240032E+02 -1.240033E+02 - --- Na+ 2.123012E-01 2.123018E-01 -1.021393E+02 -1.021393E+02 - --- OH- 1.841660E-09 1.841630E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747369E-07 3.747349E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841660E-09 1.841630E-09 -1.517384E+01 -1.517385E+01 3.297116E-05 6.825259E-06 - --- H2O 1 9.717953E-02 9.717882E-02 -1.240032E+02 -1.240032E+02 7.270418E-06 1.298133E-06 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.490130E-06 1.663103E-06 - --- Cl- 1 2.123012E-01 2.123018E-01 -7.237747E+01 -7.237747E+01 -1.163518E-05 -1.350590E-06 - --- H2 1 1.873685E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.641587E-05 2.813821E-06 - --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.646209E-04 1.836949E-04 - --- Norms of Delta G(): 6.909785E-05 7.506065E-05 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274245E+00 - --- air = 4.0971794E+00 - --- NaCl(S) = 4.7876982E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 27 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 27, Iterations since last evaluation of optimal basis = 25 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -6.2848E-15 6.8253E-06 | Normal calc: diag adjusted from 1.08599e+09 to 1.08599e+09 due to act coeff - --- H2O 9.7179E-02 -1.2654E-07 1.2981E-06 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 0.0000E+00 1.6631E-06 | Skipped: IC = 0 and DG >0: 1.663E-06 - --- Cl- 2.1230E-01 7.9072E-08 -1.3506E-06 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 -1.7574E-13 2.8138E-06 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - --- O2 8.9483E-69 0.0000E+00 1.8369E-04 | Skipped: IC = 0 and DG >0: 1.837E-04 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09-6.2848E-15 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02-1.2654E-07 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01 7.9072E-08 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07-1.7574E-13 | Normal Major Calc - --- O2 0 8.9483E-69 8.9483E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+00 4.7877E+00-7.9072E-08 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 1.2654E-07 | - --- Na+ c 2.1230E-01 2.1230E-01 7.9072E-08 | - --- OH- c 1.8416E-09 1.8416E-09-6.2848E-15 | - --- OH c 3.7473E-07 3.7473E-07-3.5148E-13 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -2.71057e-13 - --- subroutine FORCE: End Slope = -3.81355e-14 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123018E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- OH- 1.841630E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747349E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841630E-09 1.841623E-09 -1.517385E+01 -1.517386E+01 6.825259E-06 6.836445E-07 - --- H2O 1 9.717882E-02 9.717869E-02 -1.240032E+02 -1.240033E+02 1.298133E-06 1.506874E-07 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.663103E-06 1.693988E-06 - --- Cl- 1 2.123018E-01 2.123019E-01 -7.237747E+01 -7.237746E+01 -1.350590E-06 -2.411450E-07 - --- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.813821E-06 3.402176E-07 - --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.836949E-04 1.871065E-04 - --- Norms of Delta G(): 7.506065E-05 7.638975E-05 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971793E+00 - --- NaCl(S) = 4.7876981E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 28 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 28, Iterations since last evaluation of optimal basis = 26 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -6.2951E-16 6.8364E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 -1.4688E-08 1.5069E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 0.0000E+00 1.6940E-06 | Skipped: IC = 0 and DG >0: 1.694E-06 - --- Cl- 2.1230E-01 1.4118E-08 -2.4114E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 -2.1249E-14 3.4022E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - --- O2 8.9483E-69 0.0000E+00 1.8711E-04 | Skipped: IC = 0 and DG >0: 1.871E-04 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09-6.2951E-16 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02-1.4688E-08 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01 1.4118E-08 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07-2.1249E-14 | Normal Major Calc - --- O2 0 8.9483E-69 8.9483E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+00 4.7877E+00-1.4118E-08 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 1.4689E-08 | - --- Na+ c 2.1230E-01 2.1230E-01 1.4118E-08 | - --- OH- c 1.8416E-09 1.8416E-09-6.2951E-16 | - --- OH c 3.7473E-07 3.7473E-07-4.2497E-14 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -5.6179e-15 - --- subroutine FORCE: End Slope = -7.90393e-16 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.836445E-07 1.414619E-07 - --- H2O 1 9.717869E-02 9.717868E-02 -1.240033E+02 -1.240033E+02 1.506874E-07 2.690507E-08 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.693988E-06 1.697573E-06 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.411450E-07 -2.799210E-08 - --- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 3.402176E-07 5.831896E-08 - --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.871065E-04 1.875018E-04 - --- Norms of Delta G(): 7.638975E-05 7.655044E-05 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876981E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 29 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 29, Iterations since last evaluation of optimal basis = 27 (all species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -1.3026E-16 1.4146E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 -2.6226E-09 2.6905E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 0.0000E+00 1.6976E-06 | Skipped: IC = 0 and DG >0: 1.698E-06 - --- Cl- 2.1230E-01 1.6388E-09 -2.7992E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 -3.6424E-15 5.8319E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - --- O2 8.9483E-69 0.0000E+00 1.8750E-04 | Skipped: IC = 0 and DG >0: 1.875E-04 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09-1.3026E-16 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02-2.6226E-09 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32-6.7897E-38 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01 1.6388E-09 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07-3.6424E-15 | Normal Major Calc - --- O2 0 8.9483E-69 8.9466E-69-1.6777E-72 | minor species alternative calc - --- NaCl(S) c 4.7877E+00 4.7877E+00-1.6388E-09 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 2.6226E-09 | - --- Na+ c 2.1230E-01 2.1230E-01 1.6388E-09 | - --- OH- c 1.8416E-09 1.8416E-09-1.3026E-16 | - --- OH c 3.7473E-07 3.7473E-07-7.2847E-15 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.16436e-16 - --- subroutine FORCE: End Slope = -1.63816e-17 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.414619E-07 1.416932E-08 - --- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.690507E-08 3.123120E-09 - --- NaCl 0 3.999646E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.697573E-06 6.401137E-10 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.799210E-08 -4.997943E-09 - --- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.831896E-08 7.051312E-09 - --- O2 0 8.948274E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.875018E-04 7.070736E-08 - --- Norms of Delta G(): 7.655044E-05 2.967930E-08 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876981E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 30 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 30, Iterations since last evaluation of optimal basis = 28 (only major species) - --- vcs_popPhaseID() called - --- Phase Status F_e MoleNum - -------------------------------------------------------------------------- - --- NaCl_electrolyte 2 NA 2.327e+00 - --- air 2 NA 4.097e+00 - --- NaCl(S) 2 NA 4.788e+00 - --------------------------------------------------------------------- - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -1.3047E-17 1.4169E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 -3.0443E-10 3.1231E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 0.0000E+00 6.4011E-10 | Skipped: IC = 0 and DG >0: 6.401E-10 - --- Cl- 2.1230E-01 2.9261E-10 -4.9979E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 -4.4040E-16 7.0513E-09 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - --- O2 8.9466E-69 0.0000E+00 7.0707E-08 | Skipped: IC = 0 and DG >0: 7.071E-08 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09-1.3047E-17 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02-3.0443E-10 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01 2.9261E-10 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07-4.4040E-16 | Normal Major Calc - --- O2 0 8.9466E-69 8.9466E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+00 4.7877E+00-2.9261E-10 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 3.0443E-10 | - --- Na+ c 2.1230E-01 2.1230E-01 2.9261E-10 | - --- OH- c 1.8416E-09 1.8416E-09-1.3047E-17 | - --- OH c 3.7473E-07 3.7473E-07-8.8079E-16 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -2.41323e-18 - --- subroutine FORCE: End Slope = -3.39535e-19 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.416932E-08 2.931927E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 3.123120E-09 5.576624E-10 - --- NaCl 0 3.999640E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 6.401137E-10 7.144081E-10 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -4.997943E-09 -5.801724E-10 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 7.051312E-09 1.208747E-09 - --- O2 0 8.946597E-69 8.946597E-69 -1.827711E+02 -1.827711E+02 7.070736E-08 7.890037E-08 - --- Norms of Delta G(): 2.967930E-08 3.223994E-08 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876981E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 31 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: CONVERGENCE achieved - --- Subroutine vcs_deltag called for all noncomponents - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: CONVERGENCE achieved - --- Check the Full Element Abundances: passed - --- Start rechecking deleted species in multispec phases - --- Subroutine vcs_dfe called for all species - - - - --------------------------------------------------------------------------------- --------------------------------------------------------------------------------- - VCS_TP REPORT --------------------------------------------------------------------------------- --------------------------------------------------------------------------------- - Temperature = 3e+02 Kelvin - Pressure = 1.0132e+05 Pa - total Volume = 100.41 m**3 - - --------------------------------------------------------------------------------- - Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType --------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0 - N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 - H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0 - Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0 - OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0 - OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0 - CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0 - Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum - H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum - H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum - H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum - NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum - O2 8.9465967E-69 2.1835990E-69 -1.8277E+02 KMolNum --------------------------------------------------------------------------------- - - -------------------------------------------------------------------------------------------------------------------- - |ComponentID| 0 1 2 3 4 5 6 | | - | Components| NaCl(S) N2 H2O(L) Na+ OH- OH CO2 | | - NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | -------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 2.93e-09 | - 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 5.58e-10 | - 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 7.14e-10 | - 10 Cl- | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -5.8e-10 | - 11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 1.21e-09 | - 12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 7.89e-08 | -------------------------------------------------------------------------------------------------------------------- - - - - ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - | ElementID | 0 1 2 3 4 5 6 7 8 9 10 | | - | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | - PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234929E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434136E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676818E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - - - Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03 - -Elemental Abundances (kmol): Actual Target Type ElActive - O 2.000000000000E+00 2.000000000000E+00 0 1 - H 4.000000000000E+00 4.000000000000E+00 0 1 - C 0.000000000000E+00 0.000000000000E+00 0 1 - N 8.000000000000E+00 8.000000000000E+00 0 1 - Na 5.000000000000E+00 5.000000000000E+00 0 1 - Cl 5.000000000000E+00 5.000000000000E+00 0 1 - cn 0.000000000000E+00 0.000000000000E+00 2 1 - Fe 0.000000000000E+00 0.000000000000E+00 0 1 - E 0.000000000000E+00 0.000000000000E+00 1 0 - Si 0.000000000000E+00 0.000000000000E+00 0 1 - Ca 0.000000000000E+00 0.000000000000E+00 0 1 - - ---------------------------------------------------------------------------------------------- -Chemical Potentials of the Species: (dimensionless) - (RT = 2.47896e+06 J/kmol) - Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| ---------------------------------------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355336768E+02 | - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227691608E+01 | - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359559843E+02 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.168437494E+01 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.004226720E-07 | - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035680380E-05 | - CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.000000000E+00 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.536587545E+01 | - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.205047159E+01 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.111492072E-06 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.794452002E-08 | - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.980042319E-30 | - O2 8.9465967E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635179010E-66 | - -1.212867346E+03 ---------------------------------------------------------------------------------------------------------------------------------------------------- - - -Counters: Iterations Time (seconds) - vcs_basopt: 3 NA - vcs_TP: 31 NA --------------------------------------------------------------------------------- --------------------------------------------------------------------------------- - -TCounters: Num_Calls Total_Its Total_Time (seconds) - vcs_basopt: 3 3 NA - vcs_TP: 1 31 NA - vcs_inest: 0 NA - vcs_TotalTime: NA - - Results from vcs: - -Temperature = 298.15 Kelvin -Pressure = 101325 Pa - -------------------------------------------------------------- - Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol) -------------------------------------------------------------- -H2O(L) 1.903e+00 8.176e-01 -3.074e+08 -Cl- 2.123e-01 9.122e-02 -1.794e+08 -H+ 1.842e-09 7.913e-10 -3.762e+07 -Na+ 2.123e-01 9.122e-02 -2.532e+08 -OH- 1.842e-09 7.913e-10 -2.698e+08 -O2 8.947e-69 2.184e-69 -4.531e+08 -H2 1.874e-07 4.573e-08 -8.086e+07 -CO2 0.000e+00 0.000e+00 -1.000e+300 -H2O 9.718e-02 2.372e-02 -3.074e+08 -NaCl 4.000e-32 9.762e-33 -4.326e+08 -N2 4.000e+00 9.763e-01 -5.719e+07 -OH 3.747e-07 9.146e-08 -2.670e+08 -NaCl(S) 4.788e+00 1.000e+00 -4.326e+08 -------------------------------------------------------------- -*************** NaCl_electrolyte ***************** -Moles: 2.32742 - - NaCl_electrolyte: - - temperature 298.15 K - pressure 101325 Pa - density 1216.41 kg/m^3 - mean mol. weight 20.0596 amu - potential 0 V - pH 6.59 - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.35106e+07 -2.71e+08 J - internal energy -1.35107e+07 -2.71e+08 J - entropy 3304.6 6.629e+04 J/K - Gibbs function -1.44958e+07 -2.908e+08 J - heat capacity c_p 3053.16 6.125e+04 J/K - heat capacity c_v - - X Molalities Chem.Pot. ChemPotSS ActCoeffMolal - (J/kmol) (J/kmol) - ------------- ------------ ------------ ------------ ------------ - H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303 - Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322 - H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537 - Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322 - OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262 - -*************** air ***************** -Moles: 4.09718 - - air: - - temperature 298.15 K - pressure 101325 Pa - density 1.13533 kg/m^3 - mean mol. weight 27.7763 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -206497 -5.736e+06 J - internal energy -295744 -8.215e+06 J - entropy 6929.48 1.925e+05 J/K - Gibbs function -2.27252e+06 -6.312e+07 J - heat capacity c_p 1052.34 2.923e+04 J/K - heat capacity c_v 753.001 2.092e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - O2 2.1836e-69 2.51554e-69 -182.771 - H2 4.57308e-08 3.31893e-09 -32.6177 - CO2 0 0 - H2O 0.0237184 0.0153834 -124.003 - NaCl 9.76193e-33 2.05395e-32 -174.517 - N2 0.976281 0.984617 -23.0692 - OH 9.14616e-08 5.60016e-08 -107.694 - -*************** NaCl(S) ***************** -Moles: 4.7877 - - NaCl(S): - - temperature 298.15 K - pressure 101325 Pa - density 2165 kg/m^3 - mean mol. weight 58.4425 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -7.03462e+06 -4.111e+08 J - internal energy -7.03467e+06 -4.111e+08 J - entropy 1233.85 7.211e+04 J/K - Gibbs function -7.4025e+06 -4.326e+08 J - heat capacity c_p 864.119 5.05e+04 J/K - heat capacity c_v 864.119 5.05e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - NaCl(S) 1 1 -174.517 - -NUMBER OF SUCCESSES = 1 -NUMBER OF FAILURES = 0 diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout_dm.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout_dm.txt deleted file mode 100644 index d64e8dfd4..000000000 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout_dm.txt +++ /dev/null @@ -1,2934 +0,0 @@ -Unknown Cantera EOS to VCSnonideal: 45012 -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 64 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 8 not known -vcs_Cantera_convert: Species Type 8 not known - -================================================================================ -================ Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== -================================================================================ - Phase IDs of species - species phaseID phaseName Initial_Estimated_gMols - H2O(L) 0 NaCl_electrolyte 2000 - Cl- 0 NaCl_electrolyte 0 - H+ 0 NaCl_electrolyte 0 - Na+ 0 NaCl_electrolyte 0 - OH- 0 NaCl_electrolyte 0 - O2 1 air 0 - H2 1 air 0 - CO2 1 air 0 - H2O 1 air 0 - NaCl 1 air 0 - N2 1 air 4000 - OH 1 air 0 - NaCl(S) 2 NaCl(S) 5000 - --------------------------------------------------------------------------------- - Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(gmol) -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03 - -================================================================================ -================ Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== -================================================================================ - - -================================================================================ -==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== -================================================================================ - - Phase IDs of species - species phaseID phaseName Initial_Estimated_gMols - H2O(L) 0 NaCl_electrolyte 2000 - Cl- 0 NaCl_electrolyte 0 - H+ 0 NaCl_electrolyte 0 - Na+ 0 NaCl_electrolyte 0 - OH- 0 NaCl_electrolyte 0 - O2 1 air 0 - H2 1 air 0 - CO2 1 air 0 - H2O 1 air 0 - NaCl 1 air 0 - N2 1 air 4000 - OH 1 air 0 - NaCl(S) 2 NaCl(S) 5000 - --------------------------------------------------------------------------------- - Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(gmol) -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03 - -================================================================================ -==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ==================== -================================================================================ - - -================================================================================ -==================== VCS_PROB: PROBLEM STATEMENT =============================== -================================================================================ - - Solve a constant T, P problem: - T = 298.15 K - Pres = 0.999951 atm - - Phase IDs of species - species phaseID phaseName Initial_Estimated_Moles Species_Type - H2O(L) 0 NaCl_electrolyte 2 Mol_Num - Cl- 0 NaCl_electrolyte 0 Mol_Num - H+ 0 NaCl_electrolyte 0 Mol_Num - Na+ 0 NaCl_electrolyte 0 Mol_Num - OH- 0 NaCl_electrolyte 0 Mol_Num - O2 1 air 0 Mol_Num - H2 1 air 0 Mol_Num - CO2 1 air 0 Mol_Num - H2O 1 air 0 Mol_Num - NaCl 1 air 0 Mol_Num - N2 1 air 4 Mol_Num - OH 1 air 0 Mol_Num - NaCl(S) 2 NaCl(S) 5 Mol_Num - --------------------------------------------------------------------------------- - Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 - -Elemental Abundances: Target_gmol ElemType ElActive - O 2.000000000000E+03 0 1 - H 4.000000000000E+03 0 1 - C 0.000000000000E+00 0 1 - Fe 0.000000000000E+00 0 1 - Si 0.000000000000E+00 0 1 - N 8.000000000000E+03 0 1 - Na 5.000000000000E+03 0 1 - Cl 5.000000000000E+03 0 1 - E 0.000000000000E+00 1 0 - cn 0.000000000000E+00 2 1 - Ca 0.000000000000E+00 0 1 - -Chemical Potentials: (J/kmol) - Species (phase) SS0ChemPot StarChemPot - H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08 - Cl- -1.83974e+08 -1.83974e+08 - H+ 0 0 - Na+ -2.57752e+08 -2.57752e+08 - OH- -2.26784e+08 -2.26784e+08 - O2 air -6.1165e+07 -6.1165e+07 - H2 -3.89624e+07 -3.89624e+07 - CO2 -4.57249e+08 -4.57249e+08 - H2O -2.98124e+08 -2.98124e+08 - NaCl -2.49904e+08 -2.49904e+08 - N2 -5.71282e+07 -5.71282e+07 - OH -2.26793e+08 -2.26793e+08 - NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08 - -================================================================================ -==================== VCS_PROB: END OF PROBLEM STATEMENT ======================== -================================================================================ - - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to calculate the number of components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C Fe Si N Na Cl E cn_N Ca - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- Cl- | 0 0 0 0 0 0 0 1 1 -1 0 - --- H+ | 0 1 0 0 0 0 0 0 -1 1 0 - --- Na+ | 0 0 0 0 0 0 1 0 -1 1 0 - --- OH- | 1 1 0 0 0 0 0 0 1 -1 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 0 0 1 1 0 0 0 - --- N2 | 0 0 0 0 0 2 0 0 0 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- NaCl(S) | 0 0 0 0 0 0 1 1 0 0 0 - - --- NaCl(S) ( 5) replaces H2O(L) ( 2) as component 0 - --- N2 ( 4) replaces Cl- ( 0) as component 1 - --- H2O(L) ( 2) replaces H+ ( 0) as component 2 - --- H+ ( 0) replaces Na+ ( 0) as component 3 - --- Na+ ( 0) replaces OH- ( 0) as component 4 - --- OH ( 0) replaces O2 ( 0) as component 5 - --- CO2 ( 0) replaces H2 ( 0) as component 6 - --- Total number of components found = 7 (ne = 11) - ----------------------------------------------------------------------------- - --- Subroutine elem_rearrange() called to check stoich. coefficient matrix - --- and to rearrange the element ordering once - --- N ( 8) replaces Fe( 0) as element 3 - --- Na( 5) replaces Si( 0) as element 4 - --- Cl( 5) replaces Fe( 0) as element 5 - --- cn( 0) replaces Si( 0) as element 6 -VCS CALCULATION METHOD - - MultiPhase Object - - - 13 SPECIES 11 ELEMENTS 7 COMPONENTS - 5 PHASE1 SPECIES 7 PHASE2 SPECIES 1 SINGLE SPECIES PHASES - - PRESSURE 101325.000 ATM - TEMPERATURE 298.150 K - PHASE1 INERTS 0.000 - PHASE2 INERTS 0.000 - - ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type - - O 2.000000000000E+03 2.000000000000E+03 0 - H 4.000000000000E+03 4.000000000000E+03 0 - C 