diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 0ba52898c..806485a57 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -17,8 +17,8 @@ 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 + 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 @@ -28,16 +28,16 @@ vcs_Cantera_convert: Species Type 8 not known CO2 1 air 0 H2O 1 air 0 NaCl 1 air 0 - N2 1 air 4000 + N2 1 air 4 OH 1 air 0 - NaCl(S) 2 NaCl(S) 5000 + NaCl(S) 2 NaCl(S) 5 -------------------------------------------------------------------------------- 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 + 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 ==================== @@ -49,8 +49,8 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 ================================================================================ Phase IDs of species - species phaseID phaseName Initial_Estimated_gMols - H2O(L) 0 NaCl_electrolyte 2000 + 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 @@ -60,16 +60,16 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 CO2 1 air 0 H2O 1 air 0 NaCl 1 air 0 - N2 1 air 4000 + N2 1 air 4 OH 1 air 0 - NaCl(S) 2 NaCl(S) 5000 + NaCl(S) 2 NaCl(S) 5 -------------------------------------------------------------------------------- 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 + 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 ==================== @@ -82,7 +82,7 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 Solve a constant T, P problem: T = 298.15 K - Pres = 0.999951 atm + Pres = 1 atm Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type @@ -102,20 +102,20 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 -------------------------------------------------------------------------------- Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles + PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A air 1 0 1 Ideal Gas 7 0.000000e+00 N/A NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A -Elemental Abundances: Target_gmol ElemType ElActive - O 2.000000000000E+03 0 1 - H 4.000000000000E+03 0 1 +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+03 0 1 - Na 5.000000000000E+03 0 1 - Cl 5.000000000000E+03 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 @@ -180,9 +180,9 @@ Chemical Potentials: (J/kmol) --- Summary of current progress: --- Name Moles - SSGibbs ------------------------------------------------------------------------------------- - --- NaCl(S) 5000 - -174.5 - --- N2 4000 - -23.05 - --- H2O(L) 2000 - -123.7 + --- NaCl(S) 5 - -174.5 + --- N2 4 - -23.05 + --- H2O(L) 2 - -123.7 --- H+ 0 - 0 --- Na+ 0 - -104 --- OH 0 - -91.49 @@ -203,23 +203,23 @@ Chemical Potentials: (J/kmol) --- 0 - 0 --- 0 - 0 --- 0 - 0 - --- Total sum to be minimized = -1.2122e+06 + --- Total sum to be minimized = -1212.2 --- seMolesLinProg Mole numbers failing element abundances --- seMolesLinProg Call vcs_elcorr to attempt fix --- vcsc_elcorr: Element abundances correction routine (m_numComponents != m_numElemConstraints) --- Elem_Abund: Correct Initial Final - --- O 2.000000000000E+03 0.000000000000E+00 2.000000000000E+03 - --- H 4.000000000000E+03 0.000000000000E+00 4.000000000000E+03 + --- O 2.000000000000E+00 0.000000000000E+00 2.000000000000E+00 + --- H 4.000000000000E+00 0.000000000000E+00 4.000000000000E+00 --- C 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- N 8.000000000000E+03 0.000000000000E+00 8.000000000000E+03 - --- Na 5.000000000000E+03 0.000000000000E+00 5.000000000000E+03 - --- Cl 5.000000000000E+03 0.000000000000E+00 5.000000000000E+03 + --- N 8.000000000000E+00 0.000000000000E+00 8.000000000000E+00 + --- Na 5.000000000000E+00 0.000000000000E+00 5.000000000000E+00 + --- Cl 5.000000000000E+00 0.000000000000E+00 5.000000000000E+00 --- cn 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Fe 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- E 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Si 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Diff_Norm: 3.490246149173E+03 0.000000000000E+00 + --- Diff_Norm: 3.490246149173E+00 0.000000000000E+00 ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -240,16 +240,16 @@ Chemical Potentials: (J/kmol) --- 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 + --- 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: 5e+03 4e+03 2e+03 0 0 0 0 + --- 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 @@ -263,16 +263,16 @@ iteration 0 --- Name Moles - SSGibbs ------------------------------------------------------------------------------------- --- NaCl(S) 0 - -174.5 - --- N2 4000 - -23.05 - --- H2O(L) 2000 - -123.7 + --- N2 4 - -23.05 + --- H2O(L) 2 - -123.7 --- O2 0 - -24.67 --- H+ 0 - 0 - --- Na+ 5000 - -104 + --- Na+ 5 - -104 --- CO2 0 - -184.5 --- H2 0 - -15.72 --- H2O 0 - -120.3 --- NaCl 0 - -100.8 - --- Cl- 5000 - -74.21 + --- Cl- 5 - -74.21 --- OH 0 - -91.49 --- OH- 0 - -91.48 --- 0 - 0 @@ -285,7 +285,7 @@ iteration 0 --- 0 - 0 --- 0 - 0 --- 0 - 0 - --- Total sum to be minimized = -1.23056e+06 + --- Total sum to be minimized = -1230.56 ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -306,16 +306,16 @@ iteration 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 - --- Na+ ( 5e+03) replaces NaCl(S) ( 0) as component 0 - --- Cl- ( 5e+03) replaces N2 ( 4e+03) as component 1 - --- N2 ( 4e+03) replaces H2O(L) ( 2e+03) as component 2 - --- H2O(L) ( 2e+03) replaces O2 ( 0) as component 3 + --- Na+ ( 5) replaces NaCl(S) ( 0) as component 0 + --- Cl- ( 5) replaces N2 ( 4) as component 1 + --- N2 ( 4) replaces H2O(L) ( 2) as component 2 + --- H2O(L) ( 2) replaces O2 ( 0) as component 3 --- OH ( 0) replaces H+ ( 0) as component 4 --- H+ ( 0) replaces NaCl(S) ( 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 5e+03 4e+03 2e+03 0 0 0 + --- Components Moles: 5 5 4 2 0 0 0 --- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH H+ CO2 --- 7 H2 | 0| -0.00 -0.00 -0.00 -2.00 2.00 -0.00 -0.00 --- 8 H2O | 0| -0.00 -0.00 -0.00 -1.00 -0.00 -0.00 -0.00 @@ -328,10 +328,10 @@ iteration 1 --- Summary of current progress: --- Name Moles - SSGibbs ------------------------------------------------------------------------------------- - --- Na+ 5000 - -104 - --- Cl- 5000 - -74.21 - --- N2 4000 - -23.05 - --- H2O(L) 2000 - -123.7 + --- Na+ 5 - -104 + --- Cl- 5 - -74.21 + --- N2 4 - -23.05 + --- H2O(L) 2 - -123.7 --- OH 0 - -91.49 --- H+ 0 - 0 --- CO2 0 - -184.5 @@ -351,13 +351,13 @@ iteration 1 --- 0 - 0 --- 0 - 0 --- 0 - 0 - --- Total sum to be minimized = -1.23056e+06 + --- Total sum to be minimized = -1230.56 --- vcs_inest: Mole Numbers returned from linear programming (vcs_inest initial guess): --- vcs_inest: SPECIES MOLE_NUMBER -SS_ChemPotential - --- vcs_inest: Na+ 5000 104 - --- vcs_inest: Cl- 5000 74.2 - --- vcs_inest: N2 4000 23 - --- vcs_inest: H2O(L) 2000 124 + --- vcs_inest: Na+ 5 104 + --- vcs_inest: Cl- 5 74.2 + --- vcs_inest: N2 4 23 + --- vcs_inest: H2O(L) 2 124 --- vcs_inest: OH 0 91.5 --- vcs_inest: H+ 0 -0 --- vcs_inest: CO2 0 184 @@ -369,12 +369,12 @@ iteration 1 --- vcs_inest: OH- 0 91.5 --- vcs_inest: Element Abundance Agreement returned from linear programming (vcs_inest initial guess): --- vcs_inest: Element Goal Actual - --- vcs_inest: O 2e+03 2e+03 - --- vcs_inest: H 4e+03 4e+03 + --- vcs_inest: O 2 2 + --- vcs_inest: H 4 4 --- vcs_inest: C 0 0 - --- vcs_inest: N 8e+03 8e+03 - --- vcs_inest: Na 5e+03 5e+03 - --- vcs_inest: Cl 5e+03 5e+03 + --- vcs_inest: N 8 8 + --- vcs_inest: Na 5 5 + --- vcs_inest: Cl 5 5 --- vcs_inest: cn_NaCl_e 0 0 --- vcs_inest: Fe 0 0 --- vcs_inest: Si 0 0 @@ -400,16 +400,16 @@ iteration 1 --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - --- Na+ ( 5e+03) remains as component 0 - --- Cl- ( 5e+03) remains as component 1 - --- N2 ( 4e+03) remains as component 2 - --- H2O(L) ( 2e+03) remains as component 3 + --- Na+ ( 5) remains as component 0 + --- Cl- ( 5) remains as component 1 + --- N2 ( 4) remains as component 2 + --- H2O(L) ( 2) remains as component 3 --- OH- ( 1e-30) replaces OH ( 1e-30) as component 4 --- CO2 ( 1e-30) replaces H+ ( 1e-30) as component 5 --- H2 ( 1e-30) replaces H+ ( 1e-30) as component 6 --- Total number of components found = 7 (ne = 11) --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5e+03 5e+03 4e+03 2e+03 1e-30 1e-30 1e-30 + --- Components Moles: 5 5 4 2 1e-30 1e-30 1e-30 --- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH- CO2 H2 --- 7 H+ | 1e-30| -0.00 -0.00 -0.00 -1.00 1.00 0.00 0.00 --- 8 H2O | 1e-30| -0.00 -0.00 -0.00 -1.00 -0.00 0.00 0.00 @@ -423,63 +423,63 @@ iteration 1 --- vcs_inest: Cl- fe* = -75.09 ff = -74.214 --- vcs_inest: N2 fe* = -23.045 ff = -23.045 --- vcs_inest: H2O(L) fe* = -125.51 ff = -123.72 - --- vcs_inest: OH- fe* = -169.95 ff = -91.483 - --- vcs_inest: CO2 fe* = -261.82 ff = -184.45 - --- vcs_inest: H2 fe* = -93.089 ff = -15.717 - --- vcs_inest: H+ fe* = 0 ff = 0 dg* = -44.446 + --- vcs_inest: OH- fe* = -163.05 ff = -91.483 + --- vcs_inest: CO2 fe* = -254.92 ff = -184.45 + --- vcs_inest: H2 fe* = -86.181 ff = -15.717 + --- vcs_inest: H+ fe* = 0 ff = 0 dg* = -37.539 --- vcs_inest: H2O fe* = -120.26 ff = -120.26 dg* = 5.2455 --- vcs_inest: NaCl fe* = -100.81 ff = -100.81 dg* = 79.131 - --- vcs_inest: O2 fe* = -24.674 ff = -24.674 dg* = 40.163 + --- vcs_inest: O2 fe* = -24.674 ff = -24.674 dg* = 53.979 --- vcs_inest: NaCl(S) fe* = -174.52 ff = -174.52 dg* = 5.4241 - --- vcs_inest: OH fe* = -91.487 ff = -91.487 dg* = -12.524 - --- vcs_inest: direction (Na+ ) = -4.30402e-31 - --- vcs_inest: direction (Cl- ) = -4.30402e-31 + --- vcs_inest: OH fe* = -91.487 ff = -91.487 dg* = -9.0703 + --- vcs_inest: direction (Na+ ) = -8.28614e-26 + --- vcs_inest: direction (Cl- ) = -8.28614e-26 --- vcs_inest: direction (N2 ) = 0 - --- vcs_inest: direction (H2O(L) ) = -2.81169e+23 - --- vcs_inest: direction (OH- ) = 2.81169e+23 + --- vcs_inest: direction (H2O(L) ) = -2.81169e+17 + --- vcs_inest: direction (OH- ) = 2.81169e+17 --- vcs_inest: direction (CO2 ) = 0 - --- vcs_inest: direction (H2 ) = 1.37454e+09 - --- vcs_inest: direction (H+ ) = 2.81169e+23 - --- vcs_inest: direction (H2O ) = 52.7108 - --- vcs_inest: direction (NaCl ) = 4.30402e-31 - --- vcs_inest: direction (O2 ) = 3.60859e-14 + --- vcs_inest: direction (H2 ) = 43466.7 + --- vcs_inest: direction (H+ ) = 2.81169e+17 + --- vcs_inest: direction (H2O ) = 0.0527108 + --- vcs_inest: direction (NaCl ) = 8.28614e-26 + --- vcs_inest: direction (O2 ) = 3.60859e-23 --- vcs_inest: direction (NaCl(S) ) = 0 (ssPhase doesn't exist -> stability not checked) - --- vcs_inest: direction (OH ) = 2.74908e+09 + --- vcs_inest: direction (OH ) = 86933.4 --- Subroutine vcs_dfe called for all species --- Subroutine vcs_dfe called for all species --- vcs_inest: Final Mole Numbers produced by inest: --- vcs_inest: SPECIES MOLE_NUMBER - --- vcs_inest: Na+ 5000 - --- vcs_inest: Cl- 5000 - --- vcs_inest: N2 4000 - --- vcs_inest: H2O(L) 1879.65 - --- vcs_inest: OH- 120.348 + --- vcs_inest: Na+ 5 + --- vcs_inest: Cl- 5 + --- vcs_inest: N2 4 + --- vcs_inest: H2O(L) 1.87965 + --- vcs_inest: OH- 0.120348 --- vcs_inest: CO2 1e-30 - --- vcs_inest: H2 5.88342e-13 - --- vcs_inest: H+ 120.348 + --- vcs_inest: H2 1.8605e-14 + --- vcs_inest: H+ 0.120348 --- vcs_inest: H2O 2.25617e-20 - --- vcs_inest: NaCl 1.84225e-52 - --- vcs_inest: O2 1.54458e-35 + --- vcs_inest: NaCl 3.5467e-44 + --- vcs_inest: O2 1.54458e-41 --- vcs_inest: NaCl(S) 0 - --- vcs_inest: OH 1.17668e-12 + --- vcs_inest: OH 3.721e-14 --- vcs_inest: Initial guess failed element abundances --- vcs_inest: Call vcs_elcorr to attempt fix --- vcsc_elcorr: Element abundances correction routine (m_numComponents != m_numElemConstraints) --- Elem_Abund: Correct Initial Final - --- O 2.000000000000E+03 2.000000000000E+03 2.000000000000E+03 - --- H 4.000000000000E+03 4.000000000000E+03 4.000000000000E+03 + --- O 2.000000000000E+00 2.000000000000E+00 2.000000000000E+00 + --- H 4.000000000000E+00 4.000000000000E+00 4.000000000000E+00 --- C 0.000000000000E+00 1.000000000000E-30 0.000000000000E+00 - --- N 8.000000000000E+03 8.000000000000E+03 8.000000000000E+03 - --- Na 5.000000000000E+03 5.000000000000E+03 5.000000000000E+03 - --- Cl 5.000000000000E+03 5.000000000000E+03 5.000000000000E+03 + --- N 8.000000000000E+00 8.000000000000E+00 8.000000000000E+00 + --- Na 5.000000000000E+00 5.000000000000E+00 5.000000000000E+00 + --- Cl 5.000000000000E+00 5.000000000000E+00 5.000000000000E+00 --- cn 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Fe 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- E 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Si 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 - --- Diff_Norm: 1.371114852090E-13 0.000000000000E+00 + --- Diff_Norm: 3.015113445778E-31 0.000000000000E+00 --- vcs_inest: Initial guess now satisfies element abundances - --- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.0103528E+06 + --- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.0103528E+03 VCS CALCULATION METHOD MultiPhase Object @@ -495,12 +495,12 @@ VCS CALCULATION METHOD ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type - O 2.000000000000E+03 2.000000000000E+03 0 - H 4.000000000000E+03 4.000000000000E+03 0 + 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+03 8.000000000000E+03 0 - Na 5.000000000000E+03 5.000000000000E+03 0 - Cl 5.000000000000E+03 5.000000000000E+03 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 @@ -513,19 +513,19 @@ VCS CALCULATION METHOD SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type O H C N Na Cl cn Fe E Si Ca SI(I) - Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+03 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+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 1.87965E+03 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E+02 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 5.00000E+00 Mol_Num + N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+00 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 1.87965E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E-01 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 3.60968E-13 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E+02 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 1.86050E-14 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E-01 Mol_Num H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 2.25617E-20 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 1.84225E-52 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-35 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 3.54670E-44 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-41 Mol_Num NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 1.17668E-12 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 3.72100E-14 Mol_Num --- Subroutine vcs_dfe called for all species ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -547,23 +547,23 @@ VCS CALCULATION METHOD --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- Na+ ( 5e+03) remains as component 0 - --- Cl- ( 5e+03) remains as component 1 - --- N2 ( 4e+03) remains as component 2 - --- H2O(L) ( 1.9e+03) remains as component 3 - --- OH- ( 1.2e+02) remains as component 4 - --- OH ( 1.2e-12) replaces CO2 ( 0) as component 5 - --- CO2 ( 0) replaces H2 ( 3.6e-13) as component 6 + --- Na+ ( 5) remains as component 0 + --- Cl- ( 5) remains as component 1 + --- N2 ( 4) remains as component 2 + --- H2O(L) ( 1.9) remains as component 3 + --- OH- ( 0.12) remains as component 4 + --- OH ( 3.7e-14) replaces CO2 ( 0) as component 5 + --- CO2 ( 0) replaces H2 ( 1.9e-14) as component 6 --- Total number of components found = 7 (ne = 11) --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 5e+03 5e+03 4e+03 1.88e+03 120 1.18e-12 0 + --- Components Moles: 5 5 4 1.88 0.12 3.72e-14 0 --- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH- OH CO2 - --- 7 H+ | 120| -0.00 -0.00 -0.00 -1.00 1.00 -0.00 -0.00 + --- 7 H+ | 0.12| -0.00 -0.00 -0.00 -1.00 1.00 -0.00 -0.00 --- 8 H2O | 2.26e-20| -0.00 -0.00 -0.00 -1.00 -0.00 -0.00 -0.00 - --- 9 NaCl | 1.84e-52| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 - --- 10 O2 | 1.54e-35| -0.00 -0.00 -0.00 2.00 -0.00 -4.00 -0.00 + --- 9 NaCl | 3.55e-44| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 + --- 10 O2 | 1.54e-41| -0.00 -0.00 -0.00 2.00 -0.00 -4.00 -0.00 --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 - --- 12 H2 | 3.61e-13| -0.00 -0.00 -0.00 -2.00 -0.00 2.00 -0.00 + --- 12 H2 | 1.86e-14| -0.00 -0.00 -0.00 -2.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- --- Minor species changed to major: H2O --- Minor species changed to major: NaCl @@ -576,67 +576,67 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E+02 -1.2035E+02 1.2434E+02 | Delta damped from -21851 to -120.348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-20 -2.2562E-20 2.4806E+01 | Delta damped from -5.59677e-19 to -2.25617e-20 due to H2O going negative - --- NaCl 1.8422E-52 2.2913E-50 -1.2438E+02 | Normal Calc - --- O2 1.5446E-35 2.0487E-35 -1.3264E+00 | Normal Calc - --- NaCl(S) 0.0000E+00 5.0000E+03 -7.0667E+01 | Delta damped from 176667 to 5000 due to component 0 ( Na+) going neg - --- H2 3.6097E-13 -3.6097E-13 9.0041E+01 | Delta damped from -5.88342e-13 to -3.60968e-13 due to H2 going negative + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-01 -1.2035E-01 1.2434E+02 | Delta damped from -21.851 to -0.120348 due to component 4 ( OH-) going neg + --- H2O 2.2562E-20 -2.2562E-20 3.1714E+01 | Delta damped from -7.15528e-19 to -2.25617e-20 due to H2O going negative + --- NaCl 3.5467E-44 3.4897E-42 -9.8394E+01 | Normal Calc + --- O2 1.5446E-41 3.4057E-40 -2.2050E+01 | Normal Calc + --- NaCl(S) 0.0000E+00 5.0000E+00 -7.0667E+01 | Delta damped from 176.667 to 5 due to component 0 ( Na+) going neg + --- H2 1.8605E-14 -1.8605E-14 1.0089E+02 | Delta damped from -6.2569e-13 to -1.8605e-14 due to component 5 ( OH) going neg ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- Major species changed to minor: H+ - --- H+ 0 1.2035E+02 1.2035E+01-1.0831E+02 | initial nonpos moles= 0.000E+00 + --- H+ 0 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos kmoles= 0.000E+00 --- Major species changed to minor: H2O - --- H2O 0 2.2562E-20 2.2562E-21-2.0306E-20 | initial nonpos moles= 0.000E+00 - --- NaCl 1 1.8422E-52 2.3098E-50 2.2913E-50 | Normal Major Calc - --- O2 1 1.5446E-35 3.5933E-35 2.0487E-35 | Normal Major Calc + --- H2O 0 2.2562E-20 2.2562E-21-2.0306E-20 | initial nonpos kmoles= 0.000E+00 + --- NaCl 1 3.5467E-44 3.5252E-42 3.4897E-42 | Normal Major Calc + --- O2 1 1.5446E-41 3.5602E-40 3.4057E-40 | Normal Major Calc --- Zeroed species changed to major: NaCl(S) - --- NaCl(S) 1 0.0000E+00 5.0000E+01 5.0000E+01 | Born:IC=-1 to IC=1:DG=-7.0667E+01 + --- NaCl(S) 1 0.0000E+00 5.0000E-02 5.0000E-02 | Born:IC=-1 to IC=1:DG=-7.0667E+01 --- Major species changed to minor: H2 - --- H2 0 3.6097E-13 3.6097E-14-3.2487E-13 | initial nonpos moles= 0.000E+00 - --- Na+ c 5.0000E+03 4.9500E+03-5.0000E+01 | - --- Cl- c 5.0000E+03 4.9500E+03-5.0000E+01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.8797E+03 1.9880E+03 1.0831E+02 | - --- OH- c 1.2035E+02 1.2035E+01-1.0831E+02 | - --- OH c 1.1767E-12 5.2694E-13-6.4974E-13 | + --- H2 0 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00 + --- Na+ c 5.0000E+00 4.9500E+00-5.0000E-02 | + --- Cl- c 5.0000E+00 4.9500E+00-5.0000E-02 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.8797E+00 1.9880E+00 1.0831E-01 | + --- OH- c 1.2035E-01 1.2035E-02-1.0831E-01 | + --- OH c 3.7210E-14 3.7210E-15-3.3489E-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 = -9.9366705866972E+05 - --- Total tentative Dimensionless Gibbs Free Energy = -1.0101365895000E+06 - --- subroutine FORCE: Beginning Slope = -17001.2 - --- subroutine FORCE: End Slope = -16244.5 + --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 + --- Total tentative Dimensionless Gibbs Free Energy = -1.0101365895000E+03 + --- subroutine FORCE: Beginning Slope = -17.0012 + --- subroutine FORCE: End Slope = -16.2445 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- Na+ 5.000000E+03 4.950000E+03 -6.616232E+01 -6.651386E+01 - --- Cl- 5.000000E+03 4.950000E+03 -3.768766E+01 -3.686981E+01 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 1.879652E+03 1.987965E+03 -1.986003E+02 -1.994452E+02 - --- OH- 1.203483E+02 1.203483E+01 -9.196202E+01 -9.656442E+01 - --- OH 1.176683E-12 5.269410E-13 -1.272494E+02 -1.280528E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E+02 1.203483E+01 1.770351E+01 1.425959E+01 1.243418E+02 1.171404E+02 - --- H2O 0 2.256174E-20 2.256174E-21 -1.737938E+02 -1.760964E+02 2.480647E+01 2.334881E+01 - --- NaCl 1 1.842246E-52 2.309761E-50 -2.282275E+02 -2.233961E+02 -1.243775E+02 -1.200125E+02 - --- O2 1 1.544580E-35 3.593286E-35 -1.131234E+02 -1.122791E+02 -1.326384E+00 1.041560E+00 - --- NaCl(S) 1 0.000000E+00 5.000000E+01 -1.745168E+02 -1.745168E+02 -7.066681E+01 -7.113311E+01 - --- H2 0 3.609680E-13 3.609680E-14 -5.266126E+01 -5.496385E+01 9.004051E+01 8.782103E+01 - --- Norms of Delta G(): 8.626399E+01 8.310993E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- Na+ 5.000000E+00 4.950000E+00 -6.616232E+01 -6.651386E+01 + --- Cl- 5.000000E+00 4.950000E+00 -3.768766E+01 -3.686981E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- H2O(L) 1.879652E+00 1.987965E+00 -1.986003E+02 -1.994452E+02 + --- OH- 1.203483E-01 1.203483E-02 -9.196202E+01 -9.656442E+01 + --- OH 3.720999E-14 3.720999E-15 -1.237955E+02 -1.260981E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-01 1.203483E-02 1.770351E+01 1.425959E+01 1.243418E+02 1.171404E+02 + --- H2O 0 2.256174E-20 2.256174E-21 -1.668861E+02 -1.691887E+02 3.171423E+01 3.025656E+01 + --- NaCl 1 3.546703E-44 3.525211E-42 -2.022440E+02 -1.976449E+02 -9.839401E+01 -9.426122E+01 + --- O2 1 1.544580E-41 3.560203E-40 -1.200312E+02 -1.168935E+02 -2.204965E+01 -1.139150E+01 + --- NaCl(S) 1 0.000000E+00 5.000000E-02 -1.745168E+02 -1.745168E+02 -7.066681E+01 -7.113311E+01 + --- H2 0 1.860500E-14 1.860500E-15 -4.871886E+01 -5.102145E+01 1.008907E+02 9.567274E+01 + --- Norms of Delta G(): 8.347351E+01 7.944125E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 1.1912035E+04 - --- air = 4.0000000E+03 - --- NaCl(S) = 5.0000000E+01 + --- NaCl_electrolyte = 1.1912035E+01 + --- air = 4.0000000E+00 + --- NaCl(S) = 5.0000000E-02 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866972E+05 - --- Total New Dimensionless Gibbs Free Energy = -1.0101365895000E+06 + --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 + --- Total New Dimensionless Gibbs Free Energy = -1.0101365895000E+03 --- Increment counter increased, step is accepted: 1 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -652,65 +652,65 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E+01 -1.2035E+01 1.1714E+02 | Delta damped from -847.23 to -12.0348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-21 0.0000E+00 2.3349E+01 | Skipped: IC = 0 and DG >0: 2.335E+01 - --- NaCl 2.3098E-50 2.7720E-48 -1.2001E+02 | Normal Calc - --- O2 3.5933E-35 0.0000E+00 1.0416E+00 | Skipped: IC = 0 and DG >0: 1.042E+00 - --- NaCl(S) 5.0000E+01 4.9500E+03 -7.1133E+01 | Delta damped from 176054 to 4950 due to component 0 ( Na+) going neg - --- H2 3.6097E-14 -3.6097E-14 8.7821E+01 | Delta damped from -2.6347e-13 to -3.60968e-14 due to H2 going negative + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-02 -1.2035E-02 1.1714E+02 | Delta damped from -0.84723 to -0.0120348 due to component 4 ( OH-) going neg + --- H2O 2.2562E-21 0.0000E+00 3.0257E+01 | Skipped: IC = 0 and DG >0: 3.026E+01 + --- NaCl 3.5252E-42 3.3229E-40 -9.4261E+01 | Normal Calc + --- O2 3.5602E-40 4.0556E-39 -1.1391E+01 | Normal Calc + --- NaCl(S) 5.0000E-02 4.9500E+00 -7.1133E+01 | Delta damped from 176.054 to 4.95 due to component 0 ( Na+) going neg + --- H2 1.8605E-15 -1.8605E-15 9.5673E+01 | Delta damped from -5.9333e-14 to -1.8605e-15 due to component 5 ( OH) going neg ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- Major species changed to minor: H+ - --- H+ 0 1.2035E+01 1.2035E+00-1.0831E+01 | initial nonpos moles= 0.000E+00 + --- H+ 0 1.2035E-02 1.2035E-03-1.0831E-02 | initial nonpos kmoles= 0.000E+00 --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered - --- NaCl 0 2.3098E-50 2.3098E-50 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-35 3.5933E-35 0.0000E+00 | minor species not considered - --- NaCl(S) 1 5.0000E+01 2.5250E+03 2.4750E+03 | Line Search reduced step size from 4950 to 2475 + --- NaCl 0 3.5252E-42 3.5252E-42 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-40 3.5602E-40 0.0000E+00 | minor species not considered + --- NaCl(S) 1 5.0000E-02 2.5250E+00 2.4750E+00 | Line Search reduced step size from 4.95 to 2.475 --- Major species changed to minor: H2 - --- H2 0 3.6097E-14 3.6097E-15-3.2487E-14 | initial nonpos moles= 0.000E+00 - --- Na+ c 4.9500E+03 2.4750E+03-2.4750E+03 | - --- Cl- c 4.9500E+03 2.4750E+03-2.4750E+03 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9880E+03 1.9988E+03 1.0831E+01 | - --- OH- c 1.2035E+01 1.2035E+00-1.0831E+01 | - --- OH c 5.2694E-13 4.6197E-13-6.4974E-14 | + --- H2 0 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00 + --- Na+ c 4.9500E+00 2.4750E+00-2.4750E+00 | + --- Cl- c 4.9500E+00 2.4750E+00-2.4750E+00 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9880E+00 1.9988E+00 1.0831E-02 | + --- OH- c 1.2035E-02 1.2035E-03-1.0831E-02 | + --- OH c 3.7210E-15 3.7210E-16-3.3489E-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 = -1.0101365895000E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.1714444228373E+06 - --- subroutine FORCE: Beginning Slope = -177323 - --- subroutine FORCE: End Slope = -100667 + --- Total Old Dimensionless Gibbs Free Energy = -1.0101365895000E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.1714444228373E+03 + --- subroutine FORCE: Beginning Slope = -177.323 + --- subroutine FORCE: End Slope = -100.667 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- Na+ 4.950000E+03 2.475000E+03 -6.651386E+01 -8.195038E+01 - --- Cl- 4.950000E+03 2.475000E+03 -3.686981E+01 -5.219644E+01 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 1.987965E+03 1.998797E+03 -1.994452E+02 -1.533394E+02 - --- OH- 1.203483E+01 1.203483E+00 -9.656442E+01 -9.615932E+01 - --- OH 5.269410E-13 4.619667E-13 -1.280528E+02 -1.281844E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E+01 1.203483E+00 1.425959E+01 1.214385E+01 1.171404E+02 6.932389E+01 - --- H2O 0 2.256174E-21 2.256174E-21 -1.760964E+02 -1.760964E+02 2.334881E+01 -2.275706E+01 - --- NaCl 0 2.309761E-50 2.309761E-50 -2.233961E+02 -2.233961E+02 -1.200125E+02 -8.924931E+01 - --- O2 0 3.593286E-35 3.593286E-35 -1.122791E+02 -1.122791E+02 1.041560E+00 9.377968E+01 - --- NaCl(S) 1 5.000000E+01 2.525000E+03 -1.745168E+02 -1.745168E+02 -7.113311E+01 -4.036997E+01 - --- H2 0 3.609680E-14 3.609680E-15 -5.496385E+01 -5.726643E+01 8.782103E+01 -6.956487E+00 - --- Norms of Delta G(): 8.310993E+01 6.293102E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- Na+ 4.950000E+00 2.475000E+00 -6.651386E+01 -8.195038E+01 + --- Cl- 4.950000E+00 2.475000E+00 -3.686981E+01 -5.219644E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- H2O(L) 1.987965E+00 1.998797E+00 -1.994452E+02 -1.533394E+02 + --- OH- 1.203483E-02 1.203483E-03 -9.656442E+01 -9.615932E+01 + --- OH 3.720999E-15 3.720999E-16 -1.260981E+02 -1.284007E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-02 1.203483E-03 1.425959E+01 1.214385E+01 1.171404E+02 6.932389E+01 + --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 3.025656E+01 -1.584931E+01 + --- NaCl 0 3.525211E-42 3.525211E-42 -1.976449E+02 -1.976449E+02 -9.426122E+01 -6.349808E+01 + --- O2 0 3.560203E-40 3.560203E-40 -1.168935E+02 -1.168935E+02 -1.139150E+01 9.003058E+01 + --- NaCl(S) 1 5.000000E-02 2.525000E+00 -1.745168E+02 -1.745168E+02 -7.113311E+01 -4.036997E+01 + --- H2 0 1.860500E-15 1.860500E-16 -5.102145E+01 -5.332403E+01 9.567274E+01 -3.446752E+00 + --- Norms of Delta G(): 7.944125E+01 5.602995E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 6.9512035E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 2.5250000E+03 + --- NaCl_electrolyte = 6.9512035E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 2.5250000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.0101365895000E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.1714444228373E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.0101365895000E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.1714444228373E+03 --- Increment counter increased, step is accepted: 2 --- Normal element abundance check - passed --- Get a new basis because NaCl(S) is better than comp Na+ and share nonzero stoic: -1.0 @@ -734,23 +734,23 @@ VCS CALCULATION METHOD --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- N2 ( 4e+03) replaces Na+ ( 2.5e+03) as component 0 - --- NaCl(S) ( 2.5e+03) replaces Cl- ( 2.5e+03) as component 1 - --- Na+ ( 2.5e+03) remains as component 2 - --- H2O(L) ( 2e+03) remains as component 3 - --- OH- ( 1.2) remains as component 4 - --- OH ( 4.6e-13) remains as component 5 + --- N2 ( 4) replaces Na+ ( 2.5) as component 0 + --- NaCl(S) ( 2.5) replaces Cl- ( 2.5) as component 1 + --- Na+ ( 2.5) remains as component 2 + --- H2O(L) ( 2) remains as component 3 + --- OH- ( 0.0012) remains as component 4 + --- OH ( 3.7e-16) remains 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: 4e+03 2.52e+03 2.48e+03 2e+03 1.2 4.62e-13 0 + --- Components Moles: 4 2.52 2.48 2 0.0012 3.72e-16 0 --- NonComponent| Moles | N2 NaCl(S) Na+ H2O(L) OH- OH CO2 - --- 7 H+ | 1.2| -0.00 -0.00 0.00 -1.00 1.00 -0.00 -0.00 + --- 7 H+ | 0.0012| -0.00 -0.00 0.00 -1.00 1.00 -0.00 -0.00 --- 8 H2O | 2.26e-21| -0.00 -0.00 0.00 -1.00 -0.00 -0.00 -0.00 - --- 9 NaCl | 2.31e-50| -0.00 -1.00 0.00 0.00 -0.00 -0.00 -0.00 - --- 10 O2 | 3.59e-35| -0.00 -0.00 0.00 2.00 -0.00 -4.00 -0.00 - --- 11 Cl- | 2.48e+03| -0.00 -1.00 1.00 0.00 -0.00 -0.00 -0.00 - --- 12 H2 | 3.61e-15| -0.00 -0.00 0.00 -2.00 -0.00 2.00 -0.00 + --- 9 NaCl | 3.53e-42| -0.00 -1.00 0.00 0.00 -0.00 -0.00 -0.00 + --- 10 O2 | 3.56e-40| -0.00 -0.00 0.00 2.00 -0.00 -4.00 -0.00 + --- 11 Cl- | 2.48| -0.00 -1.00 1.00 0.00 -0.00 -0.00 -0.00 + --- 12 H2 | 1.86e-16| -0.00 -0.00 0.00 -2.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- --- Minor species changed to major: H2O --- Minor species changed to major: NaCl @@ -765,65 +765,65 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E+00 -1.2035E+00 6.9324E+01 | Delta damped from -40.3088 to -1.20348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-21 5.1344E-20 -2.2757E+01 | Normal Calc - --- NaCl 2.3098E-50 1.1290E-48 -4.8879E+01 | Normal Calc - --- O2 3.5933E-35 -3.5933E-35 9.3780E+01 | Delta damped from -3.36977e-33 to -3.59329e-35 due to O2 going negative - --- Cl- 2.4750E+03 -1.7110E+03 4.0370E+01 | Normal calc: diag adjusted from 0.000232641 to 0.023594 due to act coeff - --- H2 3.6097E-15 2.4350E-14 -6.9565E+00 | Normal calc: diag adjusted from 2.85692e+14 to 2.85692e+14 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-03 -1.2035E-03 6.9324E+01 | Delta damped from -0.0403087 to -0.00120348 due to component 4 ( OH-) going neg + --- H2O 2.2562E-21 3.5759E-20 -1.5849E+01 | Normal Calc + --- NaCl 3.5252E-42 8.1531E-41 -2.3128E+01 | Normal Calc + --- O2 3.5602E-40 -3.5602E-40 9.0031E+01 | Delta damped from -3.20527e-38 to -3.5602e-40 due to O2 going negative + --- Cl- 2.4750E+00 -1.7110E+00 4.0370E+01 | Normal calc: diag adjusted from 0.232641 to 23.594 due to act coeff + --- H2 1.8605E-16 2.1376E-16 -3.4468E+00 | Normal calc: diag adjusted from 1.61247e+16 to 1.61247e+16 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- Major species changed to minor: H+ - --- H+ 0 1.2035E+00 1.2035E-01-1.0831E+00 | initial nonpos moles= 0.000E+00 - --- H2O 1 2.2562E-21 5.3600E-20 5.1344E-20 | Normal Major Calc - --- NaCl 1 2.3098E-50 1.1521E-48 1.1290E-48 | Normal Major Calc + --- H+ 0 1.2035E-03 1.2035E-04-1.0831E-03 | initial nonpos kmoles= 0.000E+00 + --- H2O 1 2.2562E-21 3.8015E-20 3.5759E-20 | Normal Major Calc + --- NaCl 1 3.5252E-42 8.5057E-41 8.1531E-41 | Normal Major Calc --- Major species changed to minor: O2 - --- O2 0 3.5933E-35 3.5933E-36-3.2340E-35 | initial nonpos moles= 0.000E+00 - --- Cl- 1 2.4750E+03 7.6397E+02-1.7110E+03 | Normal Major Calc - --- H2 1 3.6097E-15 2.7959E-14 2.4350E-14 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 2.5250E+03 4.2360E+03 1.7110E+03 | - --- Na+ c 2.4750E+03 7.6397E+02-1.7110E+03 | - --- H2O(L) c 1.9988E+03 1.9999E+03 1.0831E+00 | - --- OH- c 1.2035E+00 1.2035E-01-1.0831E+00 | - --- OH c 4.6197E-13 5.1067E-13 4.8699E-14 | + --- O2 0 3.5602E-40 3.5602E-41-3.2042E-40 | initial nonpos kmoles= 0.000E+00 + --- Cl- 1 2.4750E+00 7.6397E-01-1.7110E+00 | Normal Major Calc + --- H2 1 1.8605E-16 3.9981E-16 2.1376E-16 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 2.5250E+00 4.2360E+00 1.7110E+00 | + --- Na+ c 2.4750E+00 7.6397E-01-1.7110E+00 | + --- H2O(L) c 1.9988E+00 1.9999E+00 1.0831E-03 | + --- OH- c 1.2035E-03 1.2035E-04-1.0831E-03 | + --- OH c 3.7210E-16 7.9961E-16 4.2751E-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 = -1.1714444228373E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2106119897651E+06 - --- subroutine FORCE: Beginning Slope = -69149.2 - --- subroutine FORCE: End Slope = -13558.2 + --- Total Old Dimensionless Gibbs Free Energy = -1.1714444228373E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2106119897509E+03 + --- subroutine FORCE: Beginning Slope = -69.1492 + --- subroutine FORCE: End Slope = -13.5582 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 2.525000E+03 4.236028E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.475000E+03 7.639723E+02 -8.195038E+01 -9.818651E+01 - --- H2O(L) 1.998797E+03 1.999880E+03 -1.533394E+02 -1.259451E+02 - --- OH- 1.203483E+00 1.203483E-01 -9.615932E+01 -9.745470E+01 - --- OH 4.619667E-13 5.106660E-13 -1.281844E+02 -1.280842E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E+00 1.203483E-01 1.214385E+01 8.612743E-01 6.932389E+01 2.935168E+01 - --- H2O 1 2.256174E-21 5.360007E-20 -1.760964E+02 -1.729285E+02 -2.275706E+01 -4.698343E+01 - --- NaCl 1 2.309761E-50 1.152094E-48 -2.233961E+02 -2.194865E+02 -4.887934E+01 -4.496974E+01 - --- O2 0 3.593286E-35 3.593286E-36 -1.122791E+02 -1.145817E+02 9.377968E+01 1.458647E+02 - --- Cl- 1 2.475000E+03 7.639723E+02 -5.219644E+01 -6.842487E+01 4.036997E+01 7.905404E+00 - --- H2 1 3.609680E-15 2.795933E-14 -5.726643E+01 -5.521930E+01 -6.956487E+00 -5.949740E+01 - --- Norms of Delta G(): 5.505396E+01 7.067554E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 2.525000E+00 4.236028E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.475000E+00 7.639723E-01 -8.195038E+01 -9.818651E+01 + --- H2O(L) 1.998797E+00 1.999880E+00 -1.533394E+02 -1.259451E+02 + --- OH- 1.203483E-03 1.203483E-04 -9.615932E+01 -9.745470E+01 + --- OH 3.720999E-16 7.996120E-16 -1.284007E+02 -1.276357E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-03 1.203483E-04 1.214385E+01 8.612743E-01 6.932389E+01 2.935168E+01 + --- H2O 1 2.256174E-21 3.801497E-20 -1.691887E+02 -1.663643E+02 -1.584931E+01 -4.041925E+01 + --- NaCl 1 3.525211E-42 8.505668E-41 -1.976449E+02 -1.944615E+02 -2.312811E+01 -1.994473E+01 + --- O2 0 3.560203E-40 3.560203E-41 -1.168935E+02 -1.191961E+02 9.003058E+01 1.394566E+02 + --- Cl- 1 2.475000E+00 7.639723E-01 -5.219644E+01 -6.842487E+01 4.036997E+01 7.905404E+00 + --- H2 1 1.860500E-16 3.998060E-16 -5.332403E+01 -5.255907E+01 -3.446752E+00 -5.594035E+01 + --- Norms of Delta G(): 5.056190E+01 6.523420E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 3.5280650E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.2360277E+03 + --- NaCl_electrolyte = 3.5280650E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.2360277E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.1714444228373E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2106119897651E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.1714444228373E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2106119897509E+03 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -838,64 +838,64 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-01 -1.2035E-01 2.9352E+01 | Delta damped from -1.76456 to -0.120348 due to component 4 ( OH-) going neg - --- H2O 5.3600E-20 2.5183E-18 -4.6983E+01 | Normal Calc - --- NaCl 1.1521E-48 5.1809E-47 -4.4970E+01 | Normal Calc - --- O2 3.5933E-36 0.0000E+00 1.4586E+02 | Skipped: IC = 0 and DG >0: 1.459E+02 - --- Cl- 7.6397E+02 -5.3368E+02 7.9054E+00 | Normal calc: diag adjusted from 0.00148413 to 0.0148131 due to act coeff - --- H2 2.7959E-14 1.3646E-12 -5.9497E+01 | Normal calc: diag adjusted from 4.35991e+13 to 4.35991e+13 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-04 -1.2035E-04 2.9352E+01 | Delta damped from -0.00176456 to -0.000120348 due to component 4 ( OH-) going neg + --- H2O 3.8015E-20 1.5365E-18 -4.0419E+01 | Normal Calc + --- NaCl 8.5057E-41 1.6964E-39 -1.9945E+01 | Normal Calc + --- O2 3.5602E-41 0.0000E+00 1.3946E+02 | Skipped: IC = 0 and DG >0: 1.395E+02 + --- Cl- 7.6397E-01 -5.3368E-01 7.9054E+00 | Normal calc: diag adjusted from 1.48413 to 14.8131 due to act coeff + --- H2 3.9981E-16 7.4551E-15 -5.5940E+01 | Normal calc: diag adjusted from 7.50364e+15 to 7.50364e+15 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- Major species changed to minor: H+ - --- H+ 0 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos moles= 0.000E+00 - --- H2O 0 5.3600E-20 5.3600E-20 0.0000E+00 | minor species not considered - --- NaCl 0 1.1521E-48 1.1521E-48 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-36 3.5933E-36 0.0000E+00 | minor species not considered - --- Cl- 1 7.6397E+02 2.3030E+02-5.3368E+02 | Normal Major Calc - --- H2 1 2.7959E-14 1.3926E-12 1.3646E-12 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.2360E+03 4.7697E+03 5.3368E+02 | - --- Na+ c 7.6397E+02 2.3030E+02-5.3368E+02 | - --- H2O(L) c 1.9999E+03 2.0000E+03 1.0831E-01 | - --- OH- c 1.2035E-01 1.2035E-02-1.0831E-01 | - --- OH c 5.1067E-13 3.2400E-12 2.7293E-12 | + --- H+ 0 1.2035E-04 1.2035E-05-1.0831E-04 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 3.8015E-20 3.8015E-20 0.0000E+00 | minor species not considered + --- NaCl 0 8.5057E-41 8.5057E-41 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-41 3.5602E-41 0.0000E+00 | minor species not considered + --- Cl- 1 7.6397E-01 2.3030E-01-5.3368E-01 | Normal Major Calc + --- H2 1 3.9981E-16 7.8549E-15 7.4551E-15 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.2360E+00 4.7697E+00 5.3368E-01 | + --- Na+ c 7.6397E-01 2.3030E-01-5.3368E-01 | + --- H2O(L) c 1.9999E+00 2.0000E+00 1.0831E-04 | + --- OH- c 1.2035E-04 1.2035E-05-1.0831E-04 | + --- OH c 7.9961E-16 1.5710E-14 1.4910E-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 = -1.2106119897651E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127707270704E+06 - --- subroutine FORCE: Beginning Slope = -4222.11 - --- subroutine FORCE: End Slope = -63.6751 + --- Total Old Dimensionless Gibbs Free Energy = -1.2106119897509E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127707270703E+03 + --- subroutine FORCE: Beginning Slope = -4.22211 + --- subroutine FORCE: End Slope = -0.0636751 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.236028E+03 4.769705E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 7.639723E+02 2.302954E+02 -9.818651E+01 -1.020814E+02 - --- H2O(L) 1.999880E+03 1.999988E+03 -1.259451E+02 -1.240164E+02 - --- OH- 1.203483E-01 1.203483E-02 -9.745470E+01 -1.000912E+02 - --- OH 5.106660E-13 3.239958E-12 -1.280842E+02 -1.262366E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-01 1.203483E-02 8.612743E-01 -6.369208E+00 