0.000000000000E+00 0.000000000000E+00 0 - N 8.000000000000E+03 8.000000000000E+03 0 - Na 5.000000000000E+03 5.000000000000E+03 0 - Cl 5.000000000000E+03 5.000000000000E+03 0 - cn 0.000000000000E+00 0.000000000000E+00 2 - Fe 0.000000000000E+00 0.000000000000E+00 0 - E 0.000000000000E+00 0.000000000000E+00 1 - Si 0.000000000000E+00 0.000000000000E+00 0 - Ca 0.000000000000E+00 0.000000000000E+00 0 - - USER ESTIMATE OF EQUILIBRIUM - Stan. Chem. Pot. in J/kmol - - SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type - - O H C N Na Cl cn Fe E Si Ca SI(I) - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num - N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num - Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num - CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num - --- Subroutine vcs_dfe called for all species - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_N Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - - --- NaCl(S) ( 5e+03) remains as component 0 - --- N2 ( 4e+03) remains as component 1 - --- H2O(L) ( 2e+03) remains as component 2 - --- O2 ( 0) replaces H+ ( 0) as component 3 - --- H+ ( 0) replaces Na+ ( 0) as component 4 - --- Na+ ( 0) replaces OH ( 0) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5e+03 4e+03 2e+03 0 0 0 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) O2 H+ Na+ CO2 - --- 7 H2 | 0| -0.00 -0.00 -1.00 0.50 -0.00 0.00 0.00 - --- 8 H2O | 0| -0.00 -0.00 -1.00 0.00 -0.00 0.00 0.00 - --- 9 NaCl | 0| -1.00 -0.00 0.00 0.00 -0.00 0.00 0.00 - --- 10 Cl- | 0| -1.00 -0.00 0.00 0.00 -0.00 1.00 0.00 - --- 11 OH | 0| -0.00 -0.00 -0.50 -0.25 -0.00 0.00 0.00 - --- 12 OH- | 0| -0.00 -0.00 -1.00 0.00 1.00 0.00 0.00 - ----------------------------------------------------------------------------- - --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents - -============================================================================================================== - Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) - --- vcs_RxnStepSizes not called because allspecies are minors - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Zeroed species changed to major: H2 - --- H2 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-4.0032E+02 - --- Zeroed species changed to major: H2O - --- H2O 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-3.2720E+02 - --- Zeroed species changed to major: NaCl - --- NaCl 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-2.5695E+02 - --- Zeroed species changed to major: Cl- - --- Cl- 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-6.5557E+02 - --- OH -2 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00 - --- Zeroed species changed to major: OH- - --- OH- 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-6.1966E+02 - --- NaCl(S) c 5.0000E+03 5.0000E+03-2.2000E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-3.3000E-06 | - --- O2 c 0.0000E+00 5.5000E-07 5.5000E-07 | - --- H+ c 0.0000E+00 1.1000E-06 1.1000E-06 | - --- Na+ c 0.0000E+00 1.1000E-06 1.1000E-06 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- O2 0.000000E+00 5.500000E-07 -3.553296E+02 -4.738107E+01 - --- H+ 0.000000E+00 1.100000E-06 -3.259463E+02 -1.730486E+01 - --- Na+ 0.000000E+00 1.100000E-06 -4.299222E+02 -1.212808E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H2 1 0.000000E+00 1.100000E-06 -3.463732E+02 -3.773147E+01 -4.003225E+02 6.229350E+01 - --- H2O 1 0.000000E+00 1.100000E-06 -4.509177E+02 -1.422760E+02 -3.272022E+02 -1.856049E+01 - --- NaCl 1 0.000000E+00 1.100000E-06 -4.314659E+02 -1.228242E+02 -2.569491E+02 5.169257E+01 - --- Cl- 1 0.000000E+00 1.100000E-06 -4.001603E+02 -9.151891E+01 -6.555657E+02 -3.828289E+01 - --- OH -2 0.000000E+00 0.000000E+00 -4.221430E+02 -4.221430E+02 0.000000E+00 0.000000E+00 - --- OH- 1 0.000000E+00 1.100000E-06 -4.174298E+02 -1.087883E+02 -6.196605E+02 -2.377690E+00 - --- Norms of Delta G(): 4.372428E+02 3.734597E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000000E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 5.0000000E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121958E+06 - --- subroutine FORCE: End Slope = 6.02415e-05 - --- subroutine FORCE: Beginning Slope = -0.00248567 - --- subroutine FORCE produced no adjustments (al = 0.976338) - --- Increment counter increased, step is accepted: 1 - --- Normal element abundance check - passed - --- Get a new basis because H2 is larger than comp O2 and share nonzero stoic: 0.5 - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_N Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - - --- NaCl(S) ( 5e+03) remains as component 0 - --- N2 ( 4e+03) remains as component 1 - --- H2O(L) ( 2e+03) remains as component 2 - --- H+ ( 1.1e-06) replaces O2 ( 5.5e-07) as component 3 - --- Na+ ( 1.1e-06) replaces O2 ( 5.5e-07) as component 4 - --- H2 ( 1.1e-06) replaces O2 ( 5.5e-07) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5e+03 4e+03 2e+03 1.1e-06 1.1e-06 1.1e-06 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) H+ Na+ H2 CO2 - --- 7 O2 | 5.5e-07| -0.00 -0.00 -2.00 -0.00 0.00 2.00 -0.00 - --- 8 H2O | 1.1e-06| -0.00 -0.00 -1.00 -0.00 0.00 0.00 -0.00 - --- 9 NaCl | 1.1e-06| -1.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 - --- 10 Cl- | 1.1e-06| -1.00 -0.00 0.00 -0.00 1.00 0.00 -0.00 - --- 11 OH | 0| -0.00 -0.00 -1.00 -0.00 0.00 0.50 -0.00 - --- 12 OH- | 1.1e-06| -0.00 -0.00 -1.00 1.00 0.00 0.00 -0.00 - ----------------------------------------------------------------------------- - --- Minor species changed to major: H2O - --- Minor species changed to major: NaCl - --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents - -============================================================================================================== - Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-07 -5.5000E-07 1.2459E+02 | Delta damped from -2.2841e-05 to -5.5e-07 due to component 5 ( H2) going neg - --- H2O 1.1000E-06 2.0417E-05 -1.8560E+01 | Normal Calc - --- NaCl 1.1000E-06 -1.1000E-06 5.1693E+01 | Delta damped from -5.68618e-05 to -1.1e-06 due to NaCl going negative - --- Cl- 1.1000E-06 2.1057E-05 -3.8283E+01 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff - --- OH 0.0000E+00 1.1000E-21 -3.1729E+02 | MultSpec: small species born again DG = -3.173E+02 - --- OH- 1.1000E-06 1.3078E-06 -2.3777E+00 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-07 5.5000E-08-4.9500E-07 | initial nonpos moles= 0.000E+00 - --- H2O 1 1.1000E-06 2.1517E-05 2.0417E-05 | Normal Major Calc - --- Major species changed to minor: NaCl - --- NaCl 0 1.1000E-06 1.1000E-07-9.9000E-07 | initial nonpos moles= 0.000E+00 - --- Cl- 1 1.1000E-06 2.2157E-05 2.1057E-05 | Normal Major Calc - --- Zeroed species changed to major: OH - --- OH 1 0.0000E+00 1.1000E-23 1.1000E-23 | Born:IC=-1 to IC=1:DG=-3.1729E+02 - --- OH- 1 1.1000E-06 2.4078E-06 1.3078E-06 | Normal Major Calc - --- NaCl(S) c 5.0000E+03 5.0000E+03-2.0067E-05 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.0734E-05 | - --- H+ c 1.1000E-06 2.4078E-06 1.3078E-06 | - --- Na+ c 1.1000E-06 2.2157E-05 2.1057E-05 | - --- H2 c 1.1000E-06 1.1000E-07-9.9000E-07 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- H+ 1.100000E-06 2.407825E-06 -1.730486E+01 -1.652212E+01 - --- Na+ 1.100000E-06 2.215712E-05 -1.212808E+02 -1.182786E+02 - --- H2 1.100000E-06 1.100000E-07 -3.773147E+01 -4.003406E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-07 5.500000E-08 -4.738107E+01 -4.968365E+01 1.245870E+02 1.176792E+02 - --- H2O 1 1.100000E-06 2.151654E-05 -1.422760E+02 -1.393025E+02 -1.856049E+01 -1.558698E+01 - --- NaCl 0 1.100000E-06 1.100000E-07 -1.228242E+02 -1.251268E+02 5.169257E+01 4.938998E+01 - --- Cl- 1 1.100000E-06 2.215712E-05 -9.151891E+01 -8.851674E+01 -3.828289E+01 -3.227855E+01 - --- OH 1 0.000000E+00 1.100000E-23 -4.221430E+02 -1.526452E+02 -3.172932E+02 -4.894676E+01 - --- OH- 1 1.100000E-06 2.407825E-06 -1.087883E+02 -1.080056E+02 -2.377690E+00 -8.122202E-01 - --- Norms of Delta G(): 1.418243E+02 5.769038E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000000E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 5.0000000E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121958E+06 - --- subroutine FORCE: End Slope = -0.00110613 - --- subroutine FORCE: Beginning Slope = -0.00130102 - --- subroutine FORCE produced no adjustments (al = 6.67571) - --- Increment counter increased, step is accepted: 2 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 - --- Noncomponent turned from major to minor: H2O - --- Noncomponent turned from major to minor: OH - --- Equilibrium check for major species: O2 failed - -============================================================================================================== - Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-08 -5.5000E-08 1.1768E+02 | Delta damped from -2.15745e-06 to -5.5e-08 due to component 5 ( H2) going neg - --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal Calc - --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 - --- Cl- 2.2157E-05 3.5776E-04 -3.2279E+01 | Normal calc: diag adjusted from 90264.5 to 90225.1 due to act coeff - --- OH 1.1000E-23 5.3841E-22 -4.8947E+01 | Normal Calc - --- OH- 2.4078E-06 9.7789E-07 -8.1222E-01 | Normal calc: diag adjusted from 830625 to 830586 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-08 5.5000E-09-4.9500E-08 | initial nonpos moles= 0.000E+00 - --- H2O 0 2.1517E-05 2.1517E-05 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-07 1.1000E-07 0.0000E+00 | minor species not considered - --- Cl- 1 2.2157E-05 3.7991E-04 3.5776E-04 | Normal Major Calc - --- OH 0 1.1000E-23 1.1000E-23 0.0000E+00 | minor species not considered - --- OH- 1 2.4078E-06 3.3857E-06 9.7789E-07 | Normal Major Calc - --- NaCl(S) c 5.0000E+03 5.0000E+03-3.5776E-04 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-8.7889E-07 | - --- H+ c 2.4078E-06 3.3857E-06 9.7789E-07 | - --- Na+ c 2.2157E-05 3.7991E-04 3.5776E-04 | - --- H2 c 1.1000E-07 1.1000E-08-9.9000E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- H+ 2.407825E-06 3.385713E-06 -1.652212E+01 -1.618412E+01 - --- Na+ 2.215712E-05 3.799130E-04 -1.182786E+02 -1.154397E+02 - --- H2 1.100000E-07 1.100000E-08 -4.003406E+01 -4.233664E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-08 5.500000E-09 -4.968365E+01 -5.198624E+01 1.176792E+02 1.107715E+02 - --- H2O 0 2.151654E-05 2.151654E-05 -1.393025E+02 -1.393025E+02 -1.558698E+01 -1.558698E+01 - --- NaCl 0 1.100000E-07 1.100000E-07 -1.251268E+02 -1.251268E+02 4.938998E+01 4.938998E+01 - --- Cl- 1 2.215712E-05 3.799130E-04 -8.851674E+01 -8.567780E+01 -3.227855E+01 -2.660067E+01 - --- OH 0 1.100000E-23 1.100000E-23 -1.526452E+02 -1.526452E+02 -4.894676E+01 -5.009805E+01 - --- OH- 1 2.407825E-06 3.385713E-06 -1.080056E+02 -1.076676E+02 -8.122202E-01 -1.362250E-01 - --- Norms of Delta G(): 5.769038E+01 5.503041E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000007E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.9999996E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121959E+06 - --- subroutine FORCE: End Slope = -0.00952216 - --- subroutine FORCE: Beginning Slope = -0.0115545 - --- subroutine FORCE produced no adjustments (al = 5.68542) - --- Increment counter increased, step is accepted: 3 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - -============================================================================================================== - Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 - --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal Calc - --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 - --- Cl- 3.7991E-04 5.0625E-03 -2.6601E+01 | Normal calc: diag adjusted from 5264.36 to 5254.46 due to act coeff - --- OH 1.1000E-23 5.5108E-22 -5.0098E+01 | Normal Calc - --- OH- 3.3857E-06 2.3061E-07 -1.3623E-01 | Normal calc: diag adjusted from 590718 to 590708 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-09 5.5000E-09 0.0000E+00 | minor species not considered - --- H2O 0 2.1517E-05 2.1517E-05 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-07 1.1000E-07 0.0000E+00 | minor species not considered - --- Cl- 1 3.7991E-04 5.4424E-03 5.0625E-03 | Normal Major Calc - --- OH 0 1.1000E-23 1.1000E-23 0.0000E+00 | minor species not considered - --- OH- 1 3.3857E-06 3.6163E-06 2.3061E-07 | Normal Major Calc - --- NaCl(S) c 5.0000E+03 5.0000E+03-5.0625E-03 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.3061E-07 | - --- H+ c 3.3857E-06 3.6163E-06 2.3061E-07 | - --- Na+ c 3.7991E-04 5.4424E-03 5.0625E-03 | - --- H2 c 1.1000E-08 1.1000E-08 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+03 4.999995E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- H+ 3.385713E-06 3.616326E-06 -1.618412E+01 -1.612857E+01 - --- Na+ 3.799130E-04 5.442406E-03 -1.154397E+02 -1.127880E+02 - --- H2 1.100000E-08 1.100000E-08 -4.233664E+01 -4.233664E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-09 5.500000E-09 -5.198624E+01 -5.198624E+01 1.107715E+02 1.107715E+02 - --- H2O 0 2.151654E-05 2.151654E-05 -1.393025E+02 -1.393025E+02 -1.558698E+01 -1.558697E+01 - --- NaCl 0 1.100000E-07 1.100000E-07 -1.251268E+02 -1.251268E+02 4.938998E+01 4.938998E+01 - --- Cl- 1 3.799130E-04 5.442406E-03 -8.567780E+01 -8.302615E+01 -2.660067E+01 -2.129737E+01 - --- OH 0 1.100000E-23 1.100000E-23 -1.526452E+02 -1.526452E+02 -5.009805E+01 -5.009805E+01 - --- OH- 1 3.385713E-06 3.616326E-06 -1.076676E+02 -1.076121E+02 -1.362250E-01 -2.516515E-02 - --- Norms of Delta G(): 5.503041E+01 5.464437E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000109E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.9999946E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121960E+06 - --- subroutine FORCE: End Slope = -0.107818 - --- subroutine FORCE: Beginning Slope = -0.134666 - --- subroutine FORCE produced no adjustments (al = 5.01586) - --- Increment counter increased, step is accepted: 4 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 4, Iterations since last evaluation of optimal basis = 3 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 - --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal calc: diag adjusted from 46475.9 to 46475.9 due to act coeff - --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 - --- Cl- 5.4424E-03 5.8361E-02 -2.1297E+01 | Normal calc: diag adjusted from 367.483 to 364.922 due to act coeff - --- OH 1.1000E-23 5.5108E-22 -5.0098E+01 | Normal Calc - --- OH- 3.6163E-06 4.5503E-08 -2.5165E-02 | Normal calc: diag adjusted from 553047 to 553045 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-09 5.5000E-14-5.4999E-09 | minor species alternative calc - --- H2O 0 2.1517E-05 2.1517E-03 2.1301E-03 | minor species alternative calc - --- NaCl 0 1.1000E-07 1.1000E-12-1.1000E-07 | minor species alternative calc - --- Cl- 1 5.4424E-03 6.3804E-02 5.8361E-02 | Normal Major Calc - --- OH 0 1.1000E-23 1.1000E-21 1.0890E-21 | minor species alternative calc - --- OH- 1 3.6163E-06 3.6618E-06 4.5503E-08 | Normal Major Calc - --- NaCl(S) c 5.0000E+03 4.9999E+03-5.8361E-02 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.1302E-03 | - --- H+ c 3.6163E-06 3.6618E-06 4.5503E-08 | - --- Na+ c 5.4424E-03 6.3804E-02 5.8361E-02 | - --- H2 c 1.1000E-08 1.1000E-13-1.1000E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Reduction in step size due to component H2 going negative = 9.900E-01 - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999995E+03 4.999937E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304523E+01 - --- H2O(L) 2.000000E+03 1.999998E+03 -1.237155E+02 -1.237156E+02 - --- H+ 3.616326E-06 3.661374E-06 -1.612857E+01 -1.614793E+01 - --- Na+ 5.442406E-03 6.322082E-02 -1.127880E+02 -1.103679E+02 - --- H2 1.100000E-08 1.100000E-10 -4.233664E+01 -4.694182E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-09 5.500000E-11 -5.198624E+01 -5.659141E+01 1.107715E+02 9.695610E+01 - --- H2O 0 2.151654E-05 2.130374E-03 -1.393025E+02 -1.347073E+02 -1.558697E+01 -1.099169E+01 - --- NaCl 0 1.100000E-07 1.100000E-09 -1.251268E+02 -1.297320E+02 4.938998E+01 4.478481E+01 - --- Cl- 1 5.442406E-03 6.322082E-02 -8.302615E+01 -8.060601E+01 -2.129737E+01 -1.645709E+01 - --- OH 0 1.100000E-23 1.089121E-21 -1.526452E+02 -1.480500E+02 -5.009805E+01 -4.780535E+01 - --- OH- 1 3.616326E-06 3.661374E-06 -1.076121E+02 -1.076322E+02 -2.516515E-02 -6.453982E-02 - --- Norms of Delta G(): 5.464437E+01 4.844787E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0001243E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9999368E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121970E+06 - --- subroutine FORCE: End Slope = -0.97405 - --- subroutine FORCE: Beginning Slope = -1.2634 - --- subroutine FORCE produced no adjustments (al = 4.36628) - --- Increment counter increased, step is accepted: 5 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 - --- Equilibrium check for major species: O2 failed - -============================================================================================================== - Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-11 -5.5000E-11 9.6956E+01 | Delta damped from -5.5e-11 to -5.5e-11 due to O2 going negative - --- H2O 2.1304E-03 2.3416E-02 -1.0992E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 6.3221E-02 5.3188E-01 -1.6457E+01 | Normal calc: diag adjusted from 31.6331 to 30.9413 due to act coeff - --- OH 1.0891E-21 5.2066E-20 -4.7805E+01 | Normal Calc - --- OH- 3.6614E-06 1.1815E-07 -6.4540E-02 | Normal calc: diag adjusted from 546243 to 546242 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-11 5.5000E-12-4.9500E-11 | initial nonpos moles= 0.000E+00 - --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered - --- Cl- 1 6.3221E-02 5.9510E-01 5.3188E-01 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered - --- OH- 1 3.6614E-06 3.7795E-06 1.1815E-07 | Normal Major Calc - --- NaCl(S) c 4.9999E+03 4.9994E+03-5.3188E-01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.1805E-07 | - --- H+ c 3.6614E-06 3.7795E-06 1.1815E-07 | - --- Na+ c 6.3221E-02 5.9510E-01 5.3188E-01 | - --- H2 c 1.1000E-10 1.1000E-11-9.9000E-11 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999937E+03 4.999405E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 - --- H2O(L) 1.999998E+03 1.999998E+03 -1.237156E+02 -1.237161E+02 - --- H+ 3.661374E-06 3.779527E-06 -1.614793E+01 -1.619248E+01 - --- Na+ 6.322082E-02 5.951024E-01 -1.103679E+02 -1.082068E+02 - --- H2 1.100000E-10 1.100000E-11 -4.694182E+01 -4.924440E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-11 5.500000E-12 -5.659141E+01 -5.889399E+01 9.695610E+01 9.004937E+01 - --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.099169E+01 -1.099118E+01 - --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 - --- Cl- 1 6.322082E-02 5.951024E-01 -8.060601E+01 -7.844495E+01 -1.645709E+01 -1.213498E+01 - --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.780535E+01 -4.895613E+01 - --- OH- 1 3.661374E-06 3.779527E-06 -1.076322E+02 -1.076830E+02 -6.453982E-02 -1.593782E-01 - --- Norms of Delta G(): 4.844787E+01 4.615077E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0011881E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9994049E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2122042E+06 - --- subroutine FORCE: End Slope = -6.45437 - --- subroutine FORCE: Beginning Slope = -8.75322 - --- subroutine FORCE produced no adjustments (al = 3.80765) - --- Increment counter increased, step is accepted: 6 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - -============================================================================================================== - Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-12 0.0000E+00 9.0049E+01 | Skipped: IC = 0 and DG >0: 9.005E+01 - --- H2O 2.1304E-03 2.3415E-02 -1.0991E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 5.9510E-01 3.8152E+00 -1.2135E+01 | Normal calc: diag adjusted from 3.35877 to 3.18073 due to act coeff - --- OH 1.0891E-21 5.3319E-20 -4.8956E+01 | Normal Calc - --- OH- 3.7795E-06 3.0119E-07 -1.5938E-01 | Normal calc: diag adjusted from 529167 to 529167 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered - --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered - --- Cl- 1 5.9510E-01 4.4103E+00 3.8152E+00 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered - --- OH- 1 3.7795E-06 4.0807E-06 3.0119E-07 | Normal Major Calc - --- NaCl(S) c 4.9994E+03 4.9956E+03-3.8152E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-3.0119E-07 | - --- H+ c 3.7795E-06 4.0807E-06 3.0119E-07 | - --- Na+ c 5.9510E-01 4.4103E+00 3.8152E+00 | - --- H2 c 1.1000E-11 1.1000E-11 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999405E+03 4.995590E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 - --- H2O(L) 1.999998E+03 1.999998E+03 -1.237161E+02 -1.237196E+02 - --- H+ 3.779527E-06 4.080714E-06 -1.619248E+01 -1.622522E+01 - --- Na+ 5.951024E-01 4.410259E+00 -1.082068E+02 -1.063458E+02 - --- H2 1.100000E-11 1.100000E-11 -4.924440E+01 -4.924440E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.004937E+01 9.005642E+01 - --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.099118E+01 -1.098765E+01 - --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 - --- Cl- 1 5.951024E-01 4.410259E+00 -7.844495E+01 -7.658394E+01 -1.213498E+01 -8.412957E+00 - --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.895613E+01 -4.895261E+01 - --- OH- 1 3.779527E-06 4.080714E-06 -1.076830E+02 -1.077585E+02 -1.593782E-01 -2.641046E-01 - --- Norms of Delta G(): 4.615077E+01 4.601408E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0088184E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9955897E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2122412E+06 - --- subroutine FORCE: End Slope = -32.0967 - --- subroutine FORCE: Beginning Slope = -46.2968 - --- subroutine FORCE produced no adjustments (al = 3.26032) - --- Increment counter increased, step is accepted: 7 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - -============================================================================================================== - Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-12 0.0000E+00 9.0056E+01 | Skipped: IC = 0 and DG >0: 9.006E+01 - --- H2O 2.1304E-03 2.3408E-02 -1.0988E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 4.4103E+00 2.0273E+01 -8.4130E+00 | Normal calc: diag adjusted from 0.451497 to 0.414982 due to act coeff - --- OH 1.0891E-21 5.3315E-20 -4.8953E+01 | Normal Calc - --- OH- 4.0807E-06 5.3887E-07 -2.6410E-01 | Normal calc: diag adjusted from 490110 to 490110 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered - --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered - --- Cl- 1 4.4103E+00 2.4683E+01 2.0273E+01 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered - --- OH- 1 4.0807E-06 4.6196E-06 5.3887E-07 | Normal Major Calc - --- NaCl(S) c 4.9956E+03 4.9753E+03-2.0273E+01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.3887E-07 | - --- H+ c 4.0807E-06 4.6196E-06 5.3887E-07 | - --- Na+ c 4.4103E+00 2.4683E+01 2.0273E+01 | - --- H2 c 1.1000E-11 1.1000E-11 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.995590E+03 4.975317E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 - --- H2O(L) 1.999998E+03 1.999998E+03 -1.237196E+02 -1.237383E+02 - --- H+ 4.080714E-06 4.619582E-06 -1.622522E+01 -1.607646E+01 - --- Na+ 4.410259E+00 2.468334E+01 -1.063458E+02 -1.047605E+02 - --- H2 1.100000E-11 1.100000E-11 -4.924440E+01 -4.924440E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.005642E+01 9.009390E+01 - --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.098765E+01 -1.096891E+01 - --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 - --- Cl- 1 4.410259E+00 2.468334E+01 -7.658394E+01 -7.499863E+01 -8.412957E+00 -5.242338E+00 - --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.895261E+01 -4.893386E+01 - --- OH- 1 4.080714E-06 4.619582E-06 -1.077585E+02 -1.078223E+02 -2.641046E-01 -1.604040E-01 - --- Norms of Delta G(): 4.601408E+01 4.594370E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0493645E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9753167E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2123709E+06 - --- subroutine FORCE: End Slope = -106.278 - --- subroutine FORCE: Beginning Slope = -170.557 - --- subroutine FORCE produced no adjustments (al = 