2.935168E+01 1.755602E+01 - --- H2O 0 5.360007E-20 5.360007E-20 -1.729285E+02 -1.729285E+02 -4.698343E+01 -4.891215E+01 - --- NaCl 0 1.152094E-48 1.152094E-48 -2.194865E+02 -2.194865E+02 -4.496974E+01 -4.496974E+01 - --- O2 0 3.593286E-36 3.593286E-36 -1.145817E+02 -1.145817E+02 1.458647E+02 1.423317E+02 - --- Cl- 1 7.639723E+02 2.302954E+02 -6.842487E+01 -7.231959E+01 7.905404E+00 1.157509E-01 - --- H2 1 2.795933E-14 1.392605E-12 -5.521930E+01 -5.131112E+01 -5.949740E+01 -5.575146E+01 - --- Norms of Delta G(): 7.067554E+01 6.842204E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.236028E+00 4.769705E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 7.639723E-01 2.302954E-01 -9.818651E+01 -1.020814E+02 + --- H2O(L) 1.999880E+00 1.999988E+00 -1.259451E+02 -1.240164E+02 + --- OH- 1.203483E-04 1.203483E-05 -9.745470E+01 -1.000912E+02 + --- OH 7.996120E-16 1.570980E-14 -1.276357E+02 -1.246578E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-04 1.203483E-05 8.612743E-01 -6.369208E+00 2.935168E+01 1.755602E+01 + --- H2O 0 3.801497E-20 3.801497E-20 -1.663643E+02 -1.663643E+02 -4.041925E+01 -4.234797E+01 + --- NaCl 0 8.505668E-41 8.505668E-41 -1.944615E+02 -1.944615E+02 -1.994473E+01 -1.994473E+01 + --- O2 0 3.560203E-41 3.560203E-41 -1.191961E+02 -1.191961E+02 1.394566E+02 1.314024E+02 + --- Cl- 1 7.639723E-01 2.302954E-01 -6.842487E+01 -7.231959E+01 7.905404E+00 1.157509E-01 + --- H2 1 3.998060E-16 7.854902E-15 -5.255907E+01 -4.958116E+01 -5.594035E+01 -5.086405E+01 + --- Norms of Delta G(): 6.523420E+01 6.103703E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4606029E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7697046E+03 + --- NaCl_electrolyte = 2.4606029E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7697046E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2106119897651E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127707270704E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2106119897509E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127707270703E+03 --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -906,63 +906,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-02 0.0000E+00 1.7556E+01 | Skipped: IC = 0 and DG >0: 1.756E+01 - --- H2O 5.3600E-20 2.6217E-18 -4.8912E+01 | Normal Calc - --- NaCl 1.1521E-48 5.1809E-47 -4.4970E+01 | Normal Calc - --- O2 3.5933E-36 0.0000E+00 1.4233E+02 | Skipped: IC = 0 and DG >0: 1.423E+02 - --- Cl- 2.3030E+02 -7.1963E+00 1.1575E-01 | Normal calc: diag adjusted from 0.00705888 to 0.0160847 due to act coeff - --- H2 1.3926E-12 2.8552E-11 -5.5751E+01 | Normal calc: diag adjusted from 1.95266e+12 to 1.95266e+12 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-05 0.0000E+00 1.7556E+01 | Skipped: IC = 0 and DG >0: 1.756E+01 + --- H2O 3.8015E-20 1.6099E-18 -4.2348E+01 | Normal Calc + --- NaCl 8.5057E-41 1.6964E-39 -1.9945E+01 | Normal Calc + --- O2 3.5602E-41 0.0000E+00 1.3140E+02 | Skipped: IC = 0 and DG >0: 1.314E+02 + --- Cl- 2.3030E-01 -7.1963E-03 1.1575E-01 | Normal calc: diag adjusted from 7.05888 to 16.0847 due to act coeff + --- H2 7.8549E-15 1.3318E-13 -5.0864E+01 | Normal calc: diag adjusted from 3.81927e+14 to 3.81927e+14 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 0 1.2035E-02 1.2035E-02 0.0000E+00 | minor species not considered - --- H2O 0 5.3600E-20 5.3600E-20 0.0000E+00 | minor species not considered - --- NaCl 0 1.1521E-48 1.1521E-48 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-36 3.5933E-36 0.0000E+00 | minor species not considered - --- Cl- 1 2.3030E+02 2.2314E+02-7.1597E+00 | Line Search reduced step size from -7.19634 to -7.15967 - --- H2 1 1.3926E-12 2.9944E-11 2.8552E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7697E+03 4.7769E+03 7.1597E+00 | - --- Na+ c 2.3030E+02 2.2314E+02-7.1597E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.7103E-11 | - --- OH- c 1.2035E-02 1.2035E-02 0.0000E+00 | - --- OH c 3.2400E-12 6.0343E-11 5.7103E-11 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 0 1.2035E-05 1.2035E-05 0.0000E+00 | minor species not considered + --- H2O 0 3.8015E-20 3.8015E-20 0.0000E+00 | minor species not considered + --- NaCl 0 8.5057E-41 8.5057E-41 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-41 3.5602E-41 0.0000E+00 | minor species not considered + --- Cl- 1 2.3030E-01 2.2314E-01-7.1597E-03 | Line Search reduced step size from -0.00719634 to -0.00715967 + --- H2 1 7.8549E-15 1.4103E-13 1.3318E-13 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7697E+00 4.7769E+00 7.1597E-03 | + --- Na+ c 2.3030E-01 2.2314E-01-7.1597E-03 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.6635E-13 | + --- OH- c 1.2035E-05 1.2035E-05 0.0000E+00 | + --- OH c 1.5710E-14 2.8206E-13 2.6635E-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 = -1.2127707270704E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127711421602E+06 - --- subroutine FORCE: Beginning Slope = -0.828738 - --- subroutine FORCE: End Slope = -2.2127e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270703E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127711421602E+03 + --- subroutine FORCE: Beginning Slope = -0.000828738 + --- subroutine FORCE: End Slope = -2.21314e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.769705E+03 4.776864E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.302954E+02 2.231357E+02 -1.020814E+02 -1.021393E+02 - --- H2O(L) 1.999988E+03 1.999988E+03 -1.240164E+02 -1.240033E+02 - --- OH- 1.203483E-02 1.203483E-02 -1.000912E+02 -1.000943E+02 - --- OH 3.239958E-12 6.034298E-11 -1.262366E+02 -1.233121E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-02 1.203483E-02 -6.369208E+00 -6.438843E+00 1.755602E+01 1.747012E+01 - --- H2O 0 5.360007E-20 5.360007E-20 -1.729285E+02 -1.729285E+02 -4.891215E+01 -4.892527E+01 - --- NaCl 0 1.152094E-48 1.152094E-48 -2.194865E+02 -2.194865E+02 -4.496974E+01 -4.496974E+01 - --- O2 0 3.593286E-36 3.593286E-36 -1.145817E+02 -1.145817E+02 1.423317E+02 1.306600E+02 - --- Cl- 1 2.302954E+02 2.231357E+02 -7.231959E+01 -7.237746E+01 1.157509E-01 3.090322E-06 - --- H2 1 1.392605E-12 2.994412E-11 -5.131112E+01 -4.824296E+01 -5.575146E+01 -4.686058E+01 - --- Norms of Delta G(): 6.842204E+01 6.323122E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.769705E+00 4.776864E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.302954E-01 2.231357E-01 -1.020814E+02 -1.021393E+02 + --- H2O(L) 1.999988E+00 1.999988E+00 -1.240164E+02 -1.240033E+02 + --- OH- 1.203483E-05 1.203483E-05 -1.000912E+02 -1.000943E+02 + --- OH 1.570980E-14 2.820646E-13 -1.246578E+02 -1.217700E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-05 1.203483E-05 -6.369208E+00 -6.438843E+00 1.755602E+01 1.747012E+01 + --- H2O 0 3.801497E-20 3.801497E-20 -1.663643E+02 -1.663643E+02 -4.234797E+01 -4.236109E+01 + --- NaCl 0 8.505668E-41 8.505668E-41 -1.944615E+02 -1.944615E+02 -1.994473E+01 -1.994473E+01 + --- O2 0 3.560203E-41 3.560203E-41 -1.191961E+02 -1.191961E+02 1.314024E+02 1.198773E+02 + --- Cl- 1 2.302954E-01 2.231357E-01 -7.231959E+01 -7.237746E+01 1.157509E-01 3.090332E-06 + --- H2 1 7.854902E-15 1.410323E-13 -4.958116E+01 -4.669331E+01 -5.086405E+01 -4.222674E+01 + --- Norms of Delta G(): 6.103703E+01 5.575409E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462835E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7768643E+03 + --- NaCl_electrolyte = 2.4462835E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7768643E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270704E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127711421602E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270703E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127711421602E+03 --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -975,64 +975,64 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-02 0.0000E+00 1.7470E+01 | Skipped: IC = 0 and DG >0: 1.747E+01 - --- H2O 5.3600E-20 2.6224E-18 -4.8925E+01 | Normal Calc - --- NaCl 1.1521E-48 5.1809E-47 -4.4970E+01 | Normal Calc - --- O2 3.5933E-36 0.0000E+00 1.3066E+02 | Skipped: IC = 0 and DG >0: 1.307E+02 - --- Cl- 2.2314E+02 -1.9016E-04 3.0903E-06 | Normal calc: diag adjusted from 0.00732802 to 0.0162509 due to act coeff - --- H2 2.9944E-11 4.7009E-10 -4.6861E+01 | Normal calc: diag adjusted from 9.96833e+10 to 9.96833e+10 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-05 0.0000E+00 1.7470E+01 | Skipped: IC = 0 and DG >0: 1.747E+01 + --- H2O 3.8015E-20 1.6104E-18 -4.2361E+01 | Normal Calc + --- NaCl 8.5057E-41 1.6964E-39 -1.9945E+01 | Normal Calc + --- O2 3.5602E-41 0.0000E+00 1.1988E+02 | Skipped: IC = 0 and DG >0: 1.199E+02 + --- Cl- 2.2314E-01 -1.9016E-07 3.0903E-06 | Normal calc: diag adjusted from 7.32802 to 16.2509 due to act coeff + --- H2 1.4103E-13 1.9851E-12 -4.2227E+01 | Normal calc: diag adjusted from 2.12717e+13 to 2.12717e+13 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 0 1.2035E-02 1.2035E-07-1.2035E-02 | minor species alternative calc - --- H2O 0 5.3600E-20 5.3600E-18 5.3064E-18 | minor species alternative calc - --- NaCl 0 1.1521E-48 1.1521E-46 1.1406E-46 | minor species alternative calc - --- O2 0 3.5933E-36 3.5933E-41-3.5933E-36 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02-1.9016E-04 | Line Search reduced step size from -0.000190163 to -0.000190163 - --- H2 1 2.9944E-11 5.0004E-10 4.7009E-10 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 1.9016E-04 | - --- Na+ c 2.2314E+02 2.2314E+02-1.9016E-04 | - --- H2O(L) c 2.0000E+03 2.0000E+03 1.2035E-02 | - --- OH- c 1.2035E-02 1.2035E-07-1.2035E-02 | - --- OH c 6.0343E-11 1.0005E-09 9.4019E-10 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 0 1.2035E-05 1.2035E-10-1.2035E-05 | minor species alternative calc + --- H2O 0 3.8015E-20 3.8015E-18 3.7635E-18 | minor species alternative calc + --- NaCl 0 8.5057E-41 8.5057E-39 8.4206E-39 | minor species alternative calc + --- O2 0 3.5602E-41 3.5602E-46-3.5602E-41 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01-1.9016E-07 | Line Search reduced step size from -1.90164e-07 to -1.90164e-07 + --- H2 1 1.4103E-13 2.1261E-12 1.9851E-12 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 1.9016E-07 | + --- Na+ c 2.2314E-01 2.2314E-01-1.9016E-07 | + --- H2O(L) c 2.0000E+00 2.0000E+00 1.2035E-05 | + --- OH- c 1.2035E-05 1.2035E-10-1.2035E-05 | + --- OH c 2.8206E-13 4.2523E-12 3.9702E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Reduction in step size due to component OH- going negative = 9.900E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713275871E+06 - --- subroutine FORCE: Beginning Slope = -0.208148 - --- subroutine FORCE: End Slope = -0.0984108 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713275871E+03 + --- subroutine FORCE: Beginning Slope = -0.000208148 + --- subroutine FORCE: End Slope = -9.84108e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776864E+03 4.776864E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231357E+02 2.231356E+02 -1.021393E+02 -1.021394E+02 - --- H2O(L) 1.999988E+03 2.000000E+03 -1.240033E+02 -1.240032E+02 - --- OH- 1.203483E-02 1.203483E-04 -1.000943E+02 -1.046995E+02 - --- OH 6.034298E-11 9.911396E-10 -1.233121E+02 -1.205133E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-02 1.203483E-04 -6.438843E+00 -1.104401E+01 1.747012E+01 8.259761E+00 - --- H2O 0 5.360007E-20 5.306995E-18 -1.729285E+02 -1.683333E+02 -4.892527E+01 -4.433007E+01 - --- NaCl 0 1.152094E-48 1.140699E-46 -2.194865E+02 -2.148913E+02 -4.496974E+01 -4.037450E+01 - --- O2 0 3.593286E-36 3.593286E-38 -1.145817E+02 -1.191869E+02 1.306600E+02 1.148597E+02 - --- Cl- 1 2.231357E+02 2.231356E+02 -7.237746E+01 -7.237754E+01 3.090322E-06 -1.424915E-04 - --- H2 1 2.994412E-11 4.953424E-10 -4.824296E+01 -4.543705E+01 -4.686058E+01 -3.845710E+01 - --- Norms of Delta G(): 6.323122E+01 5.527986E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776864E+00 4.776864E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231357E-01 2.231356E-01 -1.021393E+02 -1.021394E+02 + --- H2O(L) 1.999988E+00 2.000000E+00 -1.240033E+02 -1.240032E+02 + --- OH- 1.203483E-05 1.203483E-07 -1.000943E+02 -1.046995E+02 + --- OH 2.820646E-13 4.212624E-12 -1.217700E+02 -1.190663E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-05 1.203483E-07 -6.438843E+00 -1.104401E+01 1.747012E+01 8.259761E+00 + --- H2O 0 3.801497E-20 3.763899E-18 -1.663643E+02 -1.617691E+02 -4.236109E+01 -3.776588E+01 + --- NaCl 0 8.505668E-41 8.421545E-39 -1.944615E+02 -1.898663E+02 -1.994473E+01 -1.534950E+01 + --- O2 0 3.560203E-41 3.560203E-43 -1.191961E+02 -1.238013E+02 1.198773E+02 1.044573E+02 + --- Cl- 1 2.231357E-01 2.231356E-01 -7.237746E+01 -7.237754E+01 3.090332E-06 -1.424915E-04 + --- H2 1 1.410323E-13 2.106312E-12 -4.669331E+01 -4.398960E+01 -4.222674E+01 -3.411568E+01 + --- Norms of Delta G(): 5.575409E+01 4.796753E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462712E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7768644E+03 + --- NaCl_electrolyte = 2.4462712E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7768644E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713275871E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713275871E+03 --- Increment counter increased, step is accepted: 6 