2.65341) - --- Increment counter increased, step is accepted: 8 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 8, Iterations since last evaluation of optimal basis = 7 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-12 0.0000E+00 9.0094E+01 | Skipped: IC = 0 and DG >0: 9.009E+01 - --- H2O 2.1304E-03 2.3368E-02 -1.0969E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 2.4683E+01 6.8527E+01 -5.2423E+00 | Normal calc: diag adjusted from 0.0790745 to 0.0765009 due to act coeff - --- OH 1.0891E-21 5.3295E-20 -4.8934E+01 | Normal Calc - --- OH- 4.6196E-06 3.7050E-07 -1.6040E-01 | Normal calc: diag adjusted from 432940 to 432940 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-12 5.5000E-17-5.4999E-12 | minor species alternative calc - --- H2O 0 2.1304E-03 2.1304E-01 2.1091E-01 | minor species alternative calc - --- NaCl 0 1.1000E-09 1.1000E-14-1.1000E-09 | minor species alternative calc - --- Cl- 1 2.4683E+01 9.3210E+01 6.8527E+01 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-19 1.0782E-19 | minor species alternative calc - --- OH- 1 4.6196E-06 4.9901E-06 3.7050E-07 | Normal Major Calc - --- NaCl(S) c 4.9753E+03 4.9068E+03-6.8527E+01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 1.9998E+03-2.1091E-01 | - --- H+ c 4.6196E-06 4.9901E-06 3.7050E-07 | - --- Na+ c 2.4683E+01 9.3210E+01 6.8527E+01 | - --- H2 c 1.1000E-11 1.1005E-16-1.1000E-11 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Reduction in step size due to component H2 going negative = 9.900E-01 - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.975317E+03 4.907475E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304528E+01 - --- H2O(L) 1.999998E+03 1.999789E+03 -1.237383E+02 -1.238097E+02 - --- H+ 4.619582E-06 4.986380E-06 -1.607646E+01 -1.546622E+01 - --- Na+ 2.468334E+01 9.252527E+01 -1.047605E+02 -1.034034E+02 - --- H2 1.100000E-11 1.100000E-13 -4.924440E+01 -5.384962E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-12 5.499997E-14 -5.889399E+01 -6.349922E+01 9.009390E+01 7.642096E+01 - --- H2O 0 2.130374E-03 2.109304E-01 -1.347073E+02 -1.301121E+02 -1.096891E+01 -6.302370E+00 - --- NaCl 0 1.100000E-09 1.099999E-11 -1.297320E+02 -1.343372E+02 4.478481E+01 4.017959E+01 - --- Cl- 1 2.468334E+01 9.252527E+01 -7.499863E+01 -7.364151E+01 -5.242338E+00 -2.528085E+00 - --- OH 0 1.089121E-21 1.078349E-19 -1.480500E+02 -1.434548E+02 -4.893386E+01 -4.656994E+01 - --- OH- 1 4.619582E-06 4.986380E-06 -1.078223E+02 -1.078832E+02 -1.604040E-01 4.602517E-01 - --- Norms of Delta G(): 4.594370E+01 4.014483E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.1848396E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.9074747E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2126197E+06 - --- subroutine FORCE: End Slope = -172.826 - --- subroutine FORCE: Beginning Slope = -357.941 - --- subroutine FORCE produced no adjustments (al = 1.93362) - --- Increment counter increased, step is accepted: 9 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 - --- Equilibrium check for major species: O2 failed - -============================================================================================================== - Iteration = 9, Iterations since last evaluation of optimal basis = 8 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-14 -5.5000E-14 7.6421E+01 | Delta damped from -5.5e-14 to -5.5e-14 due to O2 going negative - --- H2O 2.1093E-01 1.3294E+00 -6.3024E+00 | Normal calc: diag adjusted from 4.74069 to 4.74071 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 9.2525E+01 9.9302E+01 -2.5281E+00 | Normal calc: diag adjusted from 0.0197849 to 0.0254585 due to act coeff - --- OH 1.0783E-19 5.0219E-18 -4.6570E+01 | Normal Calc - --- OH- 4.9864E-06 -1.1475E-06 4.6025E-01 | Normal calc: diag adjusted from 401093 to 401093 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-14 5.5000E-15-4.9500E-14 | initial nonpos moles= 0.000E+00 - --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered - --- Cl- 1 9.2525E+01 1.9183E+02 9.9302E+01 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered - --- OH- 1 4.9864E-06 3.9767E-06-1.0097E-06 | Line Search reduced step size from -1.1475e-06 to -1.00971e-06 - --- NaCl(S) c 4.9075E+03 4.8082E+03-9.9302E+01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9998E+03 1.9998E+03 1.0097E-06 | - --- H+ c 4.9864E-06 3.9767E-06-1.0097E-06 | - --- Na+ c 9.2525E+01 1.9183E+02 9.9302E+01 | - --- H2 c 1.1000E-13 1.1000E-14-9.9000E-14 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.907475E+03 4.808173E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 - --- H2O(L) 1.999789E+03 1.999789E+03 -1.238097E+02 -1.239491E+02 - --- H+ 4.986380E-06 3.976668E-06 -1.546622E+01 -1.475736E+01 - --- Na+ 9.252527E+01 1.918274E+02 -1.034034E+02 -1.024003E+02 - --- H2 1.100000E-13 1.100005E-14 -5.384962E+01 -5.615220E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.499997E-14 5.499997E-15 -6.349922E+01 -6.580180E+01 7.642096E+01 6.979205E+01 - --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.302370E+00 -6.162951E+00 - --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 - --- Cl- 1 9.252527E+01 1.918274E+02 -7.364151E+01 -7.263849E+01 -2.528085E+00 -5.220525E-01 - --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.656994E+01 -4.758181E+01 - --- OH- 1 4.986380E-06 3.976668E-06 -1.078832E+02 -1.081206E+02 4.602517E-01 1.071128E+00 - --- Norms of Delta G(): 4.014483E+01 3.827262E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3834438E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.8081726E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2127647E+06 - --- subroutine FORCE: End Slope = -51.8409 - --- subroutine FORCE: Beginning Slope = -251.044 - --- subroutine FORCE produced no adjustments (al = 1.26024) - --- Increment counter increased, step is accepted: 10 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - -============================================================================================================== - Iteration = 10, Iterations since last evaluation of optimal basis = 9 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-15 0.0000E+00 6.9792E+01 | Skipped: IC = 0 and DG >0: 6.979E+01 - --- H2O 2.1093E-01 1.3000E+00 -6.1630E+00 | Normal calc: diag adjusted from 4.74073 to 4.74081 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 1.9183E+02 3.0404E+01 -5.2205E-01 | Normal calc: diag adjusted from 0.0087478 to 0.0171708 due to act coeff - --- OH 1.0783E-19 5.1310E-18 -4.7582E+01 | Normal Calc - --- OH- 3.9767E-06 -2.1298E-06 1.0711E+00 | Normal calc: diag adjusted from 502934 to 502934 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered - --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered - --- Cl- 1 1.9183E+02 2.2223E+02 3.0404E+01 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered - --- OH- 1 3.9767E-06 2.4894E-06-1.4873E-06 | Line Search reduced step size from -2.12976e-06 to -1.48726e-06 - --- NaCl(S) c 4.8082E+03 4.7778E+03-3.0404E+01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9998E+03 1.9998E+03 1.4873E-06 | - --- H+ c 3.9767E-06 2.4894E-06-1.4873E-06 | - --- Na+ c 1.9183E+02 2.2223E+02 3.0404E+01 | - --- H2 c 1.1000E-14 1.1000E-14 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.808173E+03 4.777769E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 - --- H2O(L) 1.999789E+03 1.999789E+03 -1.239491E+02 -1.240016E+02 - --- H+ 3.976668E-06 2.489413E-06 -1.475736E+01 -1.493082E+01 - --- Na+ 1.918274E+02 2.222310E+02 -1.024003E+02 -1.021466E+02 - --- H2 1.100005E-14 1.100005E-14 -5.615220E+01 -5.615220E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.979205E+01 6.989707E+01 - --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.162951E+00 -6.110438E+00 - --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 - --- Cl- 1 1.918274E+02 2.222310E+02 -7.263849E+01 -7.238470E+01 -5.220525E-01 -1.447263E-02 - --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.758181E+01 -4.752930E+01 - --- OH- 1 3.976668E-06 2.489413E-06 -1.081206E+02 -1.085781E+02 1.071128E+00 4.927489E-01 - --- Norms of Delta G(): 3.827262E+01 3.828972E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4442510E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.7777690E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2127728E+06 - --- subroutine FORCE: End Slope = -0.44002 - --- subroutine FORCE: Beginning Slope = -15.8723 - --- subroutine FORCE produced no adjustments (al = 1.02851) - --- Increment counter increased, step is accepted: 11 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - -============================================================================================================== - Iteration = 11, Iterations since last evaluation of optimal basis = 10 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-15 0.0000E+00 6.9897E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 - --- H2O 2.1093E-01 1.2889E+00 -6.1104E+00 | Normal calc: diag adjusted from 4.74074 to 4.74085 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 2.2223E+02 8.8931E-01 -1.4473E-02 | Normal calc: diag adjusted from 0.00736315 to 0.0162739 due to act coeff - --- OH 1.0783E-19 5.1253E-18 -4.7529E+01 | Normal Calc - --- OH- 2.4894E-06 -6.1333E-07 4.9275E-01 | Normal calc: diag adjusted from 803402 to 803402 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered - --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered - --- Cl- 1 2.2223E+02 2.2312E+02 8.8931E-01 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered - --- OH- 1 2.4894E-06 1.9552E-06-5.3422E-07 | Line Search reduced step size from -6.13328e-07 to -5.34216e-07 - --- NaCl(S) c 4.7778E+03 4.7769E+03-8.8931E-01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9998E+03 1.9998E+03 5.3422E-07 | - --- H+ c 2.4894E-06 1.9552E-06-5.3422E-07 | - --- Na+ c 2.2223E+02 2.2312E+02 8.8931E-01 | - --- H2 c 1.1000E-14 1.1000E-14 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.777769E+03 4.776880E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 - --- H2O(L) 1.999789E+03 1.999789E+03 -1.240016E+02 -1.240033E+02 - --- H+ 2.489413E-06 1.955196E-06 -1.493082E+01 -1.516372E+01 - --- Na+ 2.222310E+02 2.231203E+02 -1.021466E+02 -1.021393E+02 - --- H2 1.100005E-14 1.100005E-14 -5.615220E+01 -5.615220E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.989707E+01 6.990029E+01 - --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.110438E+00 -6.108828E+00 - --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 - --- Cl- 1 2.222310E+02 2.231203E+02 -7.238470E+01 -7.237747E+01 -1.447263E-02 -9.639409E-06 - --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.752930E+01 -4.752768E+01 - --- OH- 1 2.489413E-06 1.955196E-06 -1.085781E+02 -1.088193E+02 4.927489E-01 2.027151E-02 - --- Norms of Delta G(): 3.828972E+01 3.828979E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4460296E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.7768797E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2127728E+06 - --- subroutine FORCE: End Slope = -8.58329e-06 - --- subroutine FORCE: Beginning Slope = -0.012871 - --- subroutine FORCE produced no adjustments (al = 1.00067) - --- Increment counter increased, step is accepted: 12 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 12, Iterations since last evaluation of optimal basis = 11 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-15 0.0000E+00 6.9900E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 - --- H2O 2.1093E-01 1.2886E+00 -6.1088E+00 | Normal calc: diag adjusted from 4.74074 to 4.74085 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 2.2312E+02 5.9311E-04 -9.6394E-06 | Normal calc: diag adjusted from 0.00732847 to 0.0162523 due to act coeff - --- OH 1.0783E-19 5.1251E-18 -4.7528E+01 | Normal Calc - --- OH- 1.9552E-06 -1.9817E-08 2.0272E-02 | Normal calc: diag adjusted from 1.02292e+06 to 1.02292e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-15 5.5000E-20-5.4999E-15 | minor species alternative calc - --- H2O 0 2.1093E-01 2.1093E+01 2.0882E+01 | minor species alternative calc - --- NaCl 0 1.1000E-11 1.1000E-16-1.1000E-11 | minor species alternative calc - --- Cl- 1 2.2312E+02 2.2312E+02 5.9311E-04 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-17 1.0676E-17 | minor species alternative calc - --- OH- 1 1.9552E-06 1.9355E-06-1.9717E-08 | Line Search reduced step size from -1.98174e-08 to -1.97168e-08 - --- NaCl(S) c 4.7769E+03 4.7769E+03-5.9311E-04 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9998E+03 1.9789E+03-2.0882E+01 | - --- H+ c 1.9552E-06 1.9355E-06-1.9717E-08 | - --- Na+ c 2.2312E+02 2.2312E+02 5.9311E-04 | - --- H2 c 1.1000E-14 5.5017E-18-1.0995E-14 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Reduction in step size due to component H2 going negative = 9.905E-01 - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776880E+03 4.776879E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.305043E+01 - --- H2O(L) 1.999789E+03 1.979105E+03 -1.240033E+02 -1.240075E+02 - --- H+ 1.955196E-06 1.935667E-06 -1.516372E+01 -1.514068E+01 - --- Na+ 2.231203E+02 2.231209E+02 -1.021393E+02 -1.021204E+02 - --- H2 1.100005E-14 1.100005E-16 -5.615220E+01 -6.076253E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151130E+02 - --- O2 0 5.499997E-15 5.232974E-17 -6.580180E+01 -7.046190E+01 6.990029E+01 5.602803E+01 - --- H2O 0 2.109304E-01 2.089456E+01 -1.301121E+02 -1.255215E+02 -6.108828E+00 -1.514025E+00 - --- NaCl 0 1.099999E-11 1.046595E-13 -1.343372E+02 -1.389973E+02 4.017959E+01 3.551949E+01 - --- Cl- 1 2.231203E+02 2.231209E+02 -7.237747E+01 -7.235855E+01 -9.639409E-06 3.783238E-02 - --- OH 0 1.078349E-19 1.068202E-17 -1.434548E+02 -1.388643E+02 -4.752768E+01 -4.523805E+01 - --- OH- 1 1.955196E-06 1.935667E-06 -1.088193E+02 -1.088179E+02 2.027151E-02 4.891813E-02 - --- Norms of Delta G(): 3.828979E+01 3.278605E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4253472E+03 - --- air = 4.0208946E+03 - --- NaCl(S) = 4.7768791E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128238E+06 - --- subroutine FORCE: End Slope = -31.3155 - --- subroutine FORCE: Beginning Slope = -126.353 - --- subroutine FORCE produced no adjustments (al = 1.32951) - --- Increment counter increased, step is accepted: 13 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 - --- Noncomponent turned from minor to major: H2O - --- Noncomponent turned from minor to major: OH - --- Equilibrium check for major species: O2 failed - -============================================================================================================== - Iteration = 13, Iterations since last evaluation of optimal basis = 12 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-17 -5.2330E-17 5.6028E+01 | Delta damped from -5.50002e-17 to -5.23297e-17 due to O2 going negative - --- H2O 2.0895E+01 3.1662E+01 -1.5140E+00 | Normal calc: diag adjusted from 0.0477036 to 0.0478187 due to act coeff - --- NaCl 1.0466E-13 0.0000E+00 3.5519E+01 | Skipped: IC = 0 and DG >0: 3.552E+01 - --- Cl- 2.2312E+02 -2.3117E+00 3.7832E-02 | Normal calc: diag adjusted from 0.0073145 to 0.0163659 due to act coeff - --- OH 1.0682E-17 4.7178E-16 -4.5238E+01 | Normal Calc - --- OH- 1.9357E-06 -4.7345E-08 4.8918E-02 | Normal calc: diag adjusted from 1.03324e+06 to 1.03324e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.2330E-17 5.2330E-18-4.7097E-17 | initial nonpos moles= 0.000E+00 - --- H2O 1 2.0895E+01 5.2556E+01 3.1662E+01 | Normal Major Calc - --- NaCl 0 1.0466E-13 1.0466E-13 0.0000E+00 | minor species not considered - --- Cl- 1 2.2312E+02 2.2081E+02-2.3077E+00 | Line Search reduced step size from -2.31166 to -2.30771 - --- OH 1 1.0682E-17 4.8246E-16 4.7178E-16 | Normal Major Calc - --- OH- 1 1.9357E-06 1.8889E-06-4.6763E-08 | Line Search reduced step size from -4.73446e-08 to -4.67632e-08 - --- NaCl(S) c 4.7769E+03 4.7792E+03 2.3077E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9791E+03 1.9474E+03-3.1662E+01 | - --- H+ c 1.9357E-06 1.8889E-06-4.6763E-08 | - --- Na+ c 2.2312E+02 2.2081E+02-2.3077E+00 | - --- H2 c 1.1000E-16 2.5170E-16 1.4170E-16 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776879E+03 4.779187E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.305043E+01 -2.305828E+01 - --- H2O(L) 1.979105E+03 1.947444E+03 -1.240075E+02 -1.240099E+02 - --- H+ 1.935667E-06 1.888904E-06 -1.514068E+01 -1.513641E+01 - --- Na+ 2.231209E+02 2.208132E+02 -1.021204E+02 -1.021099E+02 - --- H2 1.100005E-16 2.516971E-16 -6.076253E+01 -5.994263E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151130E+02 -5.151208E+02 - --- O2 0 5.232974E-17 5.232974E-18 -7.046190E+01 -7.277232E+01 5.602803E+01 5.536214E+01 - --- H2O 1 2.089456E+01 5.255637E+01 -1.255215E+02 -1.246070E+02 -1.514025E+00 -5.971005E-01 - --- NaCl 0 1.046595E-13 1.046595E-13 -1.389973E+02 -1.390051E+02 3.551949E+01 3.551165E+01 - --- Cl- 1 2.231209E+02 2.208132E+02 -7.235855E+01 -7.234807E+01 3.783238E-02 5.879878E-02 - --- OH 1 1.068202E-17 4.824624E-16 -1.388643E+02 -1.350618E+02 -4.523805E+01 -4.102323E+01 - --- OH- 1 1.935667E-06 1.888904E-06 -1.088179E+02 -1.088257E+02 4.891813E-02 4.780144E-02 - --- Norms of Delta G(): 3.278605E+01 3.164730E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3890700E+03 - --- air = 4.0525564E+03 - --- NaCl(S) = 4.7791868E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128552E+06 - --- subroutine FORCE: End Slope = -19.041 - --- subroutine FORCE: Beginning Slope = -48.0241 - --- subroutine FORCE produced no adjustments (al = 1.65697) - --- Increment counter increased, step is accepted: 14 - --- Normal element abundance check - passed - --- Get a new basis because OH is larger than comp H2 and share nonzero stoic: 0.5 - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_N Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - - --- NaCl(S) ( 4.8e+03) remains as component 0 - --- N2 ( 4e+03) remains as component 1 - --- H2O(L) ( 1.9e+03) remains as component 2 - --- Na+ ( 2.2e+02) replaces H+ ( 1.9e-06) as component 3 - --- H+ ( 1.9e-06) remains as component 4 - --- OH ( 4.8e-16) replaces H2 ( 2.5e-16) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 4.78e+03 4e+03 1.95e+03 221 1.89e-06 4.82e-16 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) Na+ H+ OH CO2 - --- 7 O2 | 5.23e-18| -0.00 -0.00 2.00 0.00 -0.00 -4.00 0.00 - --- 8 H2O | 52.6| -0.00 -0.00 -1.00 0.00 -0.00 -0.00 0.00 - --- 9 NaCl | 1.05e-13| -1.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 - --- 10 Cl- | 221| -1.00 -0.00 0.00 1.00 -0.00 -0.00 0.00 - --- 11 H2 | 2.52e-16| -0.00 -0.00 -2.00 0.00 -0.00 2.00 0.00 - --- 12 OH- | 1.89e-06| -0.00 -0.00 -1.00 0.00 1.00 -0.00 0.00 - ----------------------------------------------------------------------------- - --- Minor species changed to major: NaCl - --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 14, Iterations since last evaluation of optimal basis = 0 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-18 -5.2330E-18 2.1946E+02 | Delta damped from -9.78578e-16 to -5.23297e-18 due to O2 going negative - --- H2O 5.2556E+01 3.1437E+01 -5.9710E-01 | Normal calc: diag adjusted from 0.0188754 to 0.0189939 due to act coeff - --- NaCl 1.0466E-13 -1.0466E-13 3.5512E+01 | Delta damped from -3.71663e-12 to -1.04659e-13 due to NaCl going negative - --- Cl- 2.2081E+02 -3.5419E+00 5.8799E-02 | Normal calc: diag adjusted from 0.00738314 to 0.0166009 due to act coeff - --- H2 2.5170E-16 6.6901E-15 -8.2046E+01 | Normal Calc - --- OH- 1.8889E-06 -4.5146E-08 4.7801E-02 | Normal calc: diag adjusted from 1.05882e+06 to 1.05882e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.2330E-18 5.2330E-19-4.7097E-18 | initial nonpos moles= 0.000E+00 - --- H2O 1 5.2556E+01 8.3993E+01 3.1437E+01 | Normal Major Calc - --- Major species changed to minor: NaCl - --- NaCl 0 1.0466E-13 1.0466E-14-9.4194E-14 | initial nonpos moles= 0.000E+00 - --- Cl- 1 2.2081E+02 2.1728E+02-3.5326E+00 | Line Search reduced step size from -3.54191 to -3.53256 - --- H2 1 2.5170E-16 6.9418E-15 6.6901E-15 | Normal Major Calc - --- OH- 1 1.8889E-06 1.8443E-06-4.4604E-08 | Line Search reduced step size from -4.51462e-08 to -4.46045e-08 - --- NaCl(S) c 4.7792E+03 4.7827E+03 3.5326E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9474E+03 1.9160E+03-3.1437E+01 | - --- Na+ c 2.2081E+02 2.1728E+02-3.5326E+00 | - --- H+ c 1.8889E-06 1.8443E-06-4.4604E-08 | - --- OH c 4.8246E-16 1.3882E-14 1.3399E-14 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.779187E+03 4.782719E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.305828E+01 -2.306601E+01 - --- H2O(L) 1.947444E+03 1.916007E+03 -1.240099E+02 -1.240099E+02 - --- Na+ 2.208132E+02 2.172806E+02 -1.021099E+02 -1.021097E+02 - --- H+ 1.888904E-06 1.844299E-06 -1.513641E+01 -1.514371E+01 - --- OH 4.824624E-16 1.388153E-14 -1.350618E+02 -1.317101E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151208E+02 -5.151286E+02 - --- O2 0 5.232974E-18 5.232974E-19 -7.277232E+01 -7.508264E+01 2.194551E+02 2.037379E+02 - --- H2O 1 5.255637E+01 8.399287E+01 -1.246070E+02 -1.241458E+02 -5.971005E-01 -1.359211E-01 - --- NaCl 0 1.046595E-13 1.046595E-14 -1.390051E+02 -1.413154E+02 3.551165E+01 3.320134E+01 - --- Cl- 1 2.208132E+02 2.172806E+02 -7.234807E+01 -7.234780E+01 5.879878E-02 5.933711E-02 - --- H2 1 2.516971E-16 6.941814E-15 -5.994263E+01 -5.663327E+01 -8.204646E+01 -7.203360E+01 - --- OH- 1 1.888904E-06 1.844299E-06 -1.088257E+02 -1.088333E+02 4.780144E-02 3.295488E-02 - --- Norms of Delta G(): 9.674156E+01 8.925648E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3505683E+03 - --- air = 4.0839929E+03 - --- NaCl(S) = 4.7827194E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128663E+06 - --- subroutine FORCE: End Slope = -4.4825 - --- subroutine FORCE: Beginning Slope = -18.9785 - --- subroutine FORCE produced no adjustments (al = 1.30922) - --- Increment counter increased, step is accepted: 15 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 15, Iterations since last evaluation of optimal basis = 1 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-19 0.0000E+00 2.0374E+02 | Skipped: IC = 0 and DG >0: 2.037E+02 - --- H2O 8.3993E+01 1.1443E+01 -1.3592E-01 | Normal calc: diag adjusted from 0.0117574 to 0.0118779 due to act coeff - --- NaCl 1.0466E-14 0.0000E+00 3.3201E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 - --- Cl- 2.1728E+02 -3.5168E+00 5.9337E-02 | Normal calc: diag adjusted from 0.00750297 to 0.0168724 due to act coeff - --- H2 6.9418E-15 1.6666E-13 -7.2034E+01 | Normal Calc - --- OH- 1.8443E-06 -3.0389E-08 3.2955E-02 | Normal calc: diag adjusted from 1.08442e+06 to 1.08442e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered - --- H2O 1 8.3993E+01 9.5436E+01 1.1443E+01 | Normal Major Calc - --- NaCl 0 1.0466E-14 1.0466E-14 0.0000E+00 | minor species not considered - --- Cl- 1 2.1728E+02 2.1377E+02-3.5074E+00 | Line Search reduced step size from -3.5168 to -3.50744 - --- H2 1 6.9418E-15 1.7361E-13 1.6666E-13 | Normal Major Calc - --- OH- 1 1.8443E-06 1.8142E-06-3.0138E-08 | Line Search reduced step size from -3.03893e-08 to -3.01383e-08 - --- NaCl(S) c 4.7827E+03 4.7862E+03 3.5074E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9160E+03 1.9046E+03-1.1443E+01 | - --- Na+ c 2.1728E+02 2.1377E+02-3.5074E+00 | - --- H+ c 1.8443E-06 1.8142E-06-3.0138E-08 | - --- OH c 1.3882E-14 3.4721E-13 3.3333E-13 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.782719E+03 4.786227E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306601E+01 -2.306880E+01 - --- H2O(L) 1.916007E+03 1.904564E+03 -1.240099E+02 -1.240057E+02 - --- Na+ 2.172806E+02 2.137732E+02 -1.021097E+02 -1.021284E+02 - --- H+ 1.844299E-06 1.814161E-06 -1.514371E+01 -1.517676E+01 - --- OH 1.388153E-14 3.472106E-13 -1.317101E+02 -1.284935E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151286E+02 -5.151314E+02 - --- O2 0 5.232974E-19 5.232974E-19 -7.508264E+01 -7.508543E+01 2.037379E+02 1.908773E+02 - --- H2O 1 8.399287E+01 9.543607E+01 -1.241458E+02 -1.240209E+02 -1.359211E-01 -1.523334E-02 - --- NaCl 0 1.046595E-14 1.046595E-14 -1.413154E+02 -1.413182E+02 3.320134E+01 3.319854E+01 - --- Cl- 1 2.172806E+02 2.137732E+02 -7.234780E+01 -7.236658E+01 5.933711E-02 2.176625E-02 - --- H2 1 6.941814E-15 1.736063E-13 -5.663327E+01 -5.341684E+01 -7.203360E+01 -6.239250E+01 - --- OH- 1 1.844299E-06 1.814161E-06 -1.088333E+02 -1.088448E+02 3.295488E-02 -1.583222E-02 - --- Norms of Delta G(): 8.925648E+01 8.309543E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3321103E+03 - --- air = 4.0954361E+03 - --- NaCl(S) = 4.7862268E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.250662 - --- subroutine FORCE: Beginning Slope = -1.76349 - --- subroutine FORCE produced no adjustments (al = 1.16569) - --- Increment counter increased, step is accepted: 16 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 16, Iterations since last evaluation of optimal basis = 2 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-19 0.0000E+00 1.9088E+02 | Skipped: IC = 0 and DG >0: 1.909E+02 - --- H2O 9.5436E+01 1.4579E+00 -1.5233E-02 | Normal calc: diag adjusted from 0.0103303 to 0.0104486 due to act coeff - --- NaCl 1.0466E-14 0.0000E+00 3.3199E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 - --- Cl- 2.1377E+02 -1.2780E+00 2.1766E-02 | Normal calc: diag adjusted from 0.00764053 to 0.0170311 due to act coeff - --- H2 1.7361E-13 3.6106E-12 -6.2393E+01 | Normal Calc - --- OH- 1.8142E-06 1.4361E-08 -1.5832E-02 | Normal calc: diag adjusted from 1.10244e+06 to 1.10244e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered - --- H2O 1 9.5436E+01 9.6894E+01 1.4579E+00 | Normal Major Calc - --- NaCl 0 1.0466E-14 1.0466E-14 0.0000E+00 | minor species not considered - --- Cl- 1 2.1377E+02 2.1250E+02-1.2768E+00 | Line Search reduced step size from -1.27803 to -1.27677 - --- H2 1 1.7361E-13 3.7842E-12 3.6106E-12 | Normal Major Calc - --- OH- 1 1.8142E-06 1.8285E-06 1.4361E-08 | Normal Major Calc - --- NaCl(S) c 4.7862E+03 4.7875E+03 1.2768E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9046E+03 1.9031E+03-1.4579E+00 | - --- Na+ c 2.1377E+02 2.1250E+02-1.2768E+00 | - --- H+ c 1.8142E-06 1.8285E-06 1.4361E-08 | - --- OH c 3.4721E-13 7.5683E-12 7.2211E-12 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.786227E+03 4.787504E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306880E+01 -2.306916E+01 - --- H2O(L) 1.904564E+03 1.903106E+03 -1.240057E+02 -1.240036E+02 - --- Na+ 2.137732E+02 2.124964E+02 -1.021284E+02 -1.021379E+02 - --- H+ 1.814161E-06 1.828522E-06 -1.517676E+01 -1.517948E+01 - --- OH 3.472106E-13 7.568338E-12 -1.284935E+02 -1.254121E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151314E+02 -5.151317E+02 - --- O2 0 5.232974E-19 5.232974E-19 -7.508543E+01 -7.508579E+01 1.908773E+02 1.785554E+02 - --- H2O 1 9.543607E+01 9.689400E+01 -1.240209E+02 -1.240061E+02 -1.523334E-02 -2.554042E-03 - --- NaCl 0 1.046595E-14 1.046595E-14 -1.413182E+02 -1.413186E+02 3.319854E+01 3.319818E+01 - --- Cl- 1 2.137732E+02 2.124964E+02 -7.236658E+01 -7.237608E+01 2.176625E-02 2.777643E-03 - --- H2 1 1.736063E-13 3.784170E-12 -5.341684E+01 -5.033540E+01 -6.239250E+01 -5.315244E+01 - --- OH- 1 1.814161E-06 1.828522E-06 -1.088448E+02 -1.088366E+02 -1.583222E-02 -1.253268E-02 - --- Norms of Delta G(): 8.309543E+01 7.725427E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3280988E+03 - --- air = 4.0968940E+03 - --- NaCl(S) = 4.7875036E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.00727002 - --- subroutine FORCE: Beginning Slope = -0.0499996 - --- subroutine FORCE produced no adjustments (al = 1.17014) - --- Increment counter increased, step is accepted: 17 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 17, Iterations since last evaluation of optimal basis = 3 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-19 0.0000E+00 1.7856E+02 | Skipped: IC = 0 and DG >0: 1.786E+02 - --- H2O 9.6894E+01 2.4822E-01 -2.5540E-03 | Normal calc: diag adjusted from 0.0101724 to 0.0102893 due to act coeff - --- NaCl 1.0466E-14 0.0000E+00 3.3198E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 - --- Cl- 2.1250E+02 -1.6269E-01 2.7776E-03 | Normal calc: diag adjusted from 0.00769378 to 0.0170736 due to act coeff - --- H2 3.7842E-12 6.7046E-11 -5.3152E+01 | Normal calc: diag adjusted from 7.92776e+11 to 7.92776e+11 due to act coeff - --- OH- 1.8285E-06 1.1458E-08 -1.2533E-02 | Normal calc: diag adjusted from 1.09378e+06 to 1.09378e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-19 5.2330E-24-5.2329E-19 | minor species alternative calc - --- H2O 1 9.6894E+01 9.7142E+01 2.4822E-01 | Normal Major Calc - --- NaCl 0 1.0466E-14 1.0466E-19-1.0466E-14 | minor species alternative calc - --- Cl- 1 2.1250E+02 2.1233E+02-1.6267E-01 | Line Search reduced step size from -0.162686 to -0.162666 - --- H2 1 3.7842E-12 7.0830E-11 6.7046E-11 | Normal Major Calc - --- OH- 1 1.8285E-06 1.8400E-06 1.1458E-08 | Normal Major Calc - --- NaCl(S) c 4.7875E+03 4.7877E+03 1.6267E-01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9031E+03 1.9029E+03-2.4822E-01 | - --- Na+ c 2.1250E+02 2.1233E+02-1.6267E-01 | - --- H+ c 1.8285E-06 1.8400E-06 1.1458E-08 | - --- OH c 7.5683E-12 1.4166E-10 1.3409E-10 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787504E+03 4.787666E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306916E+01 -2.306922E+01 - --- H2O(L) 1.903106E+03 1.902858E+03 -1.240036E+02 -1.240033E+02 - --- Na+ 2.124964E+02 2.123337E+02 -1.021379E+02 -1.021391E+02 - --- H+ 1.828522E-06 1.839980E-06 -1.517948E+01 -1.517449E+01 - --- OH 7.568338E-12 1.416602E-10 -1.254121E+02 -1.224827E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151317E+02 -5.151318E+02 - --- O2 0 5.232974E-19 5.232974E-24 -7.508579E+01 -8.659878E+01 1.785554E+02 1.553253E+02 - --- H2O 1 9.689400E+01 9.714222E+01 -1.240061E+02 -1.240036E+02 -2.554042E-03 -3.133586E-04 - --- NaCl 0 1.046595E-14 1.046595E-19 -1.413186E+02 -1.528316E+02 3.319818E+01 2.168520E+01 - --- Cl- 1 2.124964E+02 2.123337E+02 -7.237608E+01 -7.237723E+01 2.777643E-03 4.730203E-04 - --- H2 1 3.784170E-12 7.083011E-11 -5.033540E+01 -4.740601E+01 -5.315244E+01 -4.436476E+01 - --- OH- 1 1.828522E-06 1.839980E-06 -1.088366E+02 -1.088303E+02 -1.253268E-02 -1.475042E-03 - --- Norms of Delta G(): 7.725427E+01 6.653876E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3275252E+03 - --- air = 4.0971422E+03 - --- NaCl(S) = 4.7876663E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.00015473 - --- subroutine FORCE: Beginning Slope = -0.0010858 - --- subroutine FORCE produced no adjustments (al = 1.16618) - --- Increment counter increased, step is accepted: 18 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 18, Iterations since last evaluation of optimal basis = 4 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.5533E+02 | Skipped: IC = 0 and DG >0: 1.553E+02 - --- H2O 9.7142E+01 3.0534E-02 -3.1336E-04 | Normal calc: diag adjusted from 0.010146 to 0.0102628 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Cl- 2.1233E+02 -2.7695E-02 4.7302E-04 | Normal calc: diag adjusted from 0.00770057 to 0.0170794 due to act coeff - --- H2 7.0830E-11 1.0475E-09 -4.4365E+01 | Normal calc: diag adjusted from 4.23549e+10 to 4.23549e+10 due to act coeff - --- OH- 1.8400E-06 1.3570E-09 -1.4750E-03 | Normal calc: diag adjusted from 1.08697e+06 to 1.08697e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered - --- H2O 1 9.7142E+01 9.7173E+01 3.0534E-02 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered - --- Cl- 1 2.1233E+02 2.1231E+02-2.7695E-02 | Line Search reduced step size from -0.0276953 to -0.0276947 - --- H2 1 7.0830E-11 1.1183E-09 1.0475E-09 | Normal Major Calc - --- OH- 1 1.8400E-06 1.8413E-06 1.3570E-09 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 2.7695E-02 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9029E+03 1.9028E+03-3.0534E-02 | - --- Na+ c 2.1233E+02 2.1231E+02-2.7695E-02 | - --- H+ c 1.8400E-06 1.8413E-06 1.3570E-09 | - --- OH c 1.4166E-10 2.2366E-09 2.0949E-09 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787666E+03 4.787694E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306922E+01 -2.306923E+01 - --- H2O(L) 1.902858E+03 1.902827E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123337E+02 2.123060E+02 -1.021391E+02 -1.021393E+02 - --- H+ 1.839980E-06 1.841337E-06 -1.517449E+01 -1.517398E+01 - --- OH 1.416602E-10 2.236567E-09 -1.224827E+02 -1.197234E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659878E+01 1.553253E+02 1.442884E+02 - --- H2O 1 9.714222E+01 9.717276E+01 -1.240036E+02 -1.240033E+02 -3.133586E-04 -5.282999E-05 - --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168520E+01 2.168519E+01 - --- Cl- 1 2.123337E+02 2.123060E+02 -7.237723E+01 -7.237744E+01 4.730203E-04 5.818765E-05 - --- H2 1 7.083011E-11 1.118284E-09 -4.740601E+01 -4.464675E+01 -4.436476E+01 -3.608707E+01 - --- OH- 1 1.839980E-06 1.841337E-06 -1.088303E+02 -1.088296E+02 -1.475042E-03 -2.738189E-04 - --- Norms of Delta G(): 6.653876E+01 6.136185E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274393E+03 - --- air = 4.0971728E+03 - --- NaCl(S) = 4.7876940E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -3.26238e-06 - --- subroutine FORCE: Beginning Slope = -2.27146e-05 - --- subroutine FORCE produced no adjustments (al = 1.16771) - --- Increment counter increased, step is accepted: 19 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 19, Iterations since last evaluation of optimal basis = 5 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.4429E+02 | Skipped: IC = 0 and DG >0: 1.443E+02 - --- H2O 9.7173E+01 5.1494E-03 -5.2830E-05 | Normal calc: diag adjusted from 0.0101428 to 0.0102595 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Cl- 2.1231E+02 -3.4067E-03 5.8188E-05 | Normal calc: diag adjusted from 0.00770174 to 0.0170804 due to act coeff - --- H2 1.1183E-09 1.3452E-08 -3.6087E+01 | Normal calc: diag adjusted from 2.68268e+09 to 2.68268e+09 due to act coeff - --- OH- 1.8413E-06 2.5210E-10 -2.7382E-04 | Normal calc: diag adjusted from 1.08617e+06 to 1.08617e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered - --- H2O 1 9.7173E+01 9.7178E+01 5.1494E-03 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered - --- Cl- 1 2.1231E+02 2.1230E+02-3.4067E-03 | Line Search reduced step size from -0.0034067 to -0.00340669 - --- H2 1 1.1183E-09 1.4570E-08 1.3452E-08 | Normal Major Calc - --- OH- 1 1.8413E-06 1.8416E-06 2.5210E-10 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 3.4067E-03 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-5.1494E-03 | - --- Na+ c 2.1231E+02 2.1230E+02-3.4067E-03 | - --- H+ c 1.8413E-06 1.8416E-06 2.5210E-10 | - --- OH c 2.2366E-09 2.9140E-08 2.6904E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787694E+03 4.787697E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902827E+03 1.902822E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123060E+02 2.123026E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841337E-06 1.841589E-06 -1.517398E+01 -1.517387E+01 - --- OH 2.236567E-09 2.914029E-08 -1.197234E+02 -1.171562E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659879E+01 1.442884E+02 1.340197E+02 - --- H2O 1 9.717276E+01 9.717791E+01 -1.240033E+02 -1.240033E+02 -5.282999E-05 -6.493608E-06 - --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168519E+01 2.168519E+01 - --- Cl- 1 2.123060E+02 2.123026E+02 -7.237744E+01 -7.237746E+01 5.818765E-05 9.813241E-06 - --- H2 1 1.118284E-09 1.457015E-08 -4.464675E+01 -4.207957E+01 -3.608707E+01 -2.838555E+01 - --- OH- 1 1.841337E-06 1.841589E-06 -1.088296E+02 -1.088294E+02 -2.738189E-04 -3.021470E-05 - --- Norms of Delta G(): 6.136185E+01 5.662341E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274274E+03 - --- air = 4.0971779E+03 - --- NaCl(S) = 4.7876974E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -4.48707e-07 - --- subroutine FORCE: Beginning Slope = -9.55707e-07 - --- subroutine FORCE produced no adjustments (al = 1.88502) - --- Increment counter increased, step is accepted: 20 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 20, Iterations since last evaluation of optimal basis = 6 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.3402E+02 | Skipped: IC = 0 and DG >0: 1.340E+02 - --- H2O 9.7178E+01 6.3297E-04 -6.4936E-06 | Normal calc: diag adjusted from 0.0101422 to 0.010259 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Cl- 2.1230E+02 -5.7453E-04 9.8132E-06 | Normal calc: diag adjusted from 0.00770188 to 0.0170805 due to act coeff - --- H2 1.4570E-08 1.3786E-07 -2.8386E+01 | Normal calc: diag adjusted from 2.059e+08 to 2.059e+08 due to act coeff - --- OH- 1.8416E-06 2.7822E-11 -3.0215E-05 | Normal calc: diag adjusted from 1.08602e+06 to 1.08602e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered - --- H2O 1 9.7178E+01 9.7179E+01 6.3297E-04 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-5.7453E-04 | Line Search reduced step size from -0.00057453 to -0.00057453 - --- H2 1 1.4570E-08 1.5243E-07 1.3786E-07 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 2.7822E-11 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 5.7453E-04 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-6.3325E-04 | - --- Na+ c 2.1230E+02 2.1230E+02-5.7453E-04 | - --- H+ c 1.8416E-06 1.8416E-06 2.7822E-11 | - --- OH c 2.9140E-08 3.0486E-07 2.7572E-07 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787697E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902822E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123026E+02 2.123021E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841589E-06 1.841617E-06 -1.517387E+01 -1.517386E+01 - --- OH 2.914029E-08 3.048613E-07 -1.171562E+02 -1.148085E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-24 5.232974E-24 -8.659879E+01 -8.659879E+01 1.340197E+02 1.246287E+02 - --- H2O 1 9.717791E+01 9.717854E+01 -1.240033E+02 -1.240033E+02 -6.493608E-06 -1.094950E-06 - --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168519E+01 2.168519E+01 - --- Cl- 1 2.123026E+02 2.123021E+02 -7.237746E+01 -7.237746E+01 9.813241E-06 1.206781E-06 - --- H2 1 1.457015E-08 1.524307E-07 -4.207957E+01 -3.973183E+01 -2.838555E+01 -2.134235E+01 - --- OH- 1 1.841589E-06 1.841617E-06 -1.088294E+02 -1.088294E+02 -3.021470E-05 -5.669818E-06 - --- Norms of Delta G(): 5.662341E+01 5.237376E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274256E+03 - --- air = 4.0971785E+03 - --- NaCl(S) = 4.7876979E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.94365e-06 - --- subroutine FORCE: Beginning Slope = -3.923e-06 - --- subroutine FORCE produced no adjustments (al = 4.00575) - --- Increment counter increased, step is accepted: 21 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 21, Iterations since last evaluation of optimal basis = 7 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.2463E+02 | Skipped: IC = 0 and DG >0: 1.246E+02 - --- H2O 9.7179E+01 1.0673E-04 -1.0950E-06 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Cl- 2.1230E+02 -7.0653E-05 1.2068E-06 | Normal calc: diag adjusted from 0.0077019 to 0.0170805 due to act coeff - --- H2 1.5243E-07 1.0844E-06 -2.1342E+01 | Normal calc: diag adjusted from 1.96811e+07 to 1.96811e+07 due to act coeff - --- OH- 1.8416E-06 5.2208E-12 -5.6698E-06 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-24 5.2330E-29-5.2329E-24 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 1.0673E-04 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-24-1.0466E-19 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02-7.0653E-05 | Line Search reduced step size from -7.06526e-05 to -7.06526e-05 - --- H2 1 1.5243E-07 1.2368E-06 1.0844E-06 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 5.2208E-12 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 7.0653E-05 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0890E-04 | - --- Na+ c 2.1230E+02 2.1230E+02-7.0653E-05 | - --- H+ c 1.8416E-06 1.8416E-06 5.2208E-12 | - --- OH c 3.0486E-07 2.4737E-06 2.1688E-06 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123021E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841617E-06 1.841622E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.048613E-07 2.473680E-06 -1.148085E+02 -1.127149E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-24 5.232974E-29 -8.659879E+01 -9.811171E+01 1.246287E+02 1.047414E+02 - --- H2O 1 9.717854E+01 9.717865E+01 -1.240033E+02 -1.240033E+02 -1.094950E-06 -1.349767E-07 - --- NaCl 0 1.046595E-19 1.046595E-24 -1.528316E+02 -1.643445E+02 2.168519E+01 1.017226E+01 - --- Cl- 1 2.123021E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 1.206781E-06 2.075330E-07 - --- H2 1 1.524307E-07 1.236840E-06 -3.973183E+01 -3.763823E+01 -2.134235E+01 -1.506153E+01 - --- OH- 1 1.841617E-06 1.841622E-06 -1.088294E+02 -1.088294E+02 -5.669818E-06 -6.210871E-07 - --- Norms of Delta G(): 5.237376E+01 4.339947E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274253E+03 - --- air = 4.0971786E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.63329e-05 - --- subroutine FORCE: Beginning Slope = -2.3144e-05 - --- subroutine FORCE produced no adjustments (al = 3.39797) - --- Increment counter increased, step is accepted: 22 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 22, Iterations since last evaluation of optimal basis = 8 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 1.0474E+02 | Skipped: IC = 0 and DG >0: 1.047E+02 - --- H2O 9.7179E+01 1.3157E-05 -1.3498E-07 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Cl- 2.1230E+02 -1.2150E-05 2.0753E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.2368E-06 6.2096E-06 -1.5062E+01 | Normal calc: diag adjusted from 2.42554e+06 to 2.42554e+06 due to act coeff - --- OH- 1.8416E-06 5.7190E-13 -6.2109E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered - --- H2O 1 9.7179E+01 9.7179E+01 1.3157E-05 | Normal Major Calc - --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-1.2150E-05 | Normal Major Calc - --- H2 1 1.2368E-06 7.4464E-06 6.2096E-06 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 5.7190E-13 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.2150E-05 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-2.5576E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-1.2150E-05 | - --- H+ c 1.8416E-06 1.8416E-06 5.7190E-13 | - --- OH c 2.4737E-06 1.4893E-05 1.2419E-05 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841622E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 2.473680E-06 1.489282E-05 -1.127149E+02 -1.109197E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 1.047414E+02 9.756071E+01 - --- H2O 1 9.717865E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.349767E-07 -2.506104E-08 - --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 2.075330E-07 4.874079E-08 - --- H2 1 1.236840E-06 7.446409E-06 -3.763823E+01 -3.584306E+01 -1.506153E+01 -9.676016E+00 - --- OH- 1 1.841622E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -6.210871E-07 -9.000382E-08 - --- Norms of Delta G(): 4.339947E+01 4.023927E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274253E+03 - --- air = 4.0971787E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -6.00839e-05 - --- subroutine FORCE: Beginning Slope = -9.35256e-05 - --- subroutine FORCE produced no adjustments (al = 2.79667) - --- Increment counter increased, step is accepted: 23 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 23, Iterations since last evaluation of optimal basis = 9 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 9.7561E+01 | Skipped: IC = 0 and DG >0: 9.756E+01 - --- H2O 9.7179E+01 2.4429E-06 -2.5061E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Cl- 2.1230E+02 -2.8536E-06 4.8741E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 7.4464E-06 2.4017E-05 -9.6760E+00 | Normal calc: diag adjusted from 402879 to 402879 due to act coeff - --- OH- 1.8416E-06 8.2877E-14 -9.0004E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered - --- H2O 1 9.7179E+01 9.7179E+01 2.4429E-06 | Line Search reduced step size from 2.44286e-06 to 2.44286e-06 - --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-2.8536E-06 | Line Search reduced step size from -2.85359e-06 to -2.85359e-06 - --- H2 1 7.4464E-06 3.1464E-05 2.4017E-05 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 8.2877E-14 | Line Search reduced step size from 8.28765e-14 to 8.28765e-14 - --- NaCl(S) c 4.7877E+03 4.7877E+03 2.8536E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-5.0477E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-2.8536E-06 | - --- H+ c 1.8416E-06 1.8416E-06 8.2877E-14 | - --- OH c 1.4893E-05 6.2927E-05 4.8034E-05 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 1.489282E-05 6.292720E-05 -1.109197E+02 -1.094786E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.756071E+01 9.179631E+01 - --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -2.506104E-08 -1.281052E-08 - --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 4.874079E-08 9.619492E-08 - --- H2 1 7.446409E-06 3.146360E-05 -3.584306E+01 -3.440196E+01 -9.676016E+00 -5.352717E+00 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -9.000382E-08 8.798590E-08 - --- Norms of Delta G(): 4.023927E+01 3.776835E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274252E+03 - --- air = 4.0971788E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.000128557 - --- subroutine FORCE: Beginning Slope = -0.000232391 - --- subroutine FORCE produced no adjustments (al = 2.23811) - --- Increment counter increased, step is accepted: 24 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 24, Iterations since last evaluation of optimal basis = 10 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 9.1796E+01 | Skipped: IC = 0 and DG >0: 9.180E+01 - --- H2O 9.7179E+01 1.2487E-06 -1.2811E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Cl- 2.1230E+02 -5.6319E-06 9.6195E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 3.1464E-05 5.6139E-05 -5.3527E+00 | Normal calc: diag adjusted from 95348.3 to 95348.3 due to act coeff - --- OH- 1.8416E-06 -8.1018E-14 8.7986E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered - --- H2O 1 9.7179E+01 9.7179E+01 1.2487E-06 | Line Search reduced step size from 1.24872e-06 to 1.24872e-06 - --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-5.6319E-06 | Normal Major Calc - --- H2 1 3.1464E-05 8.7602E-05 5.6139E-05 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06-8.1018E-14 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 5.6319E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.1353E-04 | - --- Na+ c 2.1230E+02 2.1230E+02-5.6319E-06 | - --- H+ c 1.8416E-06 1.8416E-06-8.1018E-14 | - --- OH c 6.2927E-05 1.7520E-04 1.1228E-04 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 6.292720E-05 1.752044E-04 -1.094786E+02 -1.084547E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.179631E+01 8.770041E+01 - --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.281052E-08 -2.796517E-08 - --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 9.619492E-08 2.163473E-07 - --- H2 1 3.146360E-05 8.760219E-05 -3.440196E+01 -3.337798E+01 -5.352717E+00 -2.280794E+00 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 8.798590E-08 2.077673E-07 - --- Norms of Delta G(): 3.776835E+01 3.605560E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274251E+03 - --- air = 4.0971789E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.000128041 - --- subroutine FORCE: Beginning Slope = -0.000300494 - --- subroutine FORCE produced no adjustments (al = 1.74246) - --- Increment counter increased, step is accepted: 25 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 25, Iterations since last evaluation of optimal basis = 11 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 8.7700E+01 | Skipped: IC = 0 and DG >0: 8.770E+01 - --- H2O 9.7179E+01 2.7259E-06 -2.7965E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Cl- 2.1230E+02 -1.2666E-05 2.1635E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 8.7602E-05 6.6601E-05 -2.2808E+00 | Normal calc: diag adjusted from 34245.7 to 34245.7 due to act coeff - --- OH- 1.8416E-06 -1.9131E-13 2.0777E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-29 5.2330E-34-5.2329E-29 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 2.7259E-06 | Line Search reduced step size from 2.72595e-06 to 2.72595e-06 - --- NaCl 0 1.0466E-24 1.0466E-29-1.0466E-24 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02-1.2666E-05 | Line Search reduced step size from -1.26663e-05 to -1.26663e-05 - --- H2 1 8.7602E-05 1.5420E-04 6.6601E-05 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06-1.9131E-13 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.2666E-05 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.3593E-04 | - --- Na+ c 2.1230E+02 2.1230E+02-1.2666E-05 | - --- H+ c 1.8416E-06 