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1045,64 +1045,64 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-04 -1.2035E-04 8.2598E+00 | Delta damped from -0.000497024 to -0.000120348 due to component 4 ( OH-) going neg - --- H2O 5.3070E-18 2.3526E-16 -4.4330E+01 | Normal Calc - --- NaCl 1.1407E-46 4.6055E-45 -4.0375E+01 | Normal Calc - --- O2 3.5933E-38 0.0000E+00 1.1486E+02 | Skipped: IC = 0 and DG >0: 1.149E+02 - --- Cl- 2.2314E+02 8.7683E-03 -1.4249E-04 | Normal calc: diag adjusted from 0.00732802 to 0.0162508 due to act coeff - --- H2 4.9534E-10 6.3518E-09 -3.8457E+01 | Normal calc: diag adjusted from 6.05456e+09 to 6.05456e+09 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-07 -1.2035E-07 8.2598E+00 | Delta damped from -4.97024e-07 to -1.20348e-07 due to component 4 ( OH-) going neg + --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc + --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc + --- O2 3.5602E-43 0.0000E+00 1.0446E+02 | Skipped: IC = 0 and DG >0: 1.045E+02 + --- Cl- 2.2314E-01 8.7683E-06 -1.4249E-04 | Normal calc: diag adjusted from 7.32802 to 16.2508 due to act coeff + --- H2 2.1063E-12 2.3953E-11 -3.4116E+01 | Normal calc: diag adjusted from 1.42429e+12 to 1.42429e+12 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- Major species changed to minor: H+ - --- H+ 0 1.2035E-04 1.2035E-05-1.0831E-04 | initial nonpos moles= 0.000E+00 - --- H2O 0 5.3070E-18 5.3070E-18 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-46 1.1407E-46 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-38 3.5933E-38 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02 8.7683E-03 | Normal Major Calc - --- H2 1 4.9534E-10 6.8471E-09 6.3518E-09 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-8.7683E-03 | - --- Na+ c 2.2314E+02 2.2314E+02 8.7683E-03 | - --- H2O(L) c 2.0000E+03 2.0000E+03 1.0830E-04 | - --- OH- c 1.2035E-04 1.2035E-05-1.0831E-04 | - --- OH c 9.9114E-10 1.3695E-08 1.2704E-08 | + --- H+ 0 1.2035E-07 1.2035E-08-1.0831E-07 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 3.7639E-18 3.7639E-18 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-39 8.4215E-39 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-43 3.5602E-43 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 8.7683E-06 | Normal Major Calc + --- H2 1 2.1063E-12 2.6059E-11 2.3953E-11 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-8.7683E-06 | + --- Na+ c 2.2314E-01 2.2314E-01 8.7683E-06 | + --- H2O(L) c 2.0000E+00 2.0000E+00 1.0827E-07 | + --- OH- c 1.2035E-07 1.2035E-08-1.0831E-07 | + --- OH c 4.2126E-12 5.2118E-11 4.7906E-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 = -1.2127713275871E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283213E+06 - --- subroutine FORCE: Beginning Slope = -0.000896137 - --- subroutine FORCE: End Slope = -0.000396059 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275871E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283219E+03 + --- subroutine FORCE: Beginning Slope = -8.9671e-07 + --- subroutine FORCE: End Slope = -3.96501e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776864E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231356E+02 2.231443E+02 -1.021394E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240032E+02 -1.240033E+02 - --- OH- 1.203483E-04 1.203483E-05 -1.046995E+02 -1.070020E+02 - --- OH 9.911396E-10 1.369465E-08 -1.205133E+02 -1.178874E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-04 1.203483E-05 -1.104401E+01 -1.334651E+01 8.259761E+00 3.654696E+00 - --- H2O 0 5.306995E-18 5.306995E-18 -1.683333E+02 -1.683333E+02 -4.433007E+01 -4.433005E+01 - --- NaCl 0 1.140699E-46 1.140699E-46 -2.148913E+02 -2.148913E+02 -4.037450E+01 -4.037450E+01 - --- O2 0 3.593286E-38 3.593286E-38 -1.191869E+02 -1.191869E+02 1.148597E+02 1.043560E+02 - --- Cl- 1 2.231356E+02 2.231443E+02 -7.237754E+01 -7.237747E+01 -1.424915E-04 -1.296550E-06 - --- H2 1 4.953424E-10 6.847096E-09 -4.543705E+01 -4.281071E+01 -3.845710E+01 -3.057892E+01 - --- Norms of Delta G(): 5.527986E+01 5.071795E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776864E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231356E-01 2.231443E-01 -1.021394E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240032E+02 -1.240033E+02 + --- OH- 1.203483E-07 1.203483E-08 -1.046995E+02 -1.070020E+02 + --- OH 4.212624E-12 5.211813E-11 -1.190663E+02 -1.165508E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-07 1.203483E-08 -1.104401E+01 -1.334651E+01 8.259761E+00 3.654696E+00 + --- H2O 0 3.763899E-18 3.763899E-18 -1.617691E+02 -1.617691E+02 -3.776588E+01 -3.776587E+01 + --- NaCl 0 8.421545E-39 8.421545E-39 -1.898663E+02 -1.898663E+02 -1.534950E+01 -1.534950E+01 + --- O2 0 3.560203E-43 3.560203E-43 -1.238013E+02 -1.238013E+02 1.044573E+02 9.439558E+01 + --- Cl- 1 2.231356E-01 2.231443E-01 -7.237754E+01 -7.237747E+01 -1.424915E-04 -1.296486E-06 + --- H2 1 2.106312E-12 2.605907E-11 -4.398960E+01 -4.147417E+01 -3.411568E+01 -2.656937E+01 + --- Norms of Delta G(): 4.796753E+01 4.338141E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462887E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7768557E+03 + --- NaCl_electrolyte = 2.4462887E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7768557E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275871E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283213E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275871E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283219E+03 --- Increment counter increased, step is accepted: 7 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1113,63 +1113,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-05 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 - --- H2O 5.3070E-18 2.3526E-16 -4.4330E+01 | Normal Calc - --- NaCl 1.1407E-46 4.6055E-45 -4.0375E+01 | Normal Calc - --- O2 3.5933E-38 0.0000E+00 1.0436E+02 | Skipped: IC = 0 and DG >0: 1.044E+02 - --- Cl- 2.2314E+02 7.9785E-05 -1.2965E-06 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 6.8471E-09 6.9794E-08 -3.0579E+01 | Normal calc: diag adjusted from 4.38132e+08 to 4.38132e+08 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-08 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 + --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc + --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc + --- O2 3.5602E-43 0.0000E+00 9.4396E+01 | Skipped: IC = 0 and DG >0: 9.440E+01 + --- Cl- 2.2314E-01 7.9781E-08 -1.2965E-06 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 2.6059E-11 2.3079E-10 -2.6569E+01 | Normal calc: diag adjusted from 1.15123e+11 to 1.15123e+11 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 0 1.2035E-05 1.2035E-05 0.0000E+00 | minor species not considered - --- H2O 0 5.3070E-18 5.3070E-18 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-46 1.1407E-46 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-38 3.5933E-38 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02 7.9785E-05 | Normal Major Calc - --- H2 1 6.8471E-09 7.6641E-08 6.9794E-08 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-7.9785E-05 | - --- Na+ c 2.2314E+02 2.2314E+02 7.9785E-05 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.3959E-07 | - --- OH- c 1.2035E-05 1.2035E-05 0.0000E+00 | - --- OH c 1.3695E-08 1.5328E-07 1.3959E-07 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 0 1.2035E-08 1.2035E-08 0.0000E+00 | minor species not considered + --- H2O 0 3.7639E-18 3.7639E-18 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-39 8.4215E-39 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-43 3.5602E-43 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 7.9781E-08 | Normal Major Calc + --- H2 1 2.6059E-11 2.5685E-10 2.3079E-10 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-7.9781E-08 | + --- Na+ c 2.2314E-01 2.2314E-01 7.9781E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-4.6158E-10 | + --- OH- c 1.2035E-08 1.2035E-08 0.0000E+00 | + --- OH c 5.2118E-11 5.1370E-10 4.6158E-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 = -1.2127713283213E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283231E+06 - --- subroutine FORCE: Beginning Slope = -2.13432e-06 - --- subroutine FORCE: End Slope = -1.6285e-06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283219E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283269E+03 + --- subroutine FORCE: Beginning Slope = -6.13207e-09 + --- subroutine FORCE: End Slope = -4.54773e-09 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231443E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-05 1.203483E-05 -1.070020E+02 -1.070020E+02 - --- OH 1.369465E-08 1.532823E-07 -1.178874E+02 -1.154721E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-05 1.203483E-05 -1.334651E+01 -1.334651E+01 3.654696E+00 3.654697E+00 - --- H2O 0 5.306995E-18 5.306995E-18 -1.683333E+02 -1.683333E+02 -4.433005E+01 -4.433005E+01 - --- NaCl 0 1.140699E-46 1.140699E-46 -2.148913E+02 -2.148913E+02 -4.037450E+01 -4.037450E+01 - --- O2 0 3.593286E-38 3.593286E-38 -1.191869E+02 -1.191869E+02 1.043560E+02 9.469493E+01 - --- Cl- 1 2.231443E+02 2.231444E+02 -7.237747E+01 -7.237746E+01 -1.296550E-06 2.530243E-10 - --- H2 1 6.847096E-09 7.664092E-08 -4.281071E+01 -4.039541E+01 -3.057892E+01 -2.333307E+01 - --- Norms of Delta G(): 5.071795E+01 4.676212E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231443E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.203483E-08 1.203483E-08 -1.070020E+02 -1.070020E+02 + --- OH 5.211813E-11 5.137001E-10 -1.165508E+02 -1.142627E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-08 1.203483E-08 -1.334651E+01 -1.334651E+01 3.654696E+00 3.654697E+00 + --- H2O 0 3.763899E-18 3.763899E-18 -1.617691E+02 -1.617691E+02 -3.776587E+01 -3.776587E+01 + --- NaCl 0 8.421545E-39 8.421545E-39 -1.898663E+02 -1.898663E+02 -1.534950E+01 -1.534950E+01 + --- O2 0 3.560203E-43 3.560203E-43 -1.238013E+02 -1.238013E+02 9.439558E+01 8.524308E+01 + --- Cl- 1 2.231443E-01 2.231444E-01 -7.237747E+01 -7.237746E+01 -1.296486E-06 8.368346E-10 + --- H2 1 2.605907E-11 2.568500E-10 -4.147417E+01 -3.918605E+01 -2.656937E+01 -1.970499E+01 + --- Norms of Delta G(): 4.338141E+01 3.943326E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462888E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283213E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283231E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283219E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283269E+03 --- Increment counter increased, step is accepted: 8 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1180,63 +1180,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-05 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 - --- H2O 5.3070E-18 2.3526E-16 -4.4330E+01 | Normal Calc - --- NaCl 1.1407E-46 4.6055E-45 -4.0375E+01 | Normal Calc - --- O2 3.5933E-38 0.0000E+00 9.4695E+01 | Skipped: IC = 0 and DG >0: 9.469E+01 - --- Cl- 2.2314E+02 -1.5570E-08 2.5302E-10 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 7.6641E-08 5.9609E-07 -2.3333E+01 | Normal calc: diag adjusted from 3.91435e+07 to 3.91435e+07 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-08 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 + --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc + --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc + --- O2 3.5602E-43 0.0000E+00 8.5243E+01 | Skipped: IC = 0 and DG >0: 8.524E+01 + --- Cl- 2.2314E-01 -5.1496E-11 8.3683E-10 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 2.5685E-10 1.6871E-09 -1.9705E+01 | Normal calc: diag adjusted from 1.168e+10 to 1.168e+10 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 0 1.2035E-05 1.2035E-05 0.0000E+00 | minor species not considered - --- H2O 0 5.3070E-18 5.3070E-18 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-46 1.1407E-46 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-38 3.5933E-38 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-1.5569E-08 | Line Search reduced step size from -1.55702e-08 to -1.55693e-08 - --- H2 1 7.6641E-08 6.7273E-07 5.9609E-07 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 1.5569E-08 | - --- Na+ c 2.2314E+02 2.2314E+02-1.5569E-08 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.1922E-06 | - --- OH- c 1.2035E-05 1.2035E-05 0.0000E+00 | - --- OH c 1.5328E-07 1.3455E-06 1.1922E-06 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 0 1.2035E-08 1.2035E-08 0.0000E+00 | minor species not considered + --- H2O 0 3.7639E-18 3.7639E-18 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-39 8.4215E-39 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-43 3.5602E-43 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-5.1496E-11 | Normal Major Calc + --- H2 1 2.5685E-10 1.9439E-09 1.6871E-09 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 5.1496E-11 | + --- Na+ c 2.2314E-01 2.2314E-01-5.1496E-11 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.3742E-09 | + --- OH- c 1.2035E-08 1.2035E-08 0.0000E+00 | + --- OH c 5.1370E-10 3.8879E-09 3.3742E-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 = -1.2127713283231E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283344E+06 - --- subroutine FORCE: Beginning Slope = -1.39086e-05 - --- subroutine FORCE: End