1.8416E-06-1.9131E-13 | - --- OH c 1.7520E-04 3.0841E-04 1.3320E-04 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 1.752044E-04 3.084060E-04 -1.084547E+02 -1.078892E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-29 5.232974E-34 -9.811171E+01 -1.096246E+02 8.770041E+01 7.392563E+01 - --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -2.796517E-08 -4.458235E-08 - --- NaCl 0 1.046595E-24 1.046595E-29 -1.643445E+02 -1.758574E+02 1.017226E+01 -1.340662E+00 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 2.163473E-07 2.590385E-07 - --- H2 1 8.760219E-05 1.542030E-04 -3.337798E+01 -3.281252E+01 -2.280794E+00 -5.844014E-01 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 2.077673E-07 1.742943E-07 - --- Norms of Delta G(): 3.605560E+01 3.018592E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274249E+03 - --- air = 4.0971791E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -3.89216e-05 - --- subroutine FORCE: Beginning Slope = -0.000151903 - --- subroutine FORCE produced no adjustments (al = 1.3445) - --- Increment counter increased, step is accepted: 26 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 26, Iterations since last evaluation of optimal basis = 12 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3926E+01 | Skipped: IC = 0 and DG >0: 7.393E+01 - --- H2O 9.7179E+01 4.3457E-06 -4.4582E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Cl- 2.1230E+02 -1.5166E-05 2.5904E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.5420E-04 3.0039E-05 -5.8440E-01 | Normal calc: diag adjusted from 19454.9 to 19454.9 due to act coeff - --- OH- 1.8416E-06 -1.6049E-13 1.7429E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered - --- H2O 1 9.7179E+01 9.7179E+01 4.3457E-06 | Line Search reduced step size from 4.34573e-06 to 4.34573e-06 - --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-1.5166E-05 | Normal Major Calc - --- H2 1 1.5420E-04 1.8424E-04 3.0039E-05 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06-1.6049E-13 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.5166E-05 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-6.4423E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-1.5166E-05 | - --- H+ c 1.8416E-06 1.8416E-06-1.6049E-13 | - --- OH c 3.0841E-04 3.6848E-04 6.0078E-05 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.084060E-04 3.684837E-04 -1.078892E+02 -1.077112E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.392563E+01 7.321371E+01 - --- H2O 1 9.717866E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -4.458235E-08 -3.812229E-08 - --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 - --- Cl- 1 2.123020E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 2.590385E-07 1.227722E-07 - --- H2 1 1.542030E-04 1.842418E-04 -3.281252E+01 -3.263454E+01 -5.844014E-01 -5.046387E-02 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 1.742943E-07 -3.259136E-08 - --- Norms of Delta G(): 3.018592E+01 2.989439E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.51588e-06 - --- subroutine FORCE: Beginning Slope = -1.75547e-05 - --- subroutine FORCE produced no adjustments (al = 1.09451) - --- Increment counter increased, step is accepted: 27 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 27, Iterations since last evaluation of optimal basis = 13 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3214E+01 | Skipped: IC = 0 and DG >0: 7.321E+01 - --- H2O 9.7179E+01 3.7160E-06 -3.8122E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Cl- 2.1230E+02 -7.1879E-06 1.2277E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8424E-04 3.0992E-06 -5.0464E-02 | Normal calc: diag adjusted from 16282.9 to 16282.9 due to act coeff - --- OH- 1.8416E-06 3.0010E-14 -3.2591E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered - --- H2O 1 9.7179E+01 9.7179E+01 3.7160E-06 | Normal Major Calc - --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-7.1879E-06 | Line Search reduced step size from -7.18786e-06 to -7.18786e-06 - --- H2 1 1.8424E-04 1.8734E-04 3.0992E-06 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 3.0010E-14 | Line Search reduced step size from 3.00105e-14 to 3.00105e-14 - --- NaCl(S) c 4.7877E+03 4.7877E+03 7.1879E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-9.9144E-06 | - --- Na+ c 2.1230E+02 2.1230E+02-7.1879E-06 | - --- H+ c 1.8416E-06 1.8416E-06 3.0010E-14 | - --- OH c 3.6848E-04 3.7468E-04 6.1984E-06 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.684837E-04 3.746821E-04 -1.077112E+02 -1.076945E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.321371E+01 7.314699E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.812229E-08 -1.464930E-08 - --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.227722E-07 1.889396E-08 - --- H2 1 1.842418E-04 1.873410E-04 -3.263454E+01 -3.261786E+01 -5.046387E-02 -4.197619E-04 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -3.259136E-08 -6.604349E-08 - --- Norms of Delta G(): 2.989439E+01 2.986715E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.30111e-09 - --- subroutine FORCE: Beginning Slope = -1.56398e-07 - --- subroutine FORCE produced no adjustments (al = 1.00839) - --- Increment counter increased, step is accepted: 28 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed - -============================================================================================================== - Iteration = 28, Iterations since last evaluation of optimal basis = 14 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3147E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 - --- H2O 9.7179E+01 1.4280E-06 -1.4649E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Cl- 2.1230E+02 -1.1062E-06 1.8894E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8734E-04 2.6213E-08 -4.1976E-04 | Normal calc: diag adjusted from 16013.6 to 16013.6 due to act coeff - --- OH- 1.8416E-06 6.0814E-14 -6.6043E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered - --- H2O 1 9.7179E+01 9.7179E+01 1.4280E-06 | Normal Major Calc - --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-1.1062E-06 | Normal Major Calc - --- H2 1 1.8734E-04 1.8737E-04 2.6213E-08 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 6.0814E-14 | Line Search reduced step size from 6.08136e-14 to 6.08136e-14 - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.1062E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.4804E-06 | - --- Na+ c 2.1230E+02 2.1230E+02-1.1062E-06 | - --- H+ c 1.8416E-06 1.8416E-06 6.0814E-14 | - --- OH c 3.7468E-04 3.7473E-04 5.2426E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.746821E-04 3.747345E-04 -1.076945E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.314699E+01 7.314643E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -1.464930E-08 -2.116096E-09 - --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.889396E-08 2.821210E-09 - --- H2 1 1.873410E-04 1.873672E-04 -3.261786E+01 -3.261772E+01 -4.197619E-04 -3.401837E-08 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -6.604349E-08 -1.027508E-08 - --- Norms of Delta G(): 2.986715E+01 2.986692E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -7.03416e-15 - --- subroutine FORCE: Beginning Slope = -1.1045e-11 - --- subroutine FORCE produced no adjustments (al = 1.00064) - --- Increment counter increased, step is accepted: 29 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H2 failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 29, Iterations since last evaluation of optimal basis = 15 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3146E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 - --- H2O 9.7179E+01 2.0627E-07 -2.1161E-09 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Cl- 2.1230E+02 -1.6517E-07 2.8212E-09 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8737E-04 2.1246E-12 -3.4018E-08 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff - --- OH- 1.8416E-06 9.4614E-15 -1.0275E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-39-5.2329E-34 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 2.0627E-07 | Line Search reduced step size from 2.0627e-07 to 2.06268e-07 - --- NaCl 0 1.0466E-29 3.9996E-29 2.9530E-29 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02-1.6517E-07 | Line Search reduced step size from -1.65171e-07 to -1.65171e-07 - --- H2 1 1.8737E-04 1.8737E-04 2.1246E-12 | Line Search reduced step size from 2.12464e-12 to 2.12464e-12 - --- OH- 1 1.8416E-06 1.8416E-06 9.4614E-15 | Line Search reduced step size from 9.46141e-15 to 9.4614e-15 - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.6517E-07 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-2.0627E-07 | - --- Na+ c 2.1230E+02 2.1230E+02-1.6517E-07 | - --- H+ c 1.8416E-06 1.8416E-06 9.4614E-15 | - --- OH c 3.7473E-04 3.7473E-04 4.2493E-12 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-34 5.232974E-39 -1.096246E+02 -1.211376E+02 7.314643E+01 6.163350E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -2.116096E-09 -3.147704E-10 - --- NaCl 0 1.046595E-29 3.999640E-29 -1.758574E+02 -1.745168E+02 -1.340662E+00 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 2.821210E-09 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -3.401837E-08 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.027508E-08 -1.570516E-09 - --- Norms of Delta G(): 2.986692E+01 2.516177E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.29856e-16 - --- subroutine FORCE: Beginning Slope = -9.02532e-16 - --- subroutine FORCE produced no adjustments (al = 1.16806) - --- Increment counter increased, step is accepted: 30 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 30, Iterations since last evaluation of optimal basis = 16 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-39 5.2330E-44-5.2329E-39 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-38 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-38 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-39 5.232974E-44 -1.211376E+02 -1.326505E+02 6.163350E+01 5.012058E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 2.516177E+01 2.046164E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.62277e-37 - --- subroutine FORCE: Beginning Slope = -3.22523e-37 - --- subroutine FORCE produced no adjustments (al = 5.35342) - --- Increment counter increased, step is accepted: 31 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 31, Iterations since last evaluation of optimal basis = 17 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-44 5.2330E-49-5.2329E-44 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-43 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-43 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-44 5.232974E-49 -1.326505E+02 -1.441634E+02 5.012058E+01 3.860765E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 2.046164E+01 1.576151E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.02031e-42 - --- subroutine FORCE: Beginning Slope = -2.62277e-42 - --- subroutine FORCE produced no adjustments (al = 4.35342) - --- Increment counter increased, step is accepted: 32 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 32, Iterations since last evaluation of optimal basis = 18 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-49 5.2330E-54-5.2329E-49 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-48 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-48 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-49 5.232974E-54 -1.441634E+02 -1.556763E+02 3.860765E+01 2.709473E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 1.576151E+01 1.106138E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.41785e-47 - --- subroutine FORCE: Beginning Slope = -2.02031e-47 - --- subroutine FORCE produced no adjustments (al = 3.35342) - --- Increment counter increased, step is accepted: 33 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 33, Iterations since last evaluation of optimal basis = 19 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-54 5.2330E-59-5.2329E-54 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-53 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-53 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-54 5.232974E-59 -1.556763E+02 -1.671893E+02 2.709473E+01 1.558180E+01 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 1.106138E+01 6.361244E+00 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -8.15383e-53 - --- subroutine FORCE: Beginning Slope = -1.41785e-52 - --- subroutine FORCE produced no adjustments (al = 2.35342) - --- Increment counter increased, step is accepted: 34 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 34, Iterations since last evaluation of optimal basis = 20 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-59 5.2330E-64-5.2329E-59 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-58 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-58 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-59 5.232974E-64 -1.671893E+02 -1.787022E+02 1.558180E+01 4.068877E+00 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 6.361244E+00 1.661112E+00 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.12921e-58 - --- subroutine FORCE: Beginning Slope = -8.15383e-58 - --- subroutine FORCE produced no adjustments (al = 1.35342) - --- Increment counter increased, step is accepted: 35 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 35, Iterations since last evaluation of optimal basis = 21 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-64 8.9466E-66-5.1435E-64 | minor species alternative calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- OH- 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0287E-63 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0574E-63 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 - --- OH 3.747345E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- O2 0 5.232974E-64 8.946596E-66 -1.787022E+02 -1.827711E+02 4.068877E+00 0.000000E+00 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 1.661112E+00 7.306075E-10 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = 2.14217e-77 - --- subroutine FORCE: Beginning Slope = -2.09283e-63 - --- subroutine FORCE produced no adjustments (al = 1) - --- Increment counter increased, step is accepted: 36 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: CONVERGENCE achieved - --- Subroutine vcs_deltag called for all noncomponents - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: CONVERGENCE achieved - --- Check the Full Element Abundances: passed - --- Start rechecking deleted species in multispec phases - - - - --------------------------------------------------------------------------------- --------------------------------------------------------------------------------- - VCS_TP REPORT --------------------------------------------------------------------------------- --------------------------------------------------------------------------------- - Temperature = 3e+02 Kelvin - Pressure = 1.0132e+05 Atmos - Volume = 1.0041e+05 cm**3 - - --------------------------------------------------------------------------------- - Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType --------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 - N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 - H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0 - H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 0 - OH 3.7473450E-04 9.1461582E-08 -1.0769E+02 0 - CO2 0.0000000E+00 0.0000000E+00 -5.1513E+02 0 - Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum - H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum - H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum - OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 MolNum - NaCl 3.9996395E-29 9.7619345E-33 -1.7452E+02 MolNum - O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum --------------------------------------------------------------------------------- - - -------------------------------------------------------------------------------------------------------------------- - |ComponentID| 0 1 2 3 4 5 6 | | - | Components| NaCl(S) N2 H2O(L) Na+ H+ OH CO2 | | - NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn | -------------------------------------------------------------------------------------------------------------------- - 7 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | - 8 H2O | 97.2 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -3.15e-10 | - 9 NaCl | 4e-29 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | -5.03e-11 | - 10 Cl- | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 | - 11 H2 | 0.000187 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -6.93e-10 | - 12 OH- | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 | -------------------------------------------------------------------------------------------------------------------- - - - - ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - | ElementID | 0 1 2 3 4 5 6 7 8 9 10 | | - | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | - PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 -5.56e-15 0 5.56e-15 0 0 | -2.73006234953E+05 | - 1 air | 4.097e+03 | 97.2 194 0 8e+03 4e-29 4e-29 0 0 0 0 0 | -1.04327434124E+05 | - 2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676806E+05 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 -5.56e-15 0 5.56e-15 0 0 | -1.21286734588E+06 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------- - - - Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+06 - -Elemental Abundances: Actual Target Type ElActive - O 2.000000000000E+03 2.000000000000E+03 0 1 - H 4.000000000000E+03 4.000000000000E+03 0 1 - C 0.000000000000E+00 0.000000000000E+00 0 1 - N 8.000000000000E+03 8.000000000000E+03 0 1 - Na 5.000000000000E+03 5.000000000000E+03 0 1 - Cl 5.000000000000E+03 5.000000000000E+03 0 1 - cn -5.561230390582E-15 0.000000000000E+00 2 1 - Fe 0.000000000000E+00 0.000000000000E+00 0 1 - E 5.561230390582E-15 0.000000000000E+00 1 0 - Si 0.000000000000E+00 0.000000000000E+00 0 1 - Ca 0.000000000000E+00 0.000000000000E+00 0 1 - - ---------------------------------------------------------------------------------------------- -Chemical Potentials of the Species: (dimensionless) - (RT = 2.47896e+06 J/kmol) - Name TMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) -------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | - N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | - H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) - OH 3.7473450E-04 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | - CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.3067997E+02 | 0.0000000E+00 | -5.1513E+02 | - Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) - H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | - H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | - OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) - NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465959E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | -------------------------------------------------------------------------------------------------------------------- - - -Counters: Iterations Time (seconds) - vcs_basopt: 3 2.00000E-02 - vcs_TP: 36 1.74000E+00 --------------------------------------------------------------------------------- --------------------------------------------------------------------------------- - -TCounters: Num_Calls Total_Its Total_Time (seconds) - vcs_basopt: 3 3 2.00000E-02 - vcs_TP: 1 36 1.74000E+00 - vcs_inest: 0 0.00000E+00 - vcs_TotalTime: 1.75000E+00 - - Results from vcs: - -Temperature = 298.15 Kelvin -Pressure = 101325 Pa - -------------------------------------------------------------- - Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol) -------------------------------------------------------------- -H2O(L) 1.903e+00 8.176e-01 -3.074e+08 -Cl- 2.123e-01 9.122e-02 -1.794e+08 -H+ 1.842e-09 7.913e-10 -3.762e+07 -Na+ 2.123e-01 9.122e-02 -2.532e+08 -OH- 1.842e-09 7.913e-10 -2.698e+08 -O2 8.947e-69 2.184e-69 -4.531e+08 -H2 1.874e-07 4.573e-08 -8.086e+07 -CO2 0.000e+00 0.000e+00 -1.000e+300 -H2O 9.718e-02 2.372e-02 -3.074e+08 -NaCl 4.000e-32 9.762e-33 -4.326e+08 -N2 4.000e+00 9.763e-01 -5.719e+07 -OH 3.747e-07 9.146e-08 -2.670e+08 -NaCl(S) 4.788e+00 1.000e+00 -4.326e+08 -------------------------------------------------------------- -Total time = 1.770000e+00 seconds -*************** NaCl_electrolyte ***************** -Moles: 2.32742 - - NaCl_electrolyte: - - temperature 298.15 K - pressure 101325 Pa - density 1216.41 kg/m^3 - mean mol. weight 20.0596 amu - potential 0 V - pH 6.59 - - 1 kg 1 kmol - ----------- ------------ - enthalpy -1.35106e+07 -2.71e+08 J - internal energy -1.35107e+07 -2.71e+08 J - entropy 3304.61 6.629e+04 J/K - Gibbs function -1.44958e+07 -2.908e+08 J - heat capacity c_p 3053.16 6.125e+04 J/K - heat capacity c_v - - X Molalities Chem.Pot. ChemPotSS ActCoeffMolal - (J/kmol) (J/kmol) - ------------- ------------ ------------ ------------ ------------ - H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303 - Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322 - H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537 - Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322 - OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262 - -*************** air ***************** -Moles: 4.09718 - - air: - - temperature 298.15 K - pressure 101325 Pa - density 1.13533 kg/m^3 - mean mol. weight 27.7763 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -206497 -5.736e+06 J - internal energy -295744 -8.215e+06 J - entropy 6929.48 1.925e+05 J/K - Gibbs function -2.27252e+06 -6.312e+07 J - heat capacity c_p 1052.34 2.923e+04 J/K - heat capacity c_v 753.001 2.092e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - O2 2.1836e-69 2.51554e-69 -182.771 - H2 4.57308e-08 3.31893e-09 -32.6177 - CO2 0 0 - H2O 0.0237184 0.0153834 -124.003 - NaCl 9.76193e-33 2.05395e-32 -174.517 - N2 0.976281 0.984617 -23.0692 - OH 9.14616e-08 5.60016e-08 -107.694 - -*************** NaCl(S) ***************** -Moles: 4.7877 - - NaCl(S): - - temperature 298.15 K - pressure 101325 Pa - density 2165 kg/m^3 - mean mol. weight 58.4425 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy -7.03462e+06 -4.111e+08 J - internal energy -7.03467e+06 -4.111e+08 J - entropy 1233.85 7.211e+04 J/K - Gibbs function -7.4025e+06 -4.326e+08 J - heat capacity c_p 864.119 5.05e+04 J/K - heat capacity c_v 864.119 5.05e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - NaCl(S) 1 1 -174.517 - -NUMBER OF SUCCESSES = 1 -NUMBER OF FAILURES = 0 diff --git a/test_problems/VPsilane_test/output_debug_blessed.txt b/test_problems/VPsilane_test/output_debug_blessed.txt deleted file mode 100644 index dfbc5a33c..000000000 --- a/test_problems/VPsilane_test/output_debug_blessed.txt +++ /dev/null @@ -1,419 +0,0 @@ - - -**** WARNING **** -For species SI2H6, discontinuity in s/R detected at Tmid = 1000 - Value computed using low-temperature polynomial: 49.5493. - Value computed using high-temperature polynomial: 49.7214. - - -**** WARNING **** -For species SI3H8, discontinuity in s/R detected at Tmid = 1000 - Value computed using low-temperature polynomial: 65.9731. - Value computed using high-temperature polynomial: 66.2781. - - -**** WARNING **** -For species SI2, discontinuity in s/R detected at Tmid = 1000 - Value computed using low-temperature polynomial: 32.8813. - Value computed using high-temperature polynomial: 32.9489. -setInitialMoles: Estimated Mole Fractions - Temperature = 1500 - Pressure = 100 - H2 0.99668 - H 9.8681e-23 - HE 0 - SIH4 9.8681e-23 - SI 9.7694e-07 - SIH 9.6727e-09 - SIH2 9.6727e-09 - SIH3 9.7704e-19 - H3SISIH 9.722e-19 - SI2H6 4.8847e-15 - H2SISIH2 4.7885e-07 - SI3H8 1.3125e-22 - SI2 9.6727e-05 - SI3 0.0032242 - Element_Name ElementGoal ElementMF - Si 0.0049261 0.0049261 - H 0.99507 0.99507 - He 0 4.9261e-33 -isp = 0, H2 -isp = 13, SI3 -isp = 2, HE -Pressure = 100 -Temperature = 1500 - id Name MF mu/RT - 0 H2 0.99668 -25.526 - 1 H 1e-20 -51.327 - 2 HE 1e-08 -42.537 - 3 SIH4 1e-20 -80.97 - 4 SI 9.7694e-07 -6.913 - 5 SIH 9.6727e-09 -19.865 - 6 SIH2 9.6727e-09 -32.567 - 7 SIH3 9.7704e-19 -63.745 - 8 H3SISIH 9.722e-19 -66.701 - 9 SI2H6 4.8847e-15 -77.664 - 10 H2SISIH2 4.7885e-07 -43.018 - 11 SI3H8 1e-20 -101.54 - 12 SI2 9.6727e-05 -0.076187 - 13 SI3 0.0032242 0.33867 - id CompSpecies ChemPot EstChemPot Diff - 0 H2 -25.526 -25.526 0 - 1 SI3 0.33867 0.33867 0 - 2 HE -42.537 -42.537 0 - id ElName Lambda_RT - 0 Si 0.11289 - 1 H -12.763 - 2 He -42.537 -estimateEP_Brinkley:: - -temp = 1500 -pres = 100 -Initial mole numbers and mu_SS: - Name MoleNum mu_SS actCoeff - H2 0.99668 -25.523 1 - H 1e-20 -5.2748 1 - HE 1e-08 -24.116 1 - SIH4 1e-20 -34.919 1 - SI 9.7694e-07 6.9258 1 - SIH 9.6727e-09 -1.4113 1 - SIH2 9.6727e-09 -14.113 1 - SIH3 9.7704e-19 -22.275 1 - H3SISIH 9.722e-19 -25.226 1 - SI2H6 4.8847e-15 -44.712 1 - H2SISIH2 4.7885e-07 -28.466 1 - SI3H8 1e-20 -55.486 1 - SI2 9.6727e-05 9.1674 1 - SI3 0.0032242 6.0757 1 -Initial n_t = 1.0017 -Comparison of Goal Element Abundance with Initial Guess: - eName eCurrent eGoal - Si 0.0098681 0.0049261 - H 1.9934 0.99507 - He 1e-08 0 -START ITERATION 0: - Species: Calculated_Moles Calculated_Mole_Fraction - H2: 0.99839 0.99497 - H: 0.00056051 0.00055859 - HE: 4.1247e-77 4.1106e-77 - SIH4: 1.1034e-07 1.0996e-07 - SI: 0.0011014 0.0010976 - SIH: 1.3173e-05 1.3128e-05 - SIH2: 1.2392e-05 1.235e-05 - SIH3: 1.244e-07 1.2397e-07 - H3SISIH: 7.6248e-12 7.5987e-12 - SI2H6: 1.8148e-14 1.8086e-14 - H2SISIH2: 1.9469e-10 1.9403e-10 - SI3H8: 7.9642e-21 7.9369e-21 - SI2: 0.00013105 0.0001306 - SI3: 0.0032298 0.0032187 -Total Molar Sum: 1.0034 -(iter 0) element moles bal: Goal Calculated - Si: 0.0049261 0.011079 - H: 0.99507 1.9974 - He: 0 4.1247e-77 - Lump Sum Elements Calculation: - Si 0 : 3 13 - H 0 : 0 7 - He 1 : -1 -1 - NOTE: Diagonalizing the analytical Jac row 2 -Matrix: - [ 0.030719 3.8774e-05 0 0.011079] = -0.0061525 - [ 3.8774e-05 3.9942 0 1.9974] = -1.0023 - [ 0 0 1 4.1247e-77] = -1 - [ 0.011079 1.9974 4.1247e-77 0] = -0.0017203 -(it 0) Convergence = 2.57446 -Row Summed Matrix: - [ 0.73427 0.0009268 0 0.26481] = -0.14706 - [ 6.4715e-06 0.66663 0 0.33336] = -0.16728 - [ 0 0 1 4.1247e-77] = -1 - [ 0.005516 0.99448 2.0537e-77 0] = -0.00085655 -Lump summing row 2, due to rank deficiency analysis -Row Summed, MODIFIED Matrix: - [ 0.73427 0.0009268 0 0.26481] = -0.14706 - [ 6.4715e-06 0.66663 0 0.33336] = -0.16728 - [ 0 0 1 4.1247e-77] = -1 - [ 0.005516 0.99448 2.0537e-77 0] = -0.00085655 -(it 0) OLD_SOLUTION NEW SOLUTION (undamped updated) - Si 0.11289 0.09304 -0.019849 - H -12.763 -12.764 -0.00075121 - He -200 -201 -1 - n_t 1.0017 0.60739 0.60634 -START ITERATION 1: - Species: Calculated_Moles Calculated_Mole_Fraction - H2: 0.60446 0.99517 - H: 0.00033961 0.00055912 - HE: 9.2007e-78 1.5148e-77 - SIH4: 6.5393e-08 1.0766e-07 - SI: 0.00065468 0.0010779 - SIH: 7.8247e-06 1.2883e-05 - SIH2: 7.3553e-06 1.211e-05 - SIH3: 7.3779e-08 1.2147e-07 - H3SISIH: 4.43e-12 7.2935e-12 - SI2H6: 1.0528e-14 1.7333e-14 - H2SISIH2: 1.1312e-10 1.8623e-10 - SI3H8: 4.5226e-21 7.446e-21 - SI2: 7.6368e-05 0.00012573 - SI3: 0.0018451 0.0030378 -Total Molar Sum: 0.60739 -(iter 1) element moles bal: Goal Calculated - Si: 0.0049261 0.0063582 - H: 0.99507 1.2093 - He: 0 9.2007e-78 - Lump Sum Elements Calculation: - Si 0 : 3 13 - H 0 : 0 7 - He 1 : -1 -1 - NOTE: Diagonalizing the analytical Jac row 2 -Matrix: - [ 0.017582 2.3019e-05 0 0.0063582] = -0.0014321 - [ 2.3019e-05 2.4182 0 1.2093] = -0.21421 - [ 0 0 1 9.2007e-78] = -1 - [ 0.0063582 1.2093 9.2007e-78 0] = -4.2829e-06 -(it 1) Convergence = 0.130851 -Row Summed Matrix: - [ 0.73371 0.00096062 0 0.26533] = -0.059761 - [ 6.3457e-06 0.66663 0 0.33336] = -0.05905 - [ 0 0 1 9.2007e-78] = -1 - [ 0.0052303 0.99477 7.5686e-78 0] = -3.5232e-06 -Lump summing row 2, due to rank deficiency analysis -Row Summed, MODIFIED Matrix: - [ 0.73371 0.00096062 0 0.26533] = -0.059761 - [ 6.3457e-06 0.66663 0 0.33336] = -0.05905 - [ 0 0 1 9.2007e-78] = -1 - [ 0.0052303 0.99477 7.5686e-78 0] = -3.5232e-06 -(it 1) OLD_SOLUTION NEW SOLUTION (undamped updated) - Si 0.09304 0.07571 -0.01733 - H -12.764 -12.764 8.7576e-05 - He -201 -202 -1 - n_t 0.60739 0.5087 0.83752 -START ITERATION 2: - Species: Calculated_Moles Calculated_Mole_Fraction - H2: 0.50633 0.99535 - H: 0.00028445 0.00055918 - HE: 2.8348e-78 5.5726e-78 - SIH4: 5.3846e-08 1.0585e-07 - SI: 0.00053889 0.0010593 - SIH: 6.4413e-06 1.2662e-05 - SIH2: 6.0555e-06 1.1904e-05 - SIH3: 6.0746e-08 1.1941e-07 - H3SISIH: 3.5851e-12 7.0475e-12 - SI2H6: 8.5214e-15 1.6751e-14 - H2SISIH2: 9.1541e-11 1.7995e-10 - SI3H8: 3.5984e-21 7.0737e-21 - SI2: 6.1781e-05 0.00012145 - SI3: 0.0014671 0.0028839 -Total Molar Sum: 0.5087 -(iter 2) element moles bal: Goal Calculated - Si: 0.0049261 0.0050762 - H: 0.99507 1.013 - He: 0 2.8348e-78 - Lump Sum Elements Calculation: - Si 0 : 3 13 - H 0 : 0 7 - He 1 : -1 -1 - NOTE: Diagonalizing the analytical Jac row 2 -Matrix: - [ 0.014002 1.8951e-05 0 0.0050762] = -0.00015012 - [ 1.8951e-05 2.0257 0 1.013] = -0.017899 - [ 0 0 1 2.8348e-78] = -1 - [ 0.0050762 1.013 2.8348e-78 0] = -2.1823e-06 -(it 2) Convergence = 0.00125221 -Row Summed Matrix: - [ 0.7332 0.00099232 0 0.26581] = -0.0078606 - [ 6.2365e-06 0.66663 0 0.33336] = -0.0058906 - [ 0 0 1 2.8348e-78] = -1 - [ 0.0049862 0.99501 2.7845e-78 0] = -2.1436e-06 -Lump summing row 2, due to rank deficiency analysis -Row Summed, MODIFIED Matrix: - [ 0.7332 0.00099232 0 0.26581] = -0.0078606 - [ 6.2365e-06 0.66663 0 0.33336] = -0.0058906 - [ 0 0 1 2.8348e-78] = -1 - [ 0.0049862 0.99501 2.7845e-78 0] = -2.1436e-06 -(it 2) OLD_SOLUTION NEW SOLUTION (undamped updated) - Si 0.07571 0.071409 -0.0043009 - H -12.764 -12.764 1.9399e-05 - He -202 -203 -1 - n_t 0.5087 0.49977 0.98245 -START ITERATION 3: - Species: Calculated_Moles Calculated_Mole_Fraction - H2: 0.49747 0.99539 - H: 0.00027946 0.00055919 - HE: 1.0246e-78 2.0501e-78 - SIH4: 5.2678e-08 1.054e-07 - SI: 0.00052715 0.0010548 - SIH: 6.3012e-06 1.2608e-05 - SIH2: 5.9239e-06 1.1853e-05 - SIH3: 5.9427e-08 1.1891e-07 - H3SISIH: 3.4923e-12 6.9877e-12 - SI2H6: 8.3011e-15 1.661e-14 - H2SISIH2: 8.9171e-11 1.7842e-10 - SI3H8: 3.4905e-21 6.9842e-21 - SI2: 6.0177e-05 0.00012041 - SI3: 0.0014228 0.002847 -Total Molar Sum: 0.49977 -(iter 3) element moles bal: Goal Calculated - Si: 0.0049261 0.0049283 - H: 0.99507 0.99523 - He: 0 1.0246e-78 - Lump Sum Elements Calculation: - Si 0 : 3 13 - H 0 : 0 7 - He 1 : -1 -1 - NOTE: Diagonalizing the analytical Jac row 2 -Matrix: - [ 0.013586 1.8539e-05 0 0.0049283] = -2.2162e-06 - [ 1.8539e-05 1.9902 0 0.99523] = -0.00015722 - [ 0 0 1 1.0246e-78] = -1 - [ 0.0049283 0.99523 1.0246e-78 0] = -1.2708e-07 -(it 3) Convergence = 2.27368e-07 -Row Summed Matrix: - [ 0.73307 0.0010003 0 0.26593] = -0.00011959 - [ 6.2097e-06 0.66663 0 0.33336] = -5.2661e-05 - [ 0 0 1 1.0246e-78] = -1 - [ 0.0049275 0.99507 1.0244e-78 0] = -1.2706e-07 -Lump summing row 2, due to rank deficiency analysis -Row Summed, MODIFIED Matrix: - [ 0.73307 0.0010003 0 0.26593] = -0.00011959 - [ 6.2097e-06 0.66663 0 0.33336] = -5.2661e-05 - [ 0 0 1 1.0246e-78] = -1 - [ 0.0049275 0.99507 1.0244e-78 0] = -1.2706e-07 -(it 3) OLD_SOLUTION NEW SOLUTION (undamped updated) - Si 0.071409 0.071304 -0.00010554 - H -12.764 -12.764 3.9494e-07 - He -203 -204 -1 - n_t 0.49977 0.49969 0.99984 -START ITERATION 4: - Species: Calculated_Moles Calculated_Mole_Fraction - H2: 0.49739 0.99539 - H: 0.00027942 0.00055919 - HE: 3.7685e-79 7.5418e-79 - SIH4: 5.2664e-08 1.0539e-07 - SI: 0.00052702 0.0010547 - SIH: 6.2996e-06 1.2607e-05 - SIH2: 5.9223e-06 1.1852e-05 - SIH3: 5.9411e-08 1.189e-07 - H3SISIH: 3.491e-12 6.9863e-12 - SI2H6: 8.2981e-15 1.6606e-14 - H2SISIH2: 8.9138e-11 1.7839e-10 - SI3H8: 3.4888e-21 6.982e-21 - SI2: 6.0155e-05 0.00012038 - SI3: 0.0014222 0.0028461 -Total Molar Sum: 0.49969 -(iter 4) element moles bal: Goal Calculated - Si: 0.0049261 0.0049261 - H: 0.99507 0.99507 - He: 0 3.7685e-79 - Lump Sum Elements Calculation: - Si 0 : 3 13 - H 0 : 0 7 - He 1 : -1 -1 - NOTE: Diagonalizing the analytical Jac row 2 -Matrix: - [ 0.013579 1.8534e-05 0 0.0049261] = -5.093e-10 - [ 1.8534e-05 1.9899 0 0.99507] = -1.2417e-08 - [ 0 0 1 3.7685e-79] = -1 - [ 0.0049261 0.99507 3.7685e-79 0] = -7.5797e-11 -(it 4) Convergence = 1.08589e-14 - ChemEquil::estimateEP_Brinkley() SUCCESS: equilibrium found at T = 1500, Pres = 100 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9261088E-03 -4.43440E-10 - 9.9507389E-01 9.9507389E-01 2.23360E-10 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9261088E-03 -4.43440E-10 - 9.9507389E-01 9.9507389E-01 2.23360E-10 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9261088E-03 -4.43440E-10 - 9.9507389E-01 9.9507389E-01 2.23360E-10 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9261089E-03 -5.39310E-10 - 9.9507389E-01 9.9507389E-01 2.71650E-10 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000000E+02 2.21980E-10 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9260963E-03 1.19833E-08 - 9.9507389E-01 9.9507390E-01 -6.03603E-09 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000025E+02 2.54193E-06 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9261088E-03 -4.43440E-10 - 9.9507389E-01 9.9507389E-01 2.23360E-10 - 0.0000000E+00 0.0000000E+00 1.00000E-04 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000000E+02 1.51690E-10 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9262942E-03 -1.84911E-07 - 9.9507389E-01 9.9507371E-01 9.31403E-08 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000011E+03 7.31322E-07 - YY(1): 1.0000000E+02 1.0000023E+02 2.27934E-06 -Jacobian matrix 1: - [ -0.013446 0.0097359 0 -0.25224 ]x_Si = - (-4.4344e-10) - [ 0.0098584 1.9914 0 3.1165 ]x_YY = - (1.5169e-10) - [ 0 0 1 0 ]x_He = - ( 0) - [ 0 0 0 1 ]x_XX = - ( 0) -Solution Unknowns: damp = 1 - X_new X_old Step - 0.071304 0.071304 -3.2916e-08 - -12.764 -12.764 8.6779e-11 - -1000 -1000 0 - 7.3132 7.3132 0 -Residual: ElFracGoal ElFracCurrent Resid - 4.9261084E-03 4.9261084E-03 0.00000E+00 - 9.9507389E-01 9.9507389E-01 0.00000E+00 - 0.0000000E+00 0.0000000E+00 0.00000E+00 - Goal Xvalue Resid - XX : 1.5000000E+03 1.5000000E+03 0.00000E+00 - YY(1): 1.0000000E+02 1.0000000E+02 0.00000E+00 - - silane: - - temperature 1500 K - pressure 100 Pa - density 1.8314e-05 kg/m^3 - mean mol. weight 2.28407 amu - - 1 kg 1 kmol - ----------- ------------ - enthalpy 1.70171e+07 3.887e+07 J - internal energy 1.15568e+07 2.64e+07 J - entropy 103868 2.372e+05 J/K - Gibbs function -1.38785e+08 -3.17e+08 J - heat capacity c_p 14161.9 3.235e+04 J/K - heat capacity c_v 10521.7 2.403e+04 J/K - - X Y Chem. Pot. / RT - ------------- ------------ ------------ - H2 0.995395 0.878516 -25.5277 - H 0.000559189 0.000246765 -12.7639 - HE 0 0 - SIH4 1.05394e-07 1.48198e-06 -50.9842 - SI 0.00105469 0.0129687 0.0713036 - SIH 1.2607e-05 0.000160581 -12.6926 - SIH2 1.1852e-05 0.000156195 -25.4564 - SIH3 1.18896e-07 1.61938e-06 -38.2203 - H3SISIH 6.98628e-12 1.84142e-10 -50.9129 - SI2H6 1.66065e-14 4.52364e-13 -76.4406 - H2SISIH2 1.78387e-10 4.70187e-09 -50.9129 - SI3H8 6.98199e-21 2.82205e-19 -101.897 - SI2 0.000120384 0.00296054 0.142607 - SI3 0.00284607 0.104988 0.213911 - diff --git a/test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml b/test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml deleted file mode 100644 index d711be8ff..000000000 --- a/test_problems/cathermo/HMW_graph_GvI/NaCl_Solid.xml +++ /dev/null @@ -1,39 +0,0 @@ - - - - - - - - - O H C Fe Ca N Na Cl - - NaCl(S) - - 2.165 - - - - - - - - - - - Na:1 Cl:1 - - - - 50.72389, 6.672267, -2.517167, - 10.15934, -0.200675, -427.2115, - 130.3973 - - - - 2.165 - - - - - diff --git a/test_problems/cathermo/HMW_test_1/output_blessed.txt b/test_problems/cathermo/HMW_test_1/output_blessed.txt deleted file mode 100644 index 0d2dff721..000000000 --- a/test_problems/cathermo/HMW_test_1/output_blessed.txt +++ /dev/null @@ -1,58 +0,0 @@ -Index Name MoleF MolalityCropped Charge - 0 H2O(L) 8.1992706e-01 5.5508435e+01 0.0 - 1 Cl- 9.0036447e-02 6.0953986e+00 -1.0 - 2 H+ 3.1947189e-11 2.1628000e-09 1.0 - 3 Na+ 9.0036468e-02 6.0954000e+00 1.0 - 4 OH- 2.0645728e-08 1.3977000e-06 -1.0 - - Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij - Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000 - Cl- Na+ 0.07650 0.26640 0.00000 0.00127 2.00000 0.00000 - Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000 - H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600 - H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 - Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000 - - Species Species Species psi - Cl- H+ Na+ -0.00400 - Cl- Na+ H+ -0.00400 - Cl- Na+ OH- -0.00600 - Cl- OH- Na+ -0.00600 - H+ Cl- Na+ -0.00400 - H+ Na+ Cl- -0.00400 - Na+ Cl- H+ -0.00400 - Na+ Cl- OH- -0.00600 - Na+ H+ Cl- -0.00400 - Na+ OH- Cl- -0.00600 - OH- Cl- Na+ -0.00600 - OH- Na+ Cl- -0.00600 -a1 = 3.04284e-10 -a2 = 3.04284e-10 - Name Activity ActCoeffMolal MoleFract Molality - H2O(L) 0.7546 0.9204 0.8198 55.5084 - Cl- 6.0958 0.9994 0.0901 6.0997 - H+ 0.0000 4.6240 0.0000 0.0000 - Na+ 6.0958 0.9994 0.0901 6.0997 - OH- 0.0000 0.5437 0.0000 0.0000 - Species Standard chemical potentials (kJ/gmol) ------------------------------------------------------------- - H2O(L) -306.685728 - Cl- -131.066416 - H+ 0 - Na+ -311.16189 - OH- -226.88157 ------------------------------------------------------------- - Some DeltaSS values: Delta(mu_0) - NaCl(S): Na+ + Cl- -> NaCl(S): 9.597906 kJ/gmol - : 3.871747 (dimensionless) - : 1.681478 (dimensionless/ln10) - G0(NaCl(S)) = -432.6304 (fixed) - G0(Na+) = -311.1619 - G0(Cl-) = -131.0664 - OH-: H2O(L) - H+ -> OH-: 79.80416 kJ/gmol - : 32.1926 (dimensionless) - : 13.98107 (dimensionless/ln10) - G0(OH-) = -226.8816 - G0(H+) = 0 - G0(H2O(L)) = -306.6857 ------------------------------------------------------------- diff --git a/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt b/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt index 59abf1faa..0d2dff721 100644 --- a/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt +++ b/test_problems/cathermo/HMW_test_1/output_noD_blessed.txt @@ -29,11 +29,11 @@ Index Name MoleF MolalityCropped Charge a1 = 3.04284e-10 a2 = 3.04284e-10 Name Activity ActCoeffMolal MoleFract Molality - H2O(L) 0.754581 0.92042 0.819823 55.5084 - Cl- 6.09579 0.999359 0.0900885 6.0997 - H+ 1.00009e-08 4.62404 3.19431e-11 2.1628e-09 - Na+ 6.09579 0.999359 0.0900885 6.0997 - OH- 7.5986e-07 0.54365 2.06431e-08 1.3977e-06 + H2O(L) 0.7546 0.9204 0.8198 55.5084 + Cl- 6.0958 0.9994 0.0901 6.0997 + H+ 0.0000 4.6240 0.0000 0.0000 + Na+ 6.0958 0.9994 0.0901 6.0997 + OH- 0.0000 0.5437 0.0000 0.0000 Species Standard chemical potentials (kJ/gmol) ------------------------------------------------------------ H2O(L) -306.685728 diff --git a/test_problems/cathermo/HMW_test_3/output_blessed.txt b/test_problems/cathermo/HMW_test_3/output_blessed.txt deleted file mode 100644 index 4e19d7b6a..000000000 --- a/test_problems/cathermo/HMW_test_3/output_blessed.txt +++ /dev/null @@ -1,53 +0,0 @@ -a1 = 0.0000 -a2 = 0.0000 - Temperature = 423.1500 K -Index Name MoleF MolalityCropped Charge - 0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0 - 1 Cl- 9.0088519e-02 6.0996986e+00 -1.0 - 2 H+ 3.1943127e-11 2.1628000e-09 1.0 - 3 Na+ 9.0088540e-02 6.0997000e+00 1.0 - 4 OH- 2.0643106e-08 1.3977000e-06 -1.0 - - Species Species beta0MX beta1MX beta2MX CphiMX alphaMX thetaij - Cl- H+ 0.17750 0.29450 0.00000 0.00080 2.00000 0.00000 - Cl- Na+ 0.10037 0.37071 0.00000 -0.00457 2.00000 0.00000 - Cl- OH- 0.00000 0.00000 0.00000 0.00000 2.00000 -0.05000 - H+ Na+ 0.00000 0.00000 0.00000 0.00000 2.00000 0.03600 - H+ OH- 0.00000 0.00000 0.00000 0.00000 2.00000 0.00000 - Na+ OH- 0.08640 0.25300 0.00000 0.00440 2.00000 0.00000 - - Species Species Species psi - Cl- H+ Na+ -0.00400 - Cl- Na+ H+ -0.00400 - Cl- Na+ OH- -0.00600 - Cl- OH- Na+ -0.00600 - H+ Cl- Na+ -0.00400 - H+ Na+ Cl- -0.00400 - Na+ Cl- H+ -0.00400 - Na+ Cl- OH- -0.00600 - Na+ H+ Cl- -0.00400 - Na+ OH- Cl- -0.00600 - OH- Cl- Na+ -0.00600 - OH- Na+ Cl- -0.00600 - Name Activity ActCoeffMolal MoleFract Molality - H2O(L) 0.7658 0.9341 0.8198 55.5084 - Cl- 6.2164 1.0191 0.0901 6.0997 - H+ 0.0000 3.9637 0.0000 0.0000 - Na+ 6.2164 1.0191 0.0901 6.0997 - OH- 0.0000 0.4660 0.0000 0.0000 - Species Standard chemical potentials (kJ/gmol) ------------------------------------------------------------- - H2O(L) -317.175788 - Cl- -186.016281 - H+ 0 - Na+ -441.617151 - OH- -322.002134 ------------------------------------------------------------- - Some DeltaSS values: Delta(mu_0) - NaCl(S): Na+ + Cl- -> NaCl(S): 195 kJ/gmol - : 78.663 (dimensionless) - : 34.163 (dimensionless/ln10) - OH-: H2O(L) - H+ -> OH-: -4.8263 kJ/gmol - : -1.9469 (dimensionless) - : -0.84554 (dimensionless/ln10) ------------------------------------------------------------- diff --git a/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt b/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt index e1a494754..4e19d7b6a 100644 --- a/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt +++ b/test_problems/cathermo/HMW_test_3/output_noD_blessed.txt @@ -1,6 +1,6 @@ -a1 = 3.04284e-10 -a2 = 3.04284e-10 - Temperature = 423.15 K +a1 = 0.0000 +a2 = 0.0000 + Temperature = 423.1500 K Index Name MoleF MolalityCropped Charge 0 H2O(L) 8.1982292e-01 5.5508435e+01 0.0 1 Cl- 9.0088519e-02 6.0996986e+00 -1.0 @@ -30,11 +30,11 @@ Index Name MoleF MolalityCropped Charge OH- Cl- Na+ -0.00600 OH- Na+ Cl- -0.00600 Name Activity ActCoeffMolal MoleFract Molality - H2O(L) 0.765816 0.934123 0.819823 55.5084 - Cl- 6.2164 1.01913 0.0900885 6.0997 - H+ 8.57276e-09 3.96373 3.19431e-11 2.1628e-09 - Na+ 6.21641 1.01913 0.0900885 6.0997 - OH- 6.51352e-07 0.466017 2.06431e-08 1.3977e-06 + H2O(L) 0.7658 0.9341 0.8198 55.5084 + Cl- 6.2164 1.0191 0.0901 6.0997 + H+ 0.0000 3.9637 0.0000 0.0000 + Na+ 6.2164 1.0191 0.0901 6.0997 + OH- 0.0000 0.4660 0.0000 0.0000 Species Standard chemical potentials (kJ/gmol) ------------------------------------------------------------ H2O(L) -317.175788 @@ -44,10 +44,10 @@ Index Name MoleF MolalityCropped Charge OH- -322.002134 ------------------------------------------------------------ Some DeltaSS values: Delta(mu_0) - NaCl(S): Na+ + Cl- -> NaCl(S): 195.003 kJ/gmol - : 78.66325 (dimensionless) - : 34.16301 (dimensionless/ln10) - OH-: H2O(L) - H+ -> OH-: -4.826346 kJ/gmol - : -1.946924 (dimensionless) - : -0.8455383 (dimensionless/ln10) + NaCl(S): Na+ + Cl- -> NaCl(S): 195 kJ/gmol + : 78.663 (dimensionless) + : 34.163 (dimensionless/ln10) + OH-: H2O(L) - H+ -> OH-: -4.8263 kJ/gmol + : -1.9469 (dimensionless) + : -0.84554 (dimensionless/ln10) ------------------------------------------------------------ diff --git a/test_problems/cxx_ex/silane.inp b/test_problems/cxx_ex/silane.inp deleted file mode 100644 index efe972bd8..000000000 --- a/test_problems/cxx_ex/silane.inp +++ /dev/null @@ -1,108 +0,0 @@ -ELEMENTS -SI H HE -END -SPECIES -H2 H HE SIH4 SI SIH SIH2 SIH3 -H3SISIH -SI2H6 H2SISIH2 -SI3H8 -SI2 SI3 -END -THERMO ALL - 300.000 1000.000 5000.000 -HE 120186HE 1 G 0300.00 5000.00 1000.00 1 - 0.02500000E+02 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.00000000E+00 2 --0.07453750E+04 0.09153489E+01 0.02500000E+02 0.00000000E+00 0.00000000E+00 3 - 0.00000000E+00 0.00000000E+00-0.07453750E+04 0.09153488E+01 4 -SIH 121986SI 1H 1 G 0300.00 2000.00 1000.00 1 - 0.03110430E+02 0.01094946E-01 0.02898629E-06-0.02745104E-08 0.07051799E-12 2 - 0.04516898E+06 0.04193487E+02 0.03836010E+02-0.02702657E-01 0.06849070E-04 3 --0.05424184E-07 0.01472131E-10 0.04507593E+06 0.09350778E+01 4 -SIH2 42489SI 1H 2 G 0300.00 3000.00 1000.00 1 - 0.04142390E+02 0.02150191E-01-0.02190730E-05-0.02073725E-08 0.04741018E-12 2 - 0.03110484E+06 0.02930745E+01 0.03475092E+02 0.02139338E-01 0.07672306E-05 3 - 0.05217668E-08-0.09898824E-11 0.03147397E+06 0.04436585E+02 4 -SIH3 42489SI 1H 3 G 0300.00 3000.00 1000.00 1 - 0.05015906E+02 0.03732750E-01-0.03609053E-05-0.03729193E-08 0.08468490E-12 2 - 0.02190233E+06-0.04291368E+02 0.02946733E+02 0.06466764E-01 0.05991653E-05 3 --0.02218413E-07 0.03052670E-11 0.02270173E+06 0.07347948E+02 4 -H3SISIH 111191H 4SI 2 G 0300.00 4000.00 1500.00 1 - 0.01127202E+03 0.02538145E-01-0.02998472E-05-0.09465367E-09 0.01855053E-12 2 - 0.03297169E+06-0.03264598E+03 0.03698707E+02 0.01870180E+00-0.01430704E-03 3 - 0.06005836E-07-0.01116293E-10 0.03590825E+06 0.08825191E+02 4 -H2SISIH2 42489SI 2H 4 G 0300.00 3000.00 1000.00 1 - 0.08986817E+02 0.05405047E-01-0.05214022E-05-0.05313742E-08 0.01188727E-11 2 - 0.02832748E+06-0.02004478E+03 0.05133186E+02 0.01252855E+00-0.04620421E-05 3 --0.06606075E-07 0.02864345E-10 0.02956915E+06 0.07605133E+01 4 -SIH4 90784SI 1H 4 0 0G 300.000 2000.000 1 - 0.79359380E+00 0.17671899E-01-0.11398009E-04 0.35992604E-08-0.45241571E-12 2 - 0.31982127E+04 0.15242257E+02 0.14516404E+01 0.13987363E-01-0.42345639E-05 3 --0.23606142E-08 0.13712089E-11 0.31134105E+04 0.12321855E+02 4 -SI2H6 90784SI 2H 6 0 0G 300.000 2000.000 1 - 0.34074936E+01 0.27206479E-01-0.17713204E-04 0.56391177E-08 -.71378682E-12 2 - 0.75321842E+04 0.61321754E+01 0.67347983E+00 0.40931531E-01 -.44841255E-04 3 - 0.29952232E-07-0.89010854E-11 0.79327875E+04 0.18627403E+02 4 -SI2 90784SI 2 0 0 0G 300.000 2000.000 1 - 0.41446779E+01 0.65234677E-03-0.50108520E-06 0.18062843E-09 -.25161111E-13 2 - 0.69694707E+05 0.38627366E+01 0.29671976E+01 0.63119558E-02 -.10970790E-04 3 - 0.89278680E-08-0.27873689E-11 0.69870738E+05 0.92789503E+01 4 -SI3H8 90784SI 3H 8 0 0G 300.000 2000.000 1 - 0.60933341E+01 0.36580112E-01-0.23892361E-04 0.76271932E-08 -.96769384E-12 2 - 0.11297205E+05-0.27475654E+01 0.77196846E+00 0.63442740E-01 -.76726109E-04 3 - 0.54543715E-07-0.16611729E-10 0.12071263E+05 0.21532507E+02 4 -SI J 3/67SI 1 0 0 0G 300.000 5000.000 1 - 0.26506014E+01-0.35763852E-03 0.29592293E-06-0.72804829E-10 0.57963329E-14 2 - 0.53437054E+05 0.52204057E+01 0.31793537E+01-0.27646992E-02 0.44784038E-05 3 --0.32833177E-08 0.91213631E-12 0.53339032E+05 0.27273204E+01 4 -SI3 J 3/67SI 3 0 0 0G 300.000 5000.000 1 - 0.74213360E+01-0.11709948E-03 0.89820775E-07 0.71935964E-11-0.25670837E-14 2 - 0.74146699E+05-0.10365274E+02 0.45979129E+01 0.10715274E-01-0.16100422E-04 3 - 0.10969207E-07-0.27832875E-11 0.74766324E+05 0.34421671E+01 4 -H L 7/88H 1 00 00 00G 200.000 3500.000 1000.000 1 - 2.50000001E+00-2.30842973E-11 1.61561948E-14-4.73515235E-18 4.98197357E-22 2 - 2.54736599E+04-4.46682914E-01 2.50000000E+00 7.05332819E-13-1.99591964E-15 3 - 2.30081632E-18-9.27732332E-22 2.54736599E+04-4.46682853E-01 4 -H2 TPIS78H 2 00 00 00G 200.000 3500.000 1000.000 1 - 3.33727920E+00-4.94024731E-05 4.99456778E-07-1.79566394E-10 2.00255376E-14 2 --9.50158922E+02-3.20502331E+00 2.34433112E+00 7.98052075E-03-1.94781510E-05 3 - 2.01572094E-08-7.37611761E-12-9.17935173E+02 6.83010238E-01 4 -END -REACTIONS -SIH4 + H = SIH3 + H2 7.8e14 0.0 2260. ! Roth -SIH4 + M = SIH3 + H + M 3.91e15 0.0 89356. ! 94TAK/MOM tst calc -SIH3 + H = SIH2 + H2 7.8e14 0.0 2260. ! assume same as SIH4 -SI + SI + M = SI2 + M 2.47e16 0.0 1178.0 ! 90MAR/RAF -SIH4 + SIH2 = H3SISIH + H2 1.3E13 0.0 0.0 ! R8 -SIH + H2 = SIH2 + H 4.8E14 0.0 23.64 ! R11 -SIH + SIH4 = H3SISIH + H 1.6E14 0.0 0.0 ! R12 -SI + H2 = SIH + H 1.5E15 0.0 31.8 ! R13 -! -SIH4(+M)=SIH2+H2(+M) 0.3119E+10 1.669 54710. ! R1 - LOW / 0.5214E30 -3.545 57550./ - TROE / -0.4984 888.3 209.4 2760./ - SIH4/4./ SI2H6/4./ ! HF(SiH2)=64.3, anh_inc.16b, beta(Ar,300) = 0.25 fit from 300 to 1200K - -H3SISIH(+M)=H2SISIH2(+M) 0.254E+14 -0.2239 5381.000 ! A6 - LOW / 0.1099E34 -5.765 9152. / - TROE / -0.4202 214.5 103. 136.3 / - SIH4/4./ SI2H6/4./ -! -! RRKM fits 3/18/93 by MEC -SI3H8(+M)=SIH4+H3SISIH(+M) 3.73E+12 0.992 50850.000 - LOW / 4.36E76 -17.26 59303. / - TROE / 0.4157 365.3 3102. 9.724 / - SIH4/4./ SI2H6/4./ -SI3H8(+M)=SIH2+SI2H6(+M) 6.97E+12 0.9691 52677.000 - LOW / 1.73E69 -15.07 60491. / - TROE / -3.47E-5 442.0 2412. 128.3 / - SIH4/4./ SI2H6/4./ -SI2H6(+M)=H2+H3SISIH(+M) 9.086E+9 1.834 54197.000 - LOW / 1.945E44 -7.772 59023. / - TROE / -0.1224 793.3 2400. 11.39 / - SIH4/4./ SI2H6/4./ - -SI2H6(+M)=SIH4+SIH2(+M) 1.81E+10 1.747 50203.000 ! A3 - LOW / 5.09E53 -10.37 56034. / - TROE / 4.375E-5 438.5 2726. 