Slope = -1.00241e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283269E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283534E+03 + --- subroutine FORCE: Beginning Slope = -3.32438e-08 + --- subroutine FORCE: End Slope = -2.3e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-05 1.203483E-05 -1.070020E+02 -1.070020E+02 - --- OH 1.532823E-07 1.345463E-06 -1.154721E+02 -1.132999E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-05 1.203483E-05 -1.334651E+01 -1.334651E+01 3.654697E+00 3.654697E+00 - --- H2O 0 5.306995E-18 5.306995E-18 -1.683333E+02 -1.683333E+02 -4.433005E+01 -4.433005E+01 - --- NaCl 0 1.140699E-46 1.140699E-46 -2.148913E+02 -2.148913E+02 -4.037450E+01 -4.037450E+01 - --- O2 0 3.593286E-38 3.593286E-38 -1.191869E+02 -1.191869E+02 9.469493E+01 8.600608E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 2.530243E-10 2.161556E-09 - --- H2 1 7.664092E-08 6.727313E-07 -4.039541E+01 -3.822319E+01 -2.333307E+01 -1.681643E+01 - --- Norms of Delta G(): 4.676212E+01 4.337520E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.203483E-08 1.203483E-08 -1.070020E+02 -1.070020E+02 + --- OH 5.137001E-10 3.887851E-09 -1.142627E+02 -1.122387E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-08 1.203483E-08 -1.334651E+01 -1.334651E+01 3.654697E+00 3.654697E+00 + --- H2O 0 3.763899E-18 3.763899E-18 -1.617691E+02 -1.617691E+02 -3.776587E+01 -3.776587E+01 + --- NaCl 0 8.421545E-39 8.421545E-39 -1.898663E+02 -1.898663E+02 -1.534950E+01 -1.534950E+01 + --- O2 0 3.560203E-43 3.560203E-43 -1.238013E+02 -1.238013E+02 8.524308E+01 7.714719E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 8.368346E-10 6.117716E-09 + --- H2 1 2.568500E-10 1.943926E-09 -3.918605E+01 -3.716207E+01 -1.970499E+01 -1.363307E+01 + --- Norms of Delta G(): 3.943326E+01 3.608502E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462888E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283231E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283344E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283269E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283534E+03 --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1249,63 +1249,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-05 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 - --- H2O 5.3070E-18 2.3526E-16 -4.4330E+01 | Normal Calc - --- NaCl 1.1407E-46 4.6055E-45 -4.0375E+01 | Normal Calc - --- O2 3.5933E-38 0.0000E+00 8.6006E+01 | Skipped: IC = 0 and DG >0: 8.601E+01 - --- Cl- 2.2314E+02 -1.3301E-07 2.1616E-09 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 6.7273E-07 3.7710E-06 -1.6816E+01 | Normal calc: diag adjusted from 4.45943e+06 to 4.45943e+06 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.2035E-08 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 + --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc + --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc + --- O2 3.5602E-43 0.0000E+00 7.7147E+01 | Skipped: IC = 0 and DG >0: 7.715E+01 + --- Cl- 2.2314E-01 -3.7646E-10 6.1177E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.9439E-09 8.8339E-09 -1.3633E+01 | Normal calc: diag adjusted from 1.54327e+09 to 1.54327e+09 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 0 1.2035E-05 3.1133E-07-1.1724E-05 | minor species alternative calc - --- H2O 0 5.3070E-18 5.3070E-16 5.2539E-16 | minor species alternative calc - --- NaCl 0 1.1407E-46 1.1407E-44 1.1293E-44 | minor species alternative calc - --- O2 0 3.5933E-38 3.5933E-43-3.5933E-38 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02-1.3301E-07 | Normal Major Calc - --- H2 1 6.7273E-07 4.4437E-06 3.7710E-06 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 1.3301E-07 | - --- Na+ c 2.2314E+02 2.2314E+02-1.3301E-07 | - --- H2O(L) c 2.0000E+03 2.0000E+03 4.1815E-06 | - --- OH- c 1.2035E-05 3.1133E-07-1.1724E-05 | - --- OH c 1.3455E-06 8.8874E-06 7.5420E-06 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 0 1.2035E-08 3.1133E-10-1.1724E-08 | minor species alternative calc + --- H2O 0 3.7639E-18 3.7639E-16 3.7263E-16 | minor species alternative calc + --- NaCl 0 8.4215E-39 8.4215E-37 8.3373E-37 | minor species alternative calc + --- O2 0 3.5602E-43 3.5602E-48-3.5602E-43 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01-3.7646E-10 | Normal Major Calc + --- H2 1 1.9439E-09 1.0778E-08 8.8339E-09 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 3.7646E-10 | + --- Na+ c 2.2314E-01 2.2314E-01-3.7646E-10 | + --- H2O(L) c 2.0000E+00 2.0000E+00-5.9443E-09 | + --- OH- c 1.2035E-08 3.1133E-10-1.1724E-08 | + --- OH c 3.8879E-09 2.1556E-08 1.7668E-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 = -1.2127713283344E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713284057E+06 - --- subroutine FORCE: Beginning Slope = -0.00010626 - --- subroutine FORCE: End Slope = 7.8913e-07 - --- subroutine FORCE produced no adjustments (al = 0.992628) + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283534E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713284667E+03 + --- subroutine FORCE: Beginning Slope = -1.63279e-07 + --- subroutine FORCE: End Slope = -3.21957e-08 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-05 3.113331E-07 -1.070020E+02 -1.106567E+02 - --- OH 1.345463E-06 8.887422E-06 -1.132999E+02 -1.114120E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 0 1.203483E-05 3.113331E-07 -1.334651E+01 -1.700121E+01 3.654697E+00 -3.654697E+00 - --- H2O 0 5.306995E-18 5.306995E-16 -1.683333E+02 -1.637281E+02 -4.433005E+01 -3.972488E+01 - --- NaCl 0 1.140699E-46 1.140699E-44 -2.148913E+02 -2.102861E+02 -4.037450E+01 -3.576933E+01 - --- O2 0 3.593286E-38 3.593286E-43 -1.191869E+02 -1.306998E+02 8.600608E+01 6.694156E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 2.161556E-09 -1.265616E-07 - --- H2 1 6.727313E-07 4.443711E-06 -3.822319E+01 -3.633529E+01 -1.681643E+01 -1.115273E+01 - --- Norms of Delta G(): 4.337520E+01 3.529973E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.203483E-08 3.113331E-10 -1.070020E+02 -1.106567E+02 + --- OH 3.887851E-09 2.155563E-08 -1.122387E+02 -1.105260E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 0 1.203483E-08 3.113331E-10 -1.334651E+01 -1.700121E+01 3.654697E+00 -3.654697E+00 + --- H2O 0 3.763899E-18 3.763899E-16 -1.617691E+02 -1.571639E+02 -3.776587E+01 -3.316070E+01 + --- NaCl 0 8.421545E-39 8.421545E-37 -1.898663E+02 -1.852611E+02 -1.534950E+01 -1.074433E+01 + --- O2 0 3.560203E-43 3.560203E-48 -1.238013E+02 -1.353142E+02 7.714719E+01 5.878314E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 6.117716E-09 -1.082023E-07 + --- H2 1 1.943926E-09 1.077782E-08 -3.716207E+01 -3.544929E+01 -1.363307E+01 -8.494728E+00 + --- Norms of Delta G(): 3.608502E+01 2.815448E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462888E+00 + --- air = 4.0000000E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283344E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713284057E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283534E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713284667E+03 --- Increment counter increased, step is accepted: 10 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1318,63 +1318,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 3.1133E-07 5.6891E-07 -3.6547E+00 | Normal calc: diag adjusted from 6.42399e+06 to 6.42399e+06 due to act coeff - --- H2O 5.3070E-16 2.1082E-14 -3.9725E+01 | Normal Calc - --- NaCl 1.1407E-44 4.0802E-43 -3.5769E+01 | Normal Calc - --- O2 3.5933E-43 0.0000E+00 6.6942E+01 | Skipped: IC = 0 and DG >0: 6.694E+01 - --- Cl- 2.2314E+02 7.7881E-06 -1.2656E-07 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 4.4437E-06 1.6520E-05 -1.1153E+01 | Normal calc: diag adjusted from 675111 to 675111 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 3.1133E-10 5.6891E-10 -3.6547E+00 | Normal calc: diag adjusted from 6.42399e+09 to 6.42399e+09 due to act coeff + --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc + --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc + --- O2 3.5602E-48 0.0000E+00 5.8783E+01 | Skipped: IC = 0 and DG >0: 5.878E+01 + --- Cl- 2.2314E-01 6.6584E-09 -1.0820E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.0778E-08 3.0518E-08 -8.4947E+00 | Normal calc: diag adjusted from 2.78349e+08 to 2.78349e+08 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 3.1133E-07 8.8025E-07 5.6891E-07 | Normal Major Calc - --- H2O 0 5.3070E-16 5.3070E-16 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-44 1.1407E-44 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-43 3.5933E-43 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02 7.7881E-06 | Line Search reduced step size from 7.78814e-06 to 7.78813e-06 - --- H2 1 4.4437E-06 2.0964E-05 1.6520E-05 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-7.7881E-06 | - --- Na+ c 2.2314E+02 2.2314E+02 7.7881E-06 | - --- H2O(L) c 2.0000E+03 2.0000E+03-3.3609E-05 | - --- OH- c 3.1133E-07 8.8025E-07 5.6891E-07 | - --- OH c 8.8874E-06 4.1927E-05 3.3040E-05 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 3.1133E-10 8.8025E-10 5.6891E-10 | Normal Major Calc + --- H2O 0 3.7639E-16 3.7639E-16 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-37 8.4215E-37 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-48 3.5602E-48 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 6.6584E-09 | Normal Major Calc + --- H2 1 1.0778E-08 4.1296E-08 3.0518E-08 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-6.6584E-09 | + --- Na+ c 2.2314E-01 2.2314E-01 6.6584E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-6.1605E-08 | + --- OH- c 3.1133E-10 8.8025E-10 5.6891E-10 | + --- OH c 2.1556E-08 8.2592E-08 6.1036E-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 = -1.2127713284057E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713285433E+06 - --- subroutine FORCE: Beginning Slope = -0.00018632 - --- subroutine FORCE: End Slope = -0.000108256 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284667E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713286524E+03 + --- subroutine FORCE: Beginning Slope = -2.61323e-07 + --- subroutine FORCE: End Slope = -1.37157e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 3.113331E-07 8.802473E-07 -1.106567E+02 -1.096174E+02 - --- OH 8.887422E-06 4.192709E-05 -1.114120E+02 -1.098607E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 3.113331E-07 8.802473E-07 -1.700121E+01 -1.596187E+01 -3.654697E+00 -1.576018E+00 - --- H2O 0 5.306995E-16 5.306995E-16 -1.637281E+02 -1.637281E+02 -3.972488E+01 -3.972488E+01 - --- NaCl 0 1.140699E-44 1.140699E-44 -2.102861E+02 -2.102861E+02 -3.576933E+01 -3.576933E+01 - --- O2 0 3.593286E-43 3.593286E-43 -1.306998E+02 -1.306998E+02 6.694156E+01 6.073638E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 -1.265616E-07 6.670993E-08 - --- H2 1 4.443711E-06 2.096354E-05 -3.633529E+01 -3.478400E+01 -1.115273E+01 -6.498844E+00 - --- Norms of Delta G(): 3.529973E+01 3.314397E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 3.113331E-10 8.802473E-10 -1.106567E+02 -1.096174E+02 + --- OH 2.155563E-08 8.259205E-08 -1.105260E+02 -1.091827E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 3.113331E-10 8.802473E-10 -1.700121E+01 -1.596187E+01 -3.654697E+00 -1.576018E+00 + --- H2O 0 3.763899E-16 3.763899E-16 -1.571639E+02 -1.571639E+02 -3.316070E+01 -3.316070E+01 + --- NaCl 0 8.421545E-37 8.421545E-37 -1.852611E+02 -1.852611E+02 -1.074433E+01 -1.074433E+01 + --- O2 0 3.560203E-48 3.560203E-48 -1.353142E+02 -1.353142E+02 5.878314E+01 5.341004E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 -1.082023E-07 1.174712E-07 + --- H2 1 1.077782E-08 4.129603E-08 -3.544929E+01 -3.410602E+01 -8.494728E+00 -4.464900E+00 + --- Norms of Delta G(): 2.815448E+01 2.610914E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+03 - --- air = 4.0000001E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462887E+00 + --- air = 4.0000001E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284057E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713285433E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284667E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713286524E+03 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1385,63 +1385,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 8.8025E-07 6.9364E-07 -1.5760E+00 | Normal calc: diag adjusted from 2.27209e+06 to 2.27209e+06 due to act coeff - --- H2O 5.3070E-16 2.1082E-14 -3.9725E+01 | Normal Calc - --- NaCl 1.1407E-44 4.0802E-43 -3.5769E+01 | Normal Calc - --- O2 3.5933E-43 0.0000E+00 6.0736E+01 | Skipped: IC = 0 and DG >0: 6.074E+01 - --- Cl- 2.2314E+02 -4.1051E-06 6.6710E-08 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 2.0964E-05 4.5413E-05 -6.4988E+00 | Normal calc: diag adjusted from 143106 to 143106 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 8.8025E-10 6.9364E-10 -1.5760E+00 | Normal calc: diag adjusted from 2.27209e+09 to 2.27209e+09 due to act coeff + --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc + --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc + --- O2 3.5602E-48 0.0000E+00 5.3410E+01 | Skipped: IC = 0 and DG >0: 5.341E+01 + --- Cl- 2.2314E-01 -7.2287E-09 1.1747E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 4.1296E-08 6.1461E-08 -4.4649E+00 | Normal calc: diag adjusted from 7.26462e+07 to 7.26462e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 8.8025E-07 1.5739E-06 6.9364E-07 | Normal Major Calc - --- H2O 0 5.3070E-16 5.3070E-16 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-44 1.1407E-44 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-43 3.5933E-43 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-4.1051E-06 | Normal Major Calc - --- H2 1 2.0964E-05 6.6376E-05 4.5413E-05 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 4.1051E-06 | - --- Na+ c 2.2314E+02 2.2314E+02-4.1051E-06 | - --- H2O(L) c 2.0000E+03 2.0000E+03-9.1520E-05 | - --- OH- c 8.8025E-07 1.5739E-06 6.9364E-07 | - --- OH c 4.1927E-05 1.3275E-04 9.0826E-05 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 8.8025E-10 1.5739E-09 6.9364E-10 | Normal Major Calc + --- H2O 0 3.7639E-16 3.7639E-16 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-37 8.4215E-37 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-48 3.5602E-48 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-7.2287E-09 | Normal Major Calc + --- H2 1 4.1296E-08 1.0276E-07 6.1461E-08 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 7.2287E-09 | + --- Na+ c 2.2314E-01 2.2314E-01-7.2287E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.2362E-07 | + --- OH- c 8.8025E-10 1.5739E-09 6.9364E-10 | + --- OH c 8.2592E-08 2.0551E-07 1.2292E-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 = -1.2127713285433E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713287458E+06 - --- subroutine FORCE: Beginning Slope = -0.000296225 - --- subroutine FORCE: End Slope = -0.000138396 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713286524E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288309E+03 + --- subroutine FORCE: Beginning Slope = -2.7551e-07 + --- subroutine FORCE: End Slope = -1.06621e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 8.802473E-07 1.573890E-06 -1.096174E+02 -1.090363E+02 - --- OH 4.192709E-05 1.327530E-04 -1.098607E+02 -1.087081E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 8.802473E-07 1.573890E-06 -1.596187E+01 -1.538076E+01 -1.576018E+00 -4.138125E-01 - --- H2O 0 5.306995E-16 5.306995E-16 -1.637281E+02 -1.637281E+02 -3.972488E+01 -3.972488E+01 - --- NaCl 0 1.140699E-44 1.140699E-44 -2.102861E+02 -2.102861E+02 -3.576933E+01 -3.576933E+01 - --- O2 0 3.593286E-43 3.593286E-43 -1.306998E+02 -1.306998E+02 6.073638E+01 5.612615E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 6.670993E-08 1.729748E-07 - --- H2 1 2.096354E-05 6.637648E-05 -3.478400E+01 -3.363144E+01 -6.498844E+00 -3.041170E+00 - --- Norms of Delta G(): 3.314397E+01 3.166774E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 8.802473E-10 1.573890E-09 -1.096174E+02 -1.090363E+02 + --- OH 8.259205E-08 2.055138E-07 -1.091827E+02 -1.082711E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 8.802473E-10 1.573890E-09 -1.596187E+01 -1.538076E+01 -1.576018E+00 -4.138124E-01 + --- H2O 0 3.763899E-16 3.763899E-16 -1.571639E+02 -1.571639E+02 -3.316070E+01 -3.316070E+01 + --- NaCl 0 8.421545E-37 8.421545E-37 -1.852611E+02 -1.852611E+02 -1.074433E+01 -1.074433E+01 + --- O2 0 3.560203E-48 3.560203E-48 -1.353142E+02 -1.353142E+02 5.341004E+01 4.976364E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.174712E-07 2.311682E-07 + --- H2 1 4.129603E-08 1.027569E-07 -3.410602E+01 -3.319442E+01 -4.464900E+00 -1.730101E+00 + --- Norms of Delta G(): 2.610914E+01 2.481484E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462887E+03 - --- air = 4.0000002E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462886E+00 + --- air = 4.0000003E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713285433E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713287458E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713286524E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288309E+03 --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1452,63 +1452,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.5739E-06 3.2565E-07 -4.1381E-01 | Normal calc: diag adjusted from 1.27074e+06 to 1.27074e+06 due to act coeff - --- H2O 5.3070E-16 2.1082E-14 -3.9725E+01 | Normal Calc - --- NaCl 1.1407E-44 4.0802E-43 -3.5769E+01 | Normal Calc - --- O2 3.5933E-43 0.0000E+00 5.6126E+01 | Skipped: IC = 0 and DG >0: 5.613E+01 - --- Cl- 2.2314E+02 -1.0644E-05 1.7297E-07 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 6.6376E-05 6.7287E-05 -3.0412E+00 | Normal calc: diag adjusted from 45196.7 to 45196.7 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.5739E-09 3.2565E-10 -4.1381E-01 | Normal calc: diag adjusted from 1.27074e+09 to 1.27074e+09 due to act coeff + --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc + --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc + --- O2 3.5602E-48 0.0000E+00 4.9764E+01 | Skipped: IC = 0 and DG >0: 4.976E+01 + --- Cl- 2.2314E-01 -1.4225E-08 2.3117E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.0276E-07 5.9260E-08 -1.7301E+00 | Normal calc: diag adjusted from 2.91951e+07 to 2.91951e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.5739E-06 1.8995E-06 3.2565E-07 | Normal Major Calc - --- H2O 0 5.3070E-16 5.3070E-16 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-44 1.1407E-44 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-43 3.5933E-43 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-1.0644E-05 | Normal Major Calc - --- H2 1 6.6376E-05 1.3366E-04 6.7287E-05 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 1.0644E-05 | - --- Na+ c 2.2314E+02 2.2314E+02-1.0644E-05 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.3490E-04 | - --- OH- c 1.5739E-06 1.8995E-06 3.2565E-07 | - --- OH c 1.3275E-04 2.6733E-04 1.3457E-04 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.5739E-09 1.8995E-09 3.2565E-10 | Normal Major Calc + --- H2O 0 3.7639E-16 3.7639E-16 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-37 8.4215E-37 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-48 3.5602E-48 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-1.4225E-08 | Normal Major Calc + --- H2 1 1.0276E-07 1.6202E-07 5.9260E-08 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 1.4225E-08 | + --- Na+ c 2.2314E-01 2.2314E-01-1.4225E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.1885E-07 | + --- OH- c 1.5739E-09 1.8995E-09 3.2565E-10 | + --- OH c 2.0551E-07 3.2403E-07 1.1852E-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 = -1.2127713287458E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288717E+06 - --- subroutine FORCE: Beginning Slope = -0.000204767 - --- subroutine FORCE: End Slope = -6.33441e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288309E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288899E+03 + --- subroutine FORCE: Beginning Slope = -1.0266e-07 + --- subroutine FORCE: End Slope = -2.15887e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.573890E-06 1.899538E-06 -1.090363E+02 -1.088482E+02 - --- OH 1.327530E-04 2.673278E-04 -1.087081E+02 -1.080081E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.573890E-06 1.899538E-06 -1.538076E+01 -1.519270E+01 -4.138125E-01 -3.769177E-02 - --- H2O 0 5.306995E-16 5.306995E-16 -1.637281E+02 -1.637281E+02 -3.972488E+01 -3.972488E+01 - --- NaCl 0 1.140699E-44 1.140699E-44 -2.102861E+02 -2.102861E+02 -3.576933E+01 -3.576933E+01 - --- O2 0 3.593286E-43 3.593286E-43 -1.306998E+02 -1.306998E+02 5.612615E+01 5.332621E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 1.729748E-07 2.478945E-07 - --- H2 1 6.637648E-05 1.336639E-04 -3.363144E+01 -3.293146E+01 -3.041170E+00 -9.412140E-01 - --- Norms of Delta G(): 3.166774E+01 3.082770E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.573890E-09 1.899538E-09 -1.090363E+02 -1.088482E+02 + --- OH 2.055138E-07 3.240337E-07 -1.082711E+02 -1.078158E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.573890E-09 1.899538E-09 -1.538076E+01 -1.519270E+01 -4.138124E-01 -3.769184E-02 + --- H2O 0 3.763899E-16 3.763899E-16 -1.571639E+02 -1.571639E+02 -3.316070E+01 -3.316070E+01 + --- NaCl 0 8.421545E-37 8.421545E-37 -1.852611E+02 -1.852611E+02 -1.074433E+01 -1.074433E+01 + --- O2 0 3.560203E-48 3.560203E-48 -1.353142E+02 -1.353142E+02 4.976364E+01 4.794230E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.311682E-07 2.187851E-07 + --- H2 1 1.027569E-07 1.620168E-07 -3.319442E+01 -3.273908E+01 -1.730101E+00 -3.640982E-01 + --- Norms of Delta G(): 2.481484E+01 2.419942E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462885E+03 - --- air = 4.0000004E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462885E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713287458E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288717E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288309E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288899E+03 --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1521,63 +1521,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8995E-06 3.5798E-08 -3.7692E-02 | Normal calc: diag adjusted from 1.05289e+06 to 1.05289e+06 due to act coeff - --- H2O 5.3070E-16 2.1082E-14 -3.9725E+01 | Normal Calc - --- NaCl 1.1407E-44 4.0802E-43 -3.5769E+01 | Normal Calc - --- O2 3.5933E-43 0.0000E+00 5.3326E+01 | Skipped: IC = 0 and DG >0: 5.333E+01 - --- Cl- 2.2314E+02 -1.5255E-05 2.4789E-07 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 1.3366E-04 4.1935E-05 -9.4121E-01 | Normal calc: diag adjusted from 22444.4 to 22444.4 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8995E-09 3.5799E-11 -3.7692E-02 | Normal calc: diag adjusted from 1.05289e+09 to 1.05289e+09 due to act coeff + --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc + --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc + --- O2 3.5602E-48 0.0000E+00 4.7942E+01 | Skipped: IC = 0 and DG >0: 4.794E+01 + --- Cl- 2.2314E-01 -1.3463E-08 2.1879E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.6202E-07 1.9663E-08 -3.6410E-01 | Normal calc: diag adjusted from 1.85166e+07 to 1.85166e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8995E-06 1.9353E-06 3.5798E-08 | Normal Major Calc - --- H2O 0 5.3070E-16 5.3070E-14 5.2539E-14 | minor species alternative calc - --- NaCl 0 1.1407E-44 1.1407E-42 1.1293E-42 | minor species alternative calc - --- O2 0 3.5933E-43 3.5933E-48-3.5933E-43 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02-1.5255E-05 | Normal Major Calc - --- H2 1 1.3366E-04 1.7560E-04 4.1935E-05 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 1.5255E-05 | - --- Na+ c 2.2314E+02 2.2314E+02-1.5255E-05 | - --- H2O(L) c 2.0000E+03 2.0000E+03-8.3907E-05 | - --- OH- c 1.8995E-06 1.9353E-06 3.5798E-08 | - --- OH c 2.6733E-04 3.5120E-04 8.3871E-05 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8995E-09 1.9353E-09 3.5799E-11 | Normal Major Calc + --- H2O 0 3.7639E-16 3.7639E-14 3.7263E-14 | minor species alternative calc + --- NaCl 0 8.4215E-37 8.4215E-35 8.3373E-35 | minor species alternative calc + --- O2 0 3.5602E-48 3.5602E-53-3.5602E-48 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01-1.3463E-08 | Line Search reduced step size from -1.34632e-08 to -1.34632e-08 + --- H2 1 1.6202E-07 1.8168E-07 1.9663E-08 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 1.3463E-08 | + --- Na+ c 2.2314E-01 2.2314E-01-1.3463E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.9363E-08 | + --- OH- c 1.8995E-09 1.9353E-09 3.5799E-11 | + --- OH c 3.2403E-07 3.6336E-07 3.9327E-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 = -1.2127713288717E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288932E+06 - --- subroutine FORCE: Beginning Slope = -3.94716e-05 - --- subroutine FORCE: End Slope = -5.14065e-06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288899E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288936E+03 + --- subroutine FORCE: Beginning Slope = -7.16198e-09 + --- subroutine FORCE: End Slope = -4.03298e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.899538E-06 1.935336E-06 -1.088482E+02 -1.088296E+02 - --- OH 2.673278E-04 3.511986E-04 -1.080081E+02 -1.077353E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.899538E-06 1.935336E-06 -1.519270E+01 -1.517403E+01 -3.769177E-02 -3.507540E-04 - --- H2O 0 5.306995E-16 5.306995E-14 -1.637281E+02 -1.591230E+02 -3.972488E+01 -3.511971E+01 - --- NaCl 0 1.140699E-44 1.140699E-42 -2.102861E+02 -2.056810E+02 -3.576933E+01 -3.116416E+01 - --- O2 0 3.593286E-43 3.593286E-48 -1.306998E+02 -1.422127E+02 5.332621E+01 4.072178E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 2.478945E-07 1.524955E-07 - --- H2 1 1.336639E-04 1.755993E-04 -3.293146E+01 -3.265858E+01 -9.412140E-01 -1.225846E-01 - --- Norms of Delta G(): 3.082770E+01 2.537347E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.899538E-09 1.935336E-09 -1.088482E+02 -1.088296E+02 + --- OH 3.240337E-07 3.633604E-07 -1.078158E+02 -1.077012E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.899538E-09 1.935336E-09 -1.519270E+01 -1.517403E+01 -3.769184E-02 -3.508378E-04 + --- H2O 0 3.763899E-16 3.763899E-14 -1.571639E+02 -1.525588E+02 -3.316070E+01 -2.855553E+01 + --- NaCl 0 8.421545E-37 8.421545E-35 -1.852611E+02 -1.806559E+02 -1.074433E+01 -6.139162E+00 + --- O2 0 3.560203E-48 3.560203E-53 -1.353142E+02 -1.468272E+02 4.794230E+01 3.597118E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.187851E-07 7.173198E-08 + --- H2 1 1.620168E-07 1.816802E-07 -3.273908E+01 -3.262454E+01 -3.640982E-01 -2.045531E-02 + --- Norms of Delta G(): 2.419942E+01 1.891663E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462884E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288717E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288932E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288899E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288936E+03 --- Increment counter increased, step is accepted: 14 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1589,63 +1589,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9353E-06 3.3941E-10 -3.5075E-04 | Normal calc: diag adjusted from 1.03341e+06 to 1.03341e+06 due to act coeff - --- H2O 5.3070E-14 1.8638E-12 -3.5120E+01 | Normal Calc - --- NaCl 1.1407E-42 3.5549E-41 -3.1164E+01 | Normal Calc - --- O2 3.5933E-48 0.0000E+00 4.0722E+01 | Skipped: IC = 0 and DG >0: 4.072E+01 - --- Cl- 2.2314E+02 -9.3840E-06 1.5250E-07 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 1.7560E-04 7.1753E-06 -1.2258E-01 | Normal calc: diag adjusted from 17084.3 to 17084.3 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9353E-09 3.3949E-13 -3.5084E-04 | Normal calc: diag adjusted from 1.03341e+09 to 1.03341e+09 due to act coeff + --- H2O 3.7639E-14 1.0748E-12 -2.8556E+01 | Normal calc: diag adjusted from 2.65682e+13 to 2.65682e+13 due to act coeff + --- NaCl 8.4215E-35 5.1701E-34 -6.1392E+00 | Normal Calc + --- O2 3.5602E-53 0.0000E+00 3.5971E+01 | Skipped: IC = 0 and DG >0: 3.597E+01 + --- Cl- 2.2314E-01 -4.4141E-09 7.1732E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.8168E-07 1.2388E-09 -2.0455E-02 | Normal calc: diag adjusted from 1.65125e+07 to 1.65125e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9353E-06 1.9357E-06 3.3941E-10 | Normal Major Calc - --- H2O 0 5.3070E-14 5.3070E-14 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-42 1.1407E-42 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-48 3.5933E-48 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-9.3840E-06 | Line Search reduced step size from -9.38401e-06 to -9.38401e-06 - --- H2 1 1.7560E-04 1.8277E-04 7.1753E-06 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 9.3840E-06 | - --- Na+ c 2.2314E+02 2.2314E+02-9.3840E-06 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.4351E-05 | - --- OH- c 1.9353E-06 1.9357E-06 3.3941E-10 | - --- OH c 3.5120E-04 3.6555E-04 1.4351E-05 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9353E-09 1.9357E-09 3.3949E-13 | Normal Major Calc + --- H2O 0 3.7639E-14 3.7639E-14 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-35 8.4215E-35 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-53 3.5602E-53 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-4.4141E-09 | Line Search reduced step size from -4.41412e-09 to -4.41412e-09 + --- H2 1 1.8168E-07 1.8292E-07 1.2388E-09 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 4.4141E-09 | + --- Na+ c 2.2314E-01 2.2314E-01-4.4141E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.4779E-09 | + --- OH- c 1.9353E-09 1.9357E-09 3.3949E-13 | + --- OH c 3.6336E-07 3.6584E-07 2.4776E-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 = -1.2127713288932E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- subroutine FORCE: Beginning Slope = -8.79577e-07 - --- subroutine FORCE: End Slope = -1.74959e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288936E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- subroutine FORCE: Beginning Slope = -2.534e-11 + --- subroutine FORCE: End Slope = -8.60371e-14 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935336E-06 1.935676E-06 -1.088296E+02 -1.088294E+02 - --- OH 3.511986E-04 3.655491E-04 -1.077353E+02 -1.076952E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935336E-06 1.935676E-06 -1.517403E+01 -1.517386E+01 -3.507540E-04 -1.095025E-07 - --- H2O 0 5.306995E-14 5.306995E-14 -1.591230E+02 -1.591230E+02 -3.511971E+01 -3.511971E+01 - --- NaCl 0 1.140699E-42 1.140699E-42 -2.056810E+02 -2.056810E+02 -3.116416E+01 -3.116416E+01 - --- O2 0 3.593286E-48 3.593286E-48 -1.422127E+02 -1.422127E+02 4.072178E+01 4.056158E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 1.524955E-07 2.602316E-08 - --- H2 1 1.755993E-04 1.827746E-04 -3.265858E+01 -3.261853E+01 -1.225846E-01 -2.438330E-03 - --- Norms of Delta G(): 2.537347E+01 2.533062E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935336E-09 1.935676E-09 -1.088296E+02 -1.088294E+02 + --- OH 3.633604E-07 3.658379E-07 -1.077012E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935336E-09 1.935676E-09 -1.517403E+01 -1.517386E+01 -3.508378E-04 -7.778509E-08 + --- H2O 0 3.763899E-14 3.763899E-14 -1.525588E+02 -1.525588E+02 -2.855553E+01 -2.855553E+01 + --- NaCl 0 8.421545E-35 8.421545E-35 -1.806559E+02 -1.806559E+02 -6.139162E+00 -6.139162E+00 + --- O2 0 3.560203E-53 3.560203E-53 -1.468272E+02 -1.468272E+02 3.597118E+01 3.594400E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 7.173198E-08 4.496158E-09 + --- H2 1 1.816802E-07 1.829190E-07 -3.262454E+01 -3.261774E+01 -2.045531E-02 -6.943728E-05 + --- Norms of Delta G(): 1.891663E+01 1.890802E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462884E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288932E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288936E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 --- Increment counter increased, step is accepted: 15 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1656,190 +1656,182 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 1.0598E-13 -1.0950E-07 | Normal calc: diag adjusted from 1.03323e+06 to 1.03323e+06 due to act coeff - --- H2O 5.3070E-14 1.8638E-12 -3.5120E+01 | Normal Calc - --- NaCl 1.1407E-42 3.5549E-41 -3.1164E+01 | Normal Calc - --- O2 3.5933E-48 0.0000E+00 4.0562E+01 | Skipped: IC = 0 and DG >0: 4.056E+01 - --- Cl- 2.2314E+02 -1.6014E-06 2.6023E-08 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 1.8277E-04 1.4855E-07 -2.4383E-03 | Normal calc: diag adjusted from 16413.7 to 16413.7 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 7.5283E-17 -7.7785E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 3.7639E-14 1.0748E-12 -2.8556E+01 | Normal calc: diag adjusted from 2.65682e+13 to 2.65682e+13 due to act coeff + --- NaCl 8.4215E-35 5.1701E-34 -6.1392E+00 | Normal Calc + --- O2 3.5602E-53 0.0000E+00 3.5944E+01 | Skipped: IC = 0 and DG >0: 3.594E+01 + --- Cl- 2.2314E-01 -2.7668E-10 4.4962E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.8292E-07 4.2338E-12 -6.9437E-05 | Normal calc: diag adjusted from 1.64007e+07 to 1.64007e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.9357E-06 1.0598E-13 | Normal Major Calc - --- H2O 0 5.3070E-14 5.3070E-14 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-42 1.1407E-42 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-48 3.5933E-48 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-1.6014E-06 | Line Search reduced step size from -1.60137e-06 to -1.60137e-06 - --- H2 1 1.8277E-04 1.8292E-04 1.4855E-07 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 1.6014E-06 | - --- Na+ c 2.2314E+02 2.2314E+02-1.6014E-06 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.9711E-07 | - --- OH- c 1.9357E-06 1.9357E-06 1.0598E-13 | - --- OH c 3.6555E-04 3.6585E-04 2.9711E-07 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 7.5283E-17 | Line Search reduced step size from 7.52834e-17 to 7.52833e-17 + --- H2O 0 3.7639E-14 3.7639E-14 0.0000E+00 | minor species not considered + --- NaCl 0 8.4215E-35 8.4215E-35 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-53 3.5602E-53 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-2.7668E-10 | Line Search reduced step size from -2.76677e-10 to -2.76676e-10 + --- H2 1 1.8292E-07 1.8292E-07 4.2338E-12 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 2.7668E-10 | + --- Na+ c 2.2314E-01 2.2314E-01-2.7668E-10 | + --- H2O(L) c 2.0000E+00 2.0000E+00-8.4677E-12 | + --- OH- c 1.9357E-09 1.9357E-09 7.5283E-17 | + --- OH c 3.6584E-07 3.6585E-07 8.4676E-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 = -1.2127713288937E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- subroutine FORCE: Beginning Slope = -3.62267e-10 - --- subroutine FORCE: End Slope = -1.4885e-13 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- subroutine FORCE: Beginning Slope = -2.95227e-16 + --- subroutine FORCE: End Slope = -1.19005e-20 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.655491E-04 3.658463E-04 -1.076952E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 -1.095025E-07 -1.846186E-08 - --- H2O 0 5.306995E-14 5.306995E-14 -1.591230E+02 -1.591230E+02 -3.511971E+01 -3.511971E+01 - --- NaCl 0 1.140699E-42 1.140699E-42 -2.056810E+02 -2.056810E+02 -3.116416E+01 -3.116416E+01 - --- O2 0 3.593286E-48 3.593286E-48 -1.422127E+02 -1.422127E+02 4.056158E+01 4.055833E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 2.602316E-08 5.387051E-10 - --- H2 1 1.827746E-04 1.829231E-04 -3.261853E+01 -3.261772E+01 -2.438330E-03 -9.961790E-07 - --- Norms of Delta G(): 2.533062E+01 2.532975E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658379E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -7.778509E-08 -3.289841E-09 + --- H2O 0 3.763899E-14 3.763899E-14 -1.525588E+02 -1.525588E+02 -2.855553E+01 -2.855553E+01 + --- NaCl 0 8.421545E-35 8.421545E-35 -1.806559E+02 -1.806559E+02 -6.139162E+00 -6.139162E+00 + --- O2 0 3.560203E-53 3.560203E-53 -1.468272E+02 -1.468272E+02 3.594400E+01 3.594391E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 4.496158E-09 1.536193E-11 + --- H2 1 1.829190E-07 1.829232E-07 -3.261774E+01 -3.261772E+01 -6.943728E-05 -1.806882E-09 + --- Norms of Delta G(): 1.890802E+01 1.890799E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462884E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+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) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 1.7868E-14 -1.8462E-08 | Normal calc: diag adjusted from 1.03323e+06 to 1.03323e+06 due to act coeff - --- H2O 5.3070E-14 1.8638E-12 -3.5120E+01 | Normal Calc - --- NaCl 1.1407E-42 3.5549E-41 -3.1164E+01 | Normal Calc - --- O2 3.5933E-48 0.0000E+00 4.0558E+01 | Skipped: IC = 0 and DG >0: 4.056E+01 - --- Cl- 2.2314E+02 -3.3150E-08 5.3871E-10 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 1.8292E-04 6.0741E-11 -9.9618E-07 | Normal calc: diag adjusted from 16400.3 to 16400.3 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.9357E-06 1.7868E-14 | Normal Major Calc - --- H2O 0 5.3070E-14 5.3070E-14 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-42 1.1407E-42 0.0000E+00 | minor species not considered - --- O2 0 3.5933E-48 3.5933E-48 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-3.3149E-08 | Line Search reduced step size from -3.31499e-08 to -3.3149e-08 - --- H2 1 1.8292E-04 1.8292E-04 6.0741E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 3.3149E-08 | - --- Na+ c 2.2314E+02 2.2314E+02-3.3149E-08 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.2150E-10 | - --- OH- c 1.9357E-06 1.9357E-06 1.7868E-14 | - --- OH c 3.6585E-04 3.6585E-04 1.2148E-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 = -1.2127713288937E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- subroutine FORCE: Beginning Slope = -7.83672e-17 - --- subroutine FORCE: End Slope = -1.43861e-20 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658463E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 -1.846186E-08 -3.962413E-10 - --- H2O 0 5.306995E-14 5.306995E-14 -1.591230E+02 -1.591230E+02 -3.511971E+01 -3.511971E+01 - --- NaCl 0 1.140699E-42 1.140699E-42 -2.056810E+02 -2.056810E+02 -3.116416E+01 -3.116416E+01 - --- O2 0 3.593286E-48 3.593286E-48 -1.422127E+02 -1.422127E+02 4.055833E+01 4.055833E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 5.387051E-10 2.131628E-13 - --- H2 1 1.829231E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -9.961790E-07 -1.203944E-10 - --- Norms of Delta G(): 2.532975E+01 2.532975E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- Increment counter increased, step is accepted: 17 - --- 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: H2O failed ============================================================================================================== - Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) + Iteration = 16, Iterations since last evaluation of optimal basis = 14 (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 - --- H+ 1 1.9357E-06 1.9357E-06 0.0000E+00 | Normal Major Calc - --- H2O 0 5.3070E-14 5.3070E-12 5.2539E-12 | minor species alternative calc - --- NaCl 0 1.1407E-42 1.1407E-40 1.1293E-40 | minor species alternative calc - --- O2 0 3.5933E-48 3.5933E-53-3.5933E-48 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02 0.0000E+00 | major species is converged - --- H2 1 1.8292E-04 1.8292E-04 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-1.1293E-40 | - --- Na+ c 2.2314E+02 2.2314E+02 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.2539E-12 | - --- OH- c 1.9357E-06 1.9357E-06 0.0000E+00 | - --- OH c 