438.2 / - SIH4/4./ SI2H6/4./ -END diff --git a/test_problems/diamondSurf/run_diamond.py b/test_problems/diamondSurf/run_diamond.py deleted file mode 100644 index 02c155034..000000000 --- a/test_problems/diamondSurf/run_diamond.py +++ /dev/null @@ -1,25 +0,0 @@ -from Cantera import * -# import the bulk phases -g, dbulk = importPhases('diamond.cti', ['gas','diamond']) - -# import the interface -d = importInterface('diamond.cti', 'diamond_100', phases = [g, dbulk]) - -mw = dbulk.molarMasses()[0] #mol. wt. of carbin - -t = g.temperature() -p = g.pressure() -x = g.moleFractions() -ih = g.speciesIndex('H') - -f = open('d.csv', 'w') -for n in range (20): - x[ih] /= 1.4 - g.setState_TPX(t, p, x) - # integrate the coverage equations to steady state - d.advanceCoverages(100.0) - cdot = d.netProductionRates(phase = dbulk) [0] #net rate of C(d production /m^2 - mdot = mw * cdot - linear_rate = mdot/dbulk.density() - writeCSV(f, [x[ih], rate]+list(d.coverages())) -f.close() diff --git a/test_problems/diamondSurf/tdia_a.py b/test_problems/diamondSurf/tdia_a.py deleted file mode 100644 index 13a9cb42f..000000000 --- a/test_problems/diamondSurf/tdia_a.py +++ /dev/null @@ -1,28 +0,0 @@ -from Cantera import * -import math - -g, dbulk = importPhases('diamond.cti',['gas','diamond']) - -d = importInterface('diamond.cti','diamond_100',phases = [g, dbulk]) -ns = d.nSpecies() -mw = dbulk.molarMasses()[0] - -t = 1200.0 -x = g.moleFractions() -p = 20.0*OneAtm/760.0 -g.setState_TPX(t, p, x) -ih = g.speciesIndex('H') - -xh0 = x[ih] -f = open('d.csv','w') -#writeCSV(f, ['H mole Fraction', 'Rate']+d.speciesNames()) -for n in range(20): - x[ih] /= 1.4 - g.setState_TPX(t, p, x) - d.advanceCoverages(10.0) - cdot = d.netProductionRates(phase = dbulk)[0] - mdot = mw*cdot - rate = mdot/dbulk.density() - print x[ih], rate*1.0e6*3600.0 - writeCSV(f,[x[ih],rate]+list(d.coverages())) -f.close() diff --git a/test_problems/surfSolverTest/haca2.xml b/test_problems/surfSolverTest/haca2.xml deleted file mode 100644 index 87ef7f17e..000000000 --- a/test_problems/surfSolverTest/haca2.xml +++ /dev/null @@ -1,203 +0,0 @@ - - - - - - - O H C N Ar - H N2 CH3 CH4 C2H2 H2 OH H2O CO O2 - - 1400.0 - 101325.0 - H:0.01, N2:0.8899, H2:0.04, CH4:0.01 C2H2:0.01 OH:0.0001 H2O:0.04 O2:0.001 - - - - - - - - - O H C N Ar - CB-CB3 - - 3.52 - - - - - - - - O H C N Ar - Csoot-* Csoot-H - - - 1000.0 - Csoot-*:0.1, Csoot-H:0.9 - - - 3.8000000000000001e-09 - - - - gas soot - - - - - - - - C:1 - - - 1000.0 - 9.2200000000000006 - -3.02 - 5.9500000000000002 - - - - - - - H:0 C:1 - - - 1000.0 - 51.700000000000003 - 19.5 - 8.4100000000000001 - - - - - - - H:1 C:1 - - - 1000.0 - 11.4 - 21.0 - 8.4100000000000001 - - - - - - - - - Csoot-H + H =] Csoot-* + H2 - - - 4.170000E+10 - 0.0 - 13.000000 - - - Csoot-H:1.0 H:1 - H2:1 Csoot-*:1.0 - - - - - Csoot-* + H2 =] Csoot-H + H - - - 3.900000E+09 - 0.0 - 11.000000 - - - H2:1 Csoot-*:1.0 - Csoot-H:1.0 H:1 - - - - - Csoot-H + OH =] Csoot-* + H2O - - - 1.000000E+07 - 0.73399999999999999 - 1.430000 - - - Csoot-H:1.0 OH:1 - Csoot-*:1.0 H2O:1 - - - - - Csoot-* + H2O =] Csoot-H + OH - - - 3.680000E+05 - 1.139 - 17.100000 - - - Csoot-*:1.0 H2O:1 - Csoot-H:1.0 OH:1 - - - - - Csoot-* + H =] Csoot-H - - - 2.000000E+10 - 0.0 - 0.000000 - - - H:1 Csoot-*:1.0 - Csoot-H:1.0 - - - - - Csoot-* + C2H2 =] Csoot-H + H + 2 CB-CB3 - - - 8.000000E+04 - 1.5600000000000001 - 3.800000 - - - Csoot-*:1.0 C2H2:1 - Csoot-H:1.0 H:1 CB-CB3:2.0 - - - - - Csoot-* + O2 + 2 CB-CB3 =] Csoot-* + 2 CO - - - 2.200000E+09 - 0.0 - 7.500000 - - - CB-CB3:2.0 Csoot-*:1.0 O2:1 - Csoot-*:1.0 CO:2.0 - - - - - OH + Csoot-H + CB-CB3 =] Csoot-* + CO + H2 - - - 1.300000E-01 - 0.0 - 0.000000 - - - Csoot-H:1 CB-CB3:1 OH:1.0 - H2:1 Csoot-*:1.0 CO:1 - - - diff --git a/test_problems/surfSolverTest/runtest2 b/test_problems/surfSolverTest/runtest2 deleted file mode 100755 index 304d2cd0c..000000000 --- a/test_problems/surfSolverTest/runtest2 +++ /dev/null @@ -1,51 +0,0 @@ -#!/bin/sh -# -# - -temp_success="1" -/bin/rm -f output2.txt diff_2test.txt results2.txt -tname="surfaceSolver" - -################################################################# -# -################################################################# -CANTERA_DATA=${CANTERA_DATA:=../../data/inputs}; export CANTERA_DATA - -CANTERA_BIN=${CANTERA_BIN:=../../bin} -./surfaceSolver2 haca2.xml > output2.txt -retnStat=$? -if [ $retnStat != "0" ] -then - temp_success="0" - echo "surfaceSolver ($tname test) returned with bad status, $retnStat, check output" -fi -diff results2.txt results2_blessed.txt > diff_2csv.txt -retnStat_csv=$? - -diff -w output2.txt surfaceSolver2_blessed.out > diff_2out.txt -retnStat_txt=$? - -if test $retnStat_csv = "0" -then - echo "Successful test comparison on "`pwd` - if [ $retnStat_txt != "0" ] - then - echo " But, text output files have differences. See diff_2out.txt" - return 1 - fi -else - echo "Unsuccessful test comparison on "`pwd` " test" - if test $retnStat_csv != "0" - then - echo " results files are different - see diff_2csv.txt" - return 1 - fi - if test $retnStat_txt != "0" - then - echo " And, text output files have differences. See diff_2out.txt" - return 1 - fi -fi - -return 0 - diff --git a/test_problems/surfSolverTest/surfaceSolver2_blessed3.out b/test_problems/surfSolverTest/surfaceSolver2_blessed3.out deleted file mode 100644 index 717426d68..000000000 --- a/test_problems/surfSolverTest/surfaceSolver2_blessed3.out +++ /dev/null @@ -1,1000 +0,0 @@ -Number of species = 10 -Number of species in bulk phase named soot = 1 -Number of species in surface phase, soot_interface = 2 -Number of reactions = 8 -Number of species in 2nd surface phase, soot_interface = 2 -Number of reactions = 8 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called with Initialization turned on - Time scale input = 1.000e+00 - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -7.124e-03 9.990e-03 - gas:N2 0.000e+00 8.890e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -5.457e-04 9.990e-03 - gas:H2 1.094e-03 3.996e-02 - gas:OH -6.584e-05 9.990e-05 - gas:H2O 3.226e-05 3.996e-02 - gas:CO 4.339e-05 0.000e+00 - gas:O2 -4.906e-06 9.990e-04 - soot:CB-CB3 1.048e-03 1.000e+00 - soot_interface:Csoot-* -6.029e-03 1.000e-01 0 - soot_interface:Csoot-H 6.029e-03 9.000e-01 1 -=========================================================================================== - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -7.124e-03 9.990e-03 - gas:N2 0.000e+00 8.890e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -5.457e-04 9.990e-03 - gas:H2 1.094e-03 3.996e-02 - gas:OH -6.584e-05 9.990e-05 - gas:H2O 3.226e-05 3.996e-02 - gas:CO 4.339e-05 0.000e+00 - gas:O2 -4.906e-06 9.990e-04 - soot:CB-CB3 1.048e-03 1.000e+00 - soot_interface:Csoot-* -6.029e-03 1.000e-01 2 - soot_interface:Csoot-H 6.029e-03 9.000e-01 3 -=========================================================================================== -calc_t: spec=0(Csoot-*) sf=1.000000e-01 pr=-6.028568e-03 dt=6.303322e-07 - -===============================Iteration 1 ================================= - Transient step with: Real Time_n-1 = 0.0000e+00 sec, Time_n = 6.3033e-07 sec - Delta t = 6.3033e-07 sec - Printout of residual and jacobian - Residual: weighted norm = 2.9368e+05 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 6.029e-03 4.153e+05 1.452e-08 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - 2: soot_interface:Csoot-* : 6.029e-03 4.153e+05 1.452e-08 - 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 3.4963e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 3.4963e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 3.1954e+05 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -2.708e-03 5.509e-02 2.093e-09 3.800e-09 3.800e-15 Tctrl - Csoot-H 2.708e-03 9.449e-01 3.591e-08 3.420e-08 3.420e-14 - Csoot-* -2.708e-03 5.509e-02 2.093e-09 3.800e-09 3.800e-15 - Csoot-H 2.708e-03 9.449e-01 3.591e-08 3.420e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 1.500000e+00 -calc_t: spec=0(Csoot-*) sf=5.508663e-02 pr=-2.707633e-03 dt=1.159662e-06 - -===============================Iteration 2 ================================= - Transient step with: Real Time_n-1 = 6.3033e-07 sec, Time_n = 1.7900e-06 sec - Delta t = 1.1597e-06 sec - Printout of residual and jacobian - Residual: weighted norm = 1.3190e+05 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 2.708e-03 1.865e+05 1.452e-08 - 1: soot_interface:Csoot-H : 1.321e-17 3.476e-04 3.800e-14 - 2: soot_interface:Csoot-* : 2.708e-03 1.865e+05 1.452e-08 - 3: soot_interface:Csoot-H : 1.321e-17 3.476e-04 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.7722e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e-00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.7722e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e-00 -1.0000e-00 - - Weighted norm of update = 1.8053e+05 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -8.315e-04 2.971e-02 1.129e-09 2.093e-09 3.800e-15 Tctrl - Csoot-H 8.315e-04 9.703e-01 3.687e-08 3.591e-08 3.420e-14 - Csoot-* -8.315e-04 2.971e-02 1.129e-09 2.093e-09 3.800e-15 - Csoot-H 8.315e-04 9.703e-01 3.687e-08 3.591e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 2.250000e+00 -calc_t: spec=0(Csoot-*) sf=2.971266e-02 pr=-8.314589e-04 dt=3.055391e-06 - -===============================Iteration 3 ================================= - Transient step with: Real Time_n-1 = 1.7900e-06 sec, Time_n = 4.8454e-06 sec - Delta t = 3.0554e-06 sec - Printout of residual and jacobian - Residual: weighted norm = 4.0505e+04 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 8.315e-04 5.728e+04 1.452e-08 - 1: soot_interface:Csoot-H : 1.823e-17 4.797e-04 3.800e-14 - 2: soot_interface:Csoot-* : 8.315e-04 5.728e+04 1.452e-08 - 3: soot_interface:Csoot-H : 1.823e-17 4.797e-04 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.2372e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.2372e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 6.8484e+04 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -1.197e-04 2.009e-02 7.633e-10 1.129e-09 3.800e-15 Tctrl - Csoot-H 1.197e-04 9.799e-01 3.724e-08 3.687e-08 3.420e-14 - Csoot-* -1.197e-04 2.009e-02 7.633e-10 1.129e-09 3.800e-15 - Csoot-H 1.197e-04 9.799e-01 3.724e-08 3.687e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 3.375000e+00 -calc_t: spec=0(Csoot-*) sf=2.008683e-02 pr=-1.197167e-04 dt=2.151860e-05 - -===============================Iteration 4 ================================= - Transient step with: Real Time_n-1 = 4.8454e-06 sec, Time_n = 2.6364e-05 sec - Delta t = 2.1519e-05 sec - Printout of residual and jacobian - Residual: weighted norm = 5.8320e+03 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 1.197e-04 8.248e+03 1.452e-08 - 1: soot_interface:Csoot-H : 2.316e-18 6.094e-05 3.800e-14 - 2: soot_interface:Csoot-* : 1.197e-04 8.248e+03 1.452e-08 - 3: soot_interface:Csoot-H : 2.316e-18 6.094e-05 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9563e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 1.9563e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 1.1250e+04 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -2.792e-06 1.851e-02 7.032e-10 7.633e-10 3.800e-15 Tctrl - Csoot-H 2.792e-06 9.815e-01 3.730e-08 3.724e-08 3.420e-14 - Csoot-* -2.792e-06 1.851e-02 7.032e-10 7.633e-10 3.800e-15 - Csoot-H 2.792e-06 9.815e-01 3.730e-08 3.724e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 5.062500e+00 -calc_t: spec=0(Csoot-*) sf=1.850551e-02 pr=-2.792476e-06 dt=1.274853e-03 - -===============================Iteration 5 ================================= - Transient step with: Real Time_n-1 = 2.6364e-05 sec, Time_n = 1.3012e-03 sec - Delta t = 1.2749e-03 sec - Printout of residual and jacobian - Residual: weighted norm = 7.3573e+02 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 2.792e-06 1.040e+03 2.684e-09 - 1: soot_interface:Csoot-H : -1.436e-18 -3.778e-05 3.800e-14 - 2: soot_interface:Csoot-* : 2.792e-06 1.040e+03 2.684e-09 - 3: soot_interface:Csoot-H : -1.436e-18 -3.778e-05 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9107e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 1.9107e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 1.4427e+03 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -1.125e-09 1.847e-02 7.018e-10 7.032e-10 7.032e-16 Tctrl - Csoot-H 1.125e-09 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - Csoot-* -1.125e-09 1.847e-02 7.018e-10 7.032e-10 7.032e-16 - Csoot-H 1.125e-09 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 7.593750e+00 -calc_t: spec=0(Csoot-*) sf=1.846776e-02 pr=-1.125263e-09 dt=4.735873e+00 - -===============================Iteration 6 ================================= - Transient step with: Real Time_n-1 = 1.3012e-03 sec, Time_n = 4.7372e+00 sec - Delta t = 4.7359e+00 sec - Printout of residual and jacobian - Residual: weighted norm = 2.9647e-01 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 1.125e-09 4.193e-01 2.684e-09 - 1: soot_interface:Csoot-H : -5.334e-20 -1.404e-06 3.800e-14 - 2: soot_interface:Csoot-* : 1.125e-09 4.193e-01 2.684e-09 - 3: soot_interface:Csoot-H : -5.334e-20 -1.404e-06 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9099e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 1.9099e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 5.8161e-01 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -1.204e-16 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl - Csoot-H 1.206e-16 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - Csoot-* -1.204e-16 1.847e-02 7.018e-10 7.018e-10 7.032e-16 - Csoot-H 1.206e-16 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- - Switching to steady solve. - -===============================Iteration 7 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 3.1736e-08 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 1.204e-16 4.488e-08 2.684e-09 - 1: soot_interface:Csoot-H : 2.647e-23 6.966e-10 3.800e-14 - 2: soot_interface:Csoot-* : 1.204e-16 4.488e-08 2.684e-09 - 3: soot_interface:Csoot-H : 2.647e-23 6.966e-10 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9099e+06 -3.5935e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 1.9099e+06 -3.5935e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 6.1771e-08 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl - Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.018e-10 7.032e-16 - Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 6.1771e-08 - Weighted norm of residual update = 2.1591e-11 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.032e-16 8.195e-20 3.053e-11 2.684e-09 Tctrl -Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14 -Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.032e-16 8.195e-20 3.053e-11 2.684e-09 -Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -2.366e-03 9.990e-03 - gas:N2 0.000e+00 8.890e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.008e-04 9.990e-03 - gas:H2 1.283e-03 3.996e-02 - gas:OH -7.542e-05 9.990e-05 - gas:H2O 3.880e-05 3.996e-02 - gas:CO 3.843e-05 0.000e+00 - gas:O2 -9.061e-07 9.990e-04 - soot:CB-CB3 1.631e-04 1.000e+00 - soot_interface:Csoot-* -8.195e-20 1.847e-02 0 - soot_interface:Csoot-H 8.809e-20 9.815e-01 1 - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -2.366e-03 9.990e-03 - gas:N2 0.000e+00 8.890e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.008e-04 9.990e-03 - gas:H2 1.283e-03 3.996e-02 - gas:OH -7.542e-05 9.990e-05 - gas:H2O 3.880e-05 3.996e-02 - gas:CO 3.843e-05 0.000e+00 - gas:O2 -9.061e-07 9.990e-04 - soot:CB-CB3 1.631e-04 1.000e+00 - soot_interface:Csoot-* -8.195e-20 1.847e-02 2 - soot_interface:Csoot-H 8.809e-20 9.815e-01 3 - -=========================================================================================================== - -Gas Temperature = 1400 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 8.69601e-05 0.00999001 -2.365628e-03 - 1 N2 0.00773858 0.889011 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.69601e-05 0.00999001 0.000000e+00 - 4 C2H2 8.69601e-05 0.00999001 -1.007796e-04 - 5 H2 0.00034784 0.03996 1.282503e-03 - 6 OH 8.69601e-07 9.99001e-05 -7.542496e-05 - 7 H2O 0.00034784 0.03996 3.880305e-05 - 8 CO 0 0 3.843405e-05 - 9 O2 8.69601e-06 0.000999001 -9.060705e-07 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1400 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 1.631252e-04 -Bulk Weight Growth Rate = 0.0019593 kg/m^2/s -Bulk Growth Rate = 5.56619e-07 m/s -Bulk Growth Rate = 2003.83 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1400 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0184677 -8.195044e-20 - 1 Csoot-H 0.981532 -8.195044e-20 -Sum of coverages = 1 -Surface Phase: soot_interface (11) -Surface Temperature = 1400 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0184677 -8.195044e-20 - 1 Csoot-H 0.981532 -8.195044e-20 -Sum of coverages = 1 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called to calculate steady state residual - from a good initial guess - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.111e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.008e-04 9.990e-03 - gas:H2 1.662e-03 3.996e-02 - gas:OH -7.542e-05 9.990e-05 - gas:H2O 3.880e-05 3.996e-02 - gas:CO 3.843e-05 0.000e+00 - gas:O2 -9.061e-07 9.990e-04 - soot:CB-CB3 1.631e-04 1.000e+00 - soot_interface:Csoot-* 1.308e-05 1.847e-02 0 - soot_interface:Csoot-H -1.308e-05 9.815e-01 1 -=========================================================================================== - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.111e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.008e-04 9.990e-03 - gas:H2 1.662e-03 3.996e-02 - gas:OH -7.542e-05 9.990e-05 - gas:H2O 3.880e-05 3.996e-02 - gas:CO 3.843e-05 0.000e+00 - gas:O2 -9.061e-07 9.990e-04 - soot:CB-CB3 1.631e-04 1.000e+00 - soot_interface:Csoot-* 1.308e-05 1.847e-02 2 - soot_interface:Csoot-H -1.308e-05 9.815e-01 3 -=========================================================================================== - -===============================Iteration 1 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 2.7005e+03 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : -1.308e-05 -3.819e+03 3.426e-09 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - 2: soot_interface:Csoot-* : -1.308e-05 -3.819e+03 3.426e-09 - 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.4316e+06 -4.6103e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.4316e+06 -4.6103e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 5.3218e+03 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* 1.328e-14 1.861e-02 7.071e-10 7.018e-10 7.018e-16 - Csoot-H -1.328e-14 9.814e-01 3.729e-08 3.730e-08 3.730e-14 - Csoot-* 1.328e-14 1.861e-02 7.071e-10 7.018e-10 7.018e-16 - Csoot-H -1.328e-14 9.814e-01 3.729e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- - -===============================Iteration 2 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 4.0777e-06 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : -1.328e-14 -3.877e-06 3.426e-09 - 1: soot_interface:Csoot-H : 1.622e-19 4.269e-06 3.800e-14 - 2: soot_interface:Csoot-* : -1.328e-14 -3.877e-06 3.426e-09 - 3: soot_interface:Csoot-H : 1.622e-19 4.269e-06 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.4316e+06 -4.6103e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.4316e+06 -4.6103e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 8.9325e-06 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.071e-10 7.018e-16 - Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.729e-08 3.730e-14 - Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.071e-10 7.018e-16 - Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.729e-08 3.730e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 8.9325e-06 - Weighted norm of residual update = 6.2499e-12 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.018e-16 3.028e-20 8.839e-12 3.426e-09 -Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14 -Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.018e-16 3.028e-20 8.839e-12 3.426e-09 -Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.122e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.015e-04 9.990e-03 - gas:H2 1.661e-03 3.996e-02 - gas:OH -7.541e-05 9.990e-05 - gas:H2O 3.879e-05 3.996e-02 - gas:CO 3.844e-05 0.000e+00 - gas:O2 -9.129e-07 9.990e-04 - soot:CB-CB3 1.646e-04 1.000e+00 - soot_interface:Csoot-* -3.028e-20 1.861e-02 0 - soot_interface:Csoot-H 9.487e-20 9.814e-01 1 - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.122e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.015e-04 9.990e-03 - gas:H2 1.661e-03 3.996e-02 - gas:OH -7.541e-05 9.990e-05 - gas:H2O 3.879e-05 3.996e-02 - gas:CO 3.844e-05 0.000e+00 - gas:O2 -9.129e-07 9.990e-04 - soot:CB-CB3 1.646e-04 1.000e+00 - soot_interface:Csoot-* -3.028e-20 1.861e-02 2 - soot_interface:Csoot-H 9.487e-20 9.814e-01 3 - -=========================================================================================================== - -Gas Temperature = 1400 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 0.000113048 0.012987 -3.121840e-03 - 1 N2 0.00771249 0.886014 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.69601e-05 0.00999001 0.000000e+00 - 4 C2H2 8.69601e-05 0.00999001 -1.015380e-04 - 5 H2 0.00034784 0.03996 1.661370e-03 - 6 OH 8.69601e-07 9.99001e-05 -7.540863e-05 - 7 H2O 0.00034784 0.03996 3.879190e-05 - 8 CO 0 0 3.844250e-05 - 9 O2 8.69601e-06 0.000999001 -9.128886e-07 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1400 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 1.646335e-04 -Bulk Weight Growth Rate = 0.00197741 kg/m^2/s -Bulk Growth Rate = 5.61765e-07 m/s -Bulk Growth Rate = 2022.35 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1400 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0186067 -3.028143e-20 - 1 Csoot-H 0.981393 -3.028143e-20 -Sum of coverages = 1 -Surface Phase: soot_interface (11) -Surface Temperature = 1400 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0186067 -3.028143e-20 - 1 Csoot-H 0.981393 -3.028143e-20 -Sum of coverages = 1 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called to calculate steady state residual - from a good initial guess - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.431e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.149e-04 9.990e-03 - gas:H2 2.084e-03 3.996e-02 - gas:OH -7.447e-05 9.990e-05 - gas:H2O 3.903e-05 3.996e-02 - gas:CO 3.746e-05 0.000e+00 - gas:O2 -1.015e-06 9.990e-04 - soot:CB-CB3 1.923e-04 1.000e+00 - soot_interface:Csoot-* 5.111e-04 1.861e-02 0 - soot_interface:Csoot-H -5.111e-04 9.814e-01 1 -=========================================================================================== - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.431e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.149e-04 9.990e-03 - gas:H2 2.084e-03 3.996e-02 - gas:OH -7.447e-05 9.990e-05 - gas:H2O 3.903e-05 3.996e-02 - gas:CO 3.746e-05 0.000e+00 - gas:O2 -1.015e-06 9.990e-04 - soot:CB-CB3 1.923e-04 1.000e+00 - soot_interface:Csoot-* 5.111e-04 1.861e-02 2 - soot_interface:Csoot-H -5.111e-04 9.814e-01 3 -=========================================================================================== - -===============================Iteration 1 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 9.5571e+04 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : -5.111e-04 -1.352e+05 3.781e-09 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - 2: soot_interface:Csoot-* : -5.111e-04 -1.352e+05 3.781e-09 - 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.3127e+06 -5.7552e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.3127e+06 -5.7552e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 2.1569e+05 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -6.424e-13 2.428e-02 9.227e-10 7.071e-10 7.071e-16 - Csoot-H 6.424e-13 9.757e-01 3.708e-08 3.729e-08 3.729e-14 - Csoot-* -6.424e-13 2.428e-02 9.227e-10 7.071e-10 7.071e-16 - Csoot-H 6.424e-13 9.757e-01 3.708e-08 3.729e-08 3.729e-14 - -------------------------------------------------------------------------------------- - -===============================Iteration 2 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 2.0108e-04 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 6.424e-13 1.699e-04 3.781e-09 - 1: soot_interface:Csoot-H : 8.666e-18 2.281e-04 3.800e-14 - 2: soot_interface:Csoot-* : 6.424e-13 1.699e-04 3.781e-09 - 3: soot_interface:Csoot-H : 8.666e-18 2.281e-04 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.3127e+06 -5.7552e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e-00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.3127e+06 -5.7552e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e+00 -1.0000e-00 - - Weighted norm of update = 1.7622e-04 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -8.655e-19 2.428e-02 9.227e-10 9.227e-10 7.071e-16 - Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.708e-08 3.729e-14 - Csoot-* -8.655e-19 2.428e-02 9.227e-10 9.227e-10 7.071e-16 - Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.708e-08 3.729e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 1.7622e-04 - Weighted norm of residual update = 2.0335e-10 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* -8.655e-19 2.428e-02 9.227e-10 7.071e-16 8.655e-19 2.289e-10 3.781e-09 -Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.729e-14 6.617e-24 1.741e-10 3.800e-14 -Csoot-* -8.655e-19 2.428e-02 9.227e-10 7.071e-16 8.655e-19 2.289e-10 3.781e-09 -Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.729e-14 6.617e-24 1.741e-10 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* -8.655e-19 2.428e-02 0 - soot_interface:Csoot-H 7.793e-19 9.757e-01 1 - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* -8.655e-19 2.428e-02 2 - soot_interface:Csoot-H 7.793e-19 9.757e-01 3 - -=========================================================================================================== - -Gas Temperature = 1495 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 0.000105864 0.012987 -3.833498e-03 - 1 N2 0.0072224 0.886014 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.14342e-05 0.00999001 0.000000e+00 - 4 C2H2 8.14342e-05 0.00999001 -1.499311e-04 - 5 H2 0.000325737 0.03996 2.065063e-03 - 6 OH 8.14342e-07 9.99001e-05 -7.369195e-05 - 7 H2O 0.000325737 0.03996 3.846262e-05 - 8 CO 0 0 3.787743e-05 - 9 O2 8.14342e-06 0.000999001 -1.324046e-06 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1495 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 2.619849e-04 -Bulk Weight Growth Rate = 0.0031467 kg/m^2/s -Bulk Growth Rate = 8.93949e-07 m/s -Bulk Growth Rate = 3218.22 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1495 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0242812 -8.654559e-19 - 1 Csoot-H 0.975719 -8.654559e-19 -Sum of coverages = 1 -Surface Phase: soot_interface (11) -Surface Temperature = 1495 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0242812 -8.654559e-19 - 1 Csoot-H 0.975719 -8.654559e-19 -Sum of coverages = 1 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called to calculate steady state residual - from a good initial guess - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* -8.655e-19 2.428e-02 0 - soot_interface:Csoot-H 7.793e-19 9.757e-01 1 -=========================================================================================== - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* -8.655e-19 2.428e-02 2 - soot_interface:Csoot-H 7.793e-19 9.757e-01 3 -=========================================================================================== - -===============================Iteration 1 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 1.4792e-10 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 8.928e-19 2.092e-10 4.268e-09 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - 2: soot_interface:Csoot-* : 8.928e-19 2.092e-10 4.268e-09 - 3: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.3127e+06 -5.7552e+04 0.0000e+00 0.0000e+00 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e-00 0.0000e+00 0.0000e+00 - Row 2:Csoot-* : - 0.0000e+00 0.0000e+00 2.3127e+06 -5.7552e+04 - Row 3:Csoot-H : - 0.0000e+00 0.0000e+00 -1.0000e-00 -1.0000e-00 - - Weighted norm of update = 2.8875e-10 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-10 9.227e-16 - Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-08 3.708e-14 - Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-10 9.227e-16 - Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-08 3.708e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 2.8875e-10 - Weighted norm of residual update = 1.2324e-10 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-16 -2.965e-20 -6.947e-12 4.268e-09 -Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-14 6.617e-24 1.741e-10 3.800e-14 -Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-16 -2.965e-20 -6.947e-12 4.268e-09 -Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-14 6.617e-24 1.741e-10 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* 2.965e-20 2.428e-02 0 - soot_interface:Csoot-H -5.218e-19 9.757e-01 1 - - IntefaceKinetics Object # 1 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* 2.965e-20 2.428e-02 2 - soot_interface:Csoot-H -5.218e-19 9.757e-01 3 - -=========================================================================================================== - -Gas Temperature = 1495 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 0.000105864 0.012987 -3.833498e-03 - 1 N2 0.0072224 0.886014 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.14342e-05 0.00999001 0.000000e+00 - 4 C2H2 8.14342e-05 0.00999001 -1.499311e-04 - 5 H2 0.000325737 0.03996 2.065063e-03 - 6 OH 8.14342e-07 9.99001e-05 -7.369195e-05 - 7 H2O 0.000325737 0.03996 3.846262e-05 - 8 CO 0 0 3.787743e-05 - 9 O2 8.14342e-06 0.000999001 -1.324046e-06 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1495 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 2.619849e-04 -Bulk Weight Growth Rate = 0.0031467 kg/m^2/s -Bulk Growth Rate = 8.93949e-07 m/s -Bulk Growth Rate = 3218.22 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1495 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0242812 2.964615e-20 - 1 Csoot-H 0.975719 2.964615e-20 -Sum of coverages = 1 -Surface Phase: soot_interface (11) -Surface Temperature = 1495 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0242812 2.964615e-20 - 1 Csoot-H 0.975719 2.964615e-20 -Sum of coverages = 1 diff --git a/test_problems/surfSolverTest/surfaceSolver_blessed3.out b/test_problems/surfSolverTest/surfaceSolver_blessed3.out deleted file mode 100644 index 04e651327..000000000 --- a/test_problems/surfSolverTest/surfaceSolver_blessed3.out +++ /dev/null @@ -1,686 +0,0 @@ -Number of species = 10 -Number of species in bulk phase named soot = 1 -Number of species in surface phase, soot_interface = 2 -Number of reactions = 8 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called with Initialization turned on - Time scale input = 1.000e+00 - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -7.124e-03 9.990e-03 - gas:N2 0.000e+00 8.890e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -5.457e-04 9.990e-03 - gas:H2 1.094e-03 3.996e-02 - gas:OH -6.584e-05 9.990e-05 - gas:H2O 3.226e-05 3.996e-02 - gas:CO 4.339e-05 0.000e+00 - gas:O2 -4.906e-06 9.990e-04 - soot:CB-CB3 1.048e-03 1.000e+00 - soot_interface:Csoot-* -6.029e-03 1.000e-01 0 - soot_interface:Csoot-H 6.029e-03 9.000e-01 1 -=========================================================================================== -calc_t: spec=0(Csoot-*) sf=1.000000e-01 pr=-6.028568e-03 dt=6.303322e-07 - -===============================Iteration 1 ================================= - Transient step with: Real Time_n-1 = 0.0000e+00 sec, Time_n = 6.3033e-07 sec - Delta t = 6.3033e-07 sec - Printout of residual and jacobian - Residual: weighted norm = 2.9368e+05 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 6.029e-03 4.153e+05 1.452e-08 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 3.4963e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 3.1954e+05 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -2.708e-03 5.509e-02 2.093e-09 3.800e-09 3.800e-15 Tctrl - Csoot-H 2.708e-03 9.449e-01 3.591e-08 3.420e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 1.500000e+00 -calc_t: spec=0(Csoot-*) sf=5.508663e-02 pr=-2.707633e-03 dt=1.159662e-06 - -===============================Iteration 2 ================================= - Transient step with: Real Time_n-1 = 6.3033e-07 sec, Time_n = 1.7900e-06 sec - Delta t = 1.1597e-06 sec - Printout of residual and jacobian - Residual: weighted norm = 1.3190e+05 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 2.708e-03 1.865e+05 1.452e-08 - 1: soot_interface:Csoot-H : 1.321e-17 3.476e-04 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.7722e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e-00 - - Weighted norm of update = 1.8053e+05 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -8.315e-04 2.971e-02 1.129e-09 2.093e-09 3.800e-15 Tctrl - Csoot-H 8.315e-04 9.703e-01 3.687e-08 3.591e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 2.250000e+00 -calc_t: spec=0(Csoot-*) sf=2.971266e-02 pr=-8.314589e-04 dt=3.055391e-06 - -===============================Iteration 3 ================================= - Transient step with: Real Time_n-1 = 1.7900e-06 sec, Time_n = 4.8454e-06 sec - Delta t = 3.0554e-06 sec - Printout of residual and jacobian - Residual: weighted norm = 4.0505e+04 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 8.315e-04 5.728e+04 1.452e-08 - 1: soot_interface:Csoot-H : 1.823e-17 4.797e-04 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.2372e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 6.8484e+04 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -1.197e-04 2.009e-02 7.633e-10 1.129e-09 3.800e-15 Tctrl - Csoot-H 1.197e-04 9.799e-01 3.724e-08 3.687e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 3.375000e+00 -calc_t: spec=0(Csoot-*) sf=2.008683e-02 pr=-1.197167e-04 dt=2.151860e-05 - -===============================Iteration 4 ================================= - Transient step with: Real Time_n-1 = 4.8454e-06 sec, Time_n = 2.6364e-05 sec - Delta t = 2.1519e-05 sec - Printout of residual and jacobian - Residual: weighted norm = 5.8320e+03 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 1.197e-04 8.248e+03 1.452e-08 - 1: soot_interface:Csoot-H : 2.316e-18 6.094e-05 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9563e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 1.1250e+04 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -2.792e-06 1.851e-02 7.032e-10 7.633e-10 3.800e-15 Tctrl - Csoot-H 2.792e-06 9.815e-01 3.730e-08 3.724e-08 3.420e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 5.062500e+00 -calc_t: spec=0(Csoot-*) sf=1.850551e-02 pr=-2.792476e-06 dt=1.274853e-03 - -===============================Iteration 5 ================================= - Transient step with: Real Time_n-1 = 2.6364e-05 sec, Time_n = 1.3012e-03 sec - Delta t = 1.2749e-03 sec - Printout of residual and jacobian - Residual: weighted norm = 7.3573e+02 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 2.792e-06 1.040e+03 2.684e-09 - 1: soot_interface:Csoot-H : -1.436e-18 -3.778e-05 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9107e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 1.4427e+03 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -1.125e-09 1.847e-02 7.018e-10 7.032e-10 7.032e-16 Tctrl - Csoot-H 1.125e-09 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- -Delta_t increase due to repeated controlling species = 7.593750e+00 -calc_t: spec=0(Csoot-*) sf=1.846776e-02 pr=-1.125263e-09 dt=4.735873e+00 - -===============================Iteration 6 ================================= - Transient step with: Real Time_n-1 = 1.3012e-03 sec, Time_n = 4.7372e+00 sec - Delta t = 4.7359e+00 sec - Printout of residual and jacobian - Residual: weighted norm = 2.9647e-01 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 1.125e-09 4.193e-01 2.684e-09 - 1: soot_interface:Csoot-H : -5.334e-20 -1.404e-06 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9099e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 5.8161e-01 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -1.204e-16 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl - Csoot-H 1.206e-16 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- - Switching to steady solve. - -===============================Iteration 7 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 3.1736e-08 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 1.204e-16 4.488e-08 2.684e-09 - 1: soot_interface:Csoot-H : 2.647e-23 6.966e-10 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 1.9099e+06 -3.5935e+04 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 6.1771e-08 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.018e-10 7.032e-16 Tctrl - Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 6.1771e-08 - Weighted norm of residual update = 2.1591e-11 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* -8.195e-20 1.847e-02 7.018e-10 7.032e-16 8.195e-20 3.053e-11 2.684e-09 Tctrl -Csoot-H 8.809e-20 9.815e-01 3.730e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -2.366e-03 9.990e-03 - gas:N2 0.000e+00 8.890e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.008e-04 9.990e-03 - gas:H2 1.283e-03 3.996e-02 - gas:OH -7.542e-05 9.990e-05 - gas:H2O 3.880e-05 3.996e-02 - gas:CO 3.843e-05 0.000e+00 - gas:O2 -9.061e-07 9.990e-04 - soot:CB-CB3 1.631e-04 1.000e+00 - soot_interface:Csoot-* -8.195e-20 1.847e-02 0 - soot_interface:Csoot-H 8.809e-20 9.815e-01 1 - -=========================================================================================================== - -Gas Temperature = 1400 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 8.69601e-05 0.00999001 -2.365628e-03 - 1 N2 0.00773858 0.889011 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.69601e-05 0.00999001 0.000000e+00 - 4 C2H2 8.69601e-05 0.00999001 -1.007796e-04 - 5 H2 0.00034784 0.03996 1.282503e-03 - 6 OH 8.69601e-07 9.99001e-05 -7.542496e-05 - 7 H2O 0.00034784 0.03996 3.880305e-05 - 8 CO 0 0 3.843405e-05 - 9 O2 8.69601e-06 0.000999001 -9.060705e-07 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1400 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 1.631252e-04 -Bulk Weight Growth Rate = 0.0019593 kg/m^2/s -Bulk Growth Rate = 5.56619e-07 m/s -Bulk Growth Rate = 2003.83 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1400 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0184677 -8.195044e-20 - 1 Csoot-H 0.981532 -8.195044e-20 -Sum of coverages = 1 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called to calculate steady state residual - from a good initial guess - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.111e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.008e-04 9.990e-03 - gas:H2 1.662e-03 3.996e-02 - gas:OH -7.542e-05 9.990e-05 - gas:H2O 3.880e-05 3.996e-02 - gas:CO 3.843e-05 0.000e+00 - gas:O2 -9.061e-07 9.990e-04 - soot:CB-CB3 1.631e-04 1.000e+00 - soot_interface:Csoot-* 1.308e-05 1.847e-02 0 - soot_interface:Csoot-H -1.308e-05 9.815e-01 1 -=========================================================================================== - -===============================Iteration 1 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 2.7005e+03 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : -1.308e-05 -3.819e+03 3.426e-09 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.4316e+06 -4.6103e+04 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 5.3218e+03 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* 1.328e-14 1.861e-02 7.071e-10 7.018e-10 7.018e-16 - Csoot-H -1.328e-14 9.814e-01 3.729e-08 3.730e-08 3.730e-14 - -------------------------------------------------------------------------------------- - -===============================Iteration 2 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 4.0777e-06 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : -1.328e-14 -3.877e-06 3.426e-09 - 1: soot_interface:Csoot-H : 1.622e-19 4.269e-06 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.4316e+06 -4.6103e+04 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e+00 - - Weighted norm of update = 8.9325e-06 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.071e-10 7.018e-16 - Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.729e-08 3.730e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 8.9325e-06 - Weighted norm of residual update = 6.2499e-12 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* -3.028e-20 1.861e-02 7.071e-10 7.018e-16 3.028e-20 8.839e-12 3.426e-09 -Csoot-H 9.487e-20 9.814e-01 3.729e-08 3.730e-14 0.000e+00 0.000e+00 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.400e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.122e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.015e-04 9.990e-03 - gas:H2 1.661e-03 3.996e-02 - gas:OH -7.541e-05 9.990e-05 - gas:H2O 3.879e-05 3.996e-02 - gas:CO 3.844e-05 0.000e+00 - gas:O2 -9.129e-07 9.990e-04 - soot:CB-CB3 1.646e-04 1.000e+00 - soot_interface:Csoot-* -3.028e-20 1.861e-02 0 - soot_interface:Csoot-H 9.487e-20 9.814e-01 1 - -=========================================================================================================== - -Gas Temperature = 1400 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 0.000113048 0.012987 -3.121840e-03 - 1 N2 0.00771249 0.886014 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.69601e-05 0.00999001 0.000000e+00 - 4 C2H2 8.69601e-05 0.00999001 -1.015380e-04 - 5 H2 0.00034784 0.03996 1.661370e-03 - 6 OH 8.69601e-07 9.99001e-05 -7.540863e-05 - 7 H2O 0.00034784 0.03996 3.879190e-05 - 8 CO 0 0 3.844250e-05 - 9 O2 8.69601e-06 0.000999001 -9.128886e-07 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1400 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 1.646335e-04 -Bulk Weight Growth Rate = 0.00197741 kg/m^2/s -Bulk Growth Rate = 5.61765e-07 m/s -Bulk Growth Rate = 2022.35 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1400 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0186067 -3.028143e-20 - 1 Csoot-H 0.981393 -3.028143e-20 -Sum of coverages = 1 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called to calculate steady state residual - from a good initial guess - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.431e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.149e-04 9.990e-03 - gas:H2 2.084e-03 3.996e-02 - gas:OH -7.447e-05 9.990e-05 - gas:H2O 3.903e-05 3.996e-02 - gas:CO 3.746e-05 0.000e+00 - gas:O2 -1.015e-06 9.990e-04 - soot:CB-CB3 1.923e-04 1.000e+00 - soot_interface:Csoot-* 5.111e-04 1.861e-02 0 - soot_interface:Csoot-H -5.111e-04 9.814e-01 1 -=========================================================================================== - -===============================Iteration 1 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 9.5571e+04 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : -5.111e-04 -1.352e+05 3.781e-09 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.3127e+06 -5.7552e+04 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e+00 - - Weighted norm of update = 2.1569e+05 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -6.424e-13 2.428e-02 9.227e-10 7.071e-10 7.071e-16 - Csoot-H 6.424e-13 9.757e-01 3.708e-08 3.729e-08 3.729e-14 - -------------------------------------------------------------------------------------- - -===============================Iteration 2 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 2.0108e-04 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 6.424e-13 1.699e-04 3.781e-09 - 1: soot_interface:Csoot-H : 8.666e-18 2.281e-04 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.3127e+06 -5.7552e+04 - Row 1:Csoot-H : - -1.0000e+00 -1.0000e-00 - - Weighted norm of update = 1.7622e-04 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* -8.655e-19 2.428e-02 9.227e-10 9.227e-10 7.071e-16 - Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.708e-08 3.729e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 1.7622e-04 - Weighted norm of residual update = 2.0335e-10 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* -8.655e-19 2.428e-02 9.227e-10 7.071e-16 8.655e-19 2.289e-10 3.781e-09 -Csoot-H 7.793e-19 9.757e-01 3.708e-08 3.729e-14 6.617e-24 1.741e-10 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* -8.655e-19 2.428e-02 0 - soot_interface:Csoot-H 7.793e-19 9.757e-01 1 - -=========================================================================================================== - -Gas Temperature = 1495 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 0.000105864 0.012987 -3.833498e-03 - 1 N2 0.0072224 0.886014 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.14342e-05 0.00999001 0.000000e+00 - 4 C2H2 8.14342e-05 0.00999001 -1.499311e-04 - 5 H2 0.000325737 0.03996 2.065063e-03 - 6 OH 8.14342e-07 9.99001e-05 -7.369195e-05 - 7 H2O 0.000325737 0.03996 3.846262e-05 - 8 CO 0 0 3.787743e-05 - 9 O2 8.14342e-06 0.000999001 -1.324046e-06 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1495 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 2.619849e-04 -Bulk Weight Growth Rate = 0.0031467 kg/m^2/s -Bulk Growth Rate = 8.93949e-07 m/s -Bulk Growth Rate = 3218.22 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1495 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0242812 -8.654559e-19 - 1 Csoot-H 0.975719 -8.654559e-19 -Sum of coverages = 1 - -================================ SOLVESP CALL SETUP ======================================== - - SOLVESP Called to calculate steady state residual - from a good initial guess - Bulk Phases have fixed compositions - Damping is ON - Reltol = 1.000e-06, Abstol = 1.000e-20 - -================================ INITIAL GUESS ======================================== - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* -8.655e-19 2.428e-02 0 - soot_interface:Csoot-H 7.793e-19 9.757e-01 1 -=========================================================================================== - -===============================Iteration 1 ================================= - Steady Solve - Printout of residual and jacobian - Residual: weighted norm = 1.4792e-10 - Index Species_Name Residual Resid/wtRes wtRes - 0: soot_interface:Csoot-* : 8.928e-19 2.092e-10 4.268e-09 - 1: soot_interface:Csoot-H : 0.000e+00 0.000e+00 3.800e-14 - Jacobian: - Row 0:Csoot-* : - 2.3127e+06 -5.7552e+04 - Row 1:Csoot-H : - -1.0000e-00 -1.0000e-00 - - Weighted norm of update = 2.8875e-10 - Name Prod_Rate XMol Conc Conc_Old wtConc - -------------------------------------------------------------------------------------- - Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-10 9.227e-16 - Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-08 3.708e-14 - -------------------------------------------------------------------------------------- - -================================== FINAL RESULT =========================================================== - - Weighted norm of solution update = 2.8875e-10 - Weighted norm of residual update = 1.2324e-10 - - Name Prod_Rate XMol Conc wtConc Resid Resid/wtResid wtResid ------------------------------------------------------------------------------------------------------------- -Csoot-* 2.965e-20 2.428e-02 9.227e-10 9.227e-16 -2.965e-20 -6.947e-12 4.268e-09 -Csoot-H -5.218e-19 9.757e-01 3.708e-08 3.708e-14 6.617e-24 1.741e-10 3.800e-14 ------------------------------------------------------------------------------------------------------------- - - IntefaceKinetics Object # 0 - - Number of Phases = 3 - Temperature = 1.495e+03 Kelvin - Pressure = 1.01e+05 Pa - - Phase:SpecName Prod_Rate MoleFraction kindexSP - ----------------------------------------------------------------- - gas:H -3.833e-03 1.299e-02 - gas:N2 0.000e+00 8.860e-01 - gas:CH3 0.000e+00 0.000e+00 - gas:CH4 0.000e+00 9.990e-03 - gas:C2H2 -1.499e-04 9.990e-03 - gas:H2 2.065e-03 3.996e-02 - gas:OH -7.369e-05 9.990e-05 - gas:H2O 3.846e-05 3.996e-02 - gas:CO 3.788e-05 0.000e+00 - gas:O2 -1.324e-06 9.990e-04 - soot:CB-CB3 2.620e-04 1.000e+00 - soot_interface:Csoot-* 2.965e-20 2.428e-02 0 - soot_interface:Csoot-H -5.218e-19 9.757e-01 1 - -=========================================================================================================== - -Gas Temperature = 1495 -Gas Pressure = 101325 -Gas Phase: gas (0) - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 H 0.000105864 0.012987 -3.833498e-03 - 1 N2 0.0072224 0.886014 0.000000e+00 - 2 CH3 0 0 0.000000e+00 - 3 CH4 8.14342e-05 0.00999001 0.000000e+00 - 4 C2H2 8.14342e-05 0.00999001 -1.499311e-04 - 5 H2 0.000325737 0.03996 2.065063e-03 - 6 OH 8.14342e-07 9.99001e-05 -7.369195e-05 - 7 H2O 0.000325737 0.03996 3.846262e-05 - 8 CO 0 0 3.787743e-05 - 9 O2 8.14342e-06 0.000999001 -1.324046e-06 -Sum of gas mole fractions= 1 - -Bulk Phase: soot (10) -Bulk Temperature = 1495 -Bulk Pressure = 101325 - Name Conc MoleF SrcRate - (kmol/m^3) (kmol/m^2/s) - 0 CB-CB3 293.065 1 2.619849e-04 -Bulk Weight Growth Rate = 0.0031467 kg/m^2/s -Bulk Growth Rate = 8.93949e-07 m/s -Bulk Growth Rate = 3218.22 microns / hour -Density of bulk phase = 3520 kg / m^3 - = 3.52 gm / cm^3 -Sum of bulk mole fractions= 1 - -Surface Phase: soot_interface (11) -Surface Temperature = 1495 -Surface Pressure = 101325 - Name Coverage SrcRate - 0 Csoot-* 0.0242812 2.964615e-20 - 1 Csoot-H 0.975719 2.964615e-20 -Sum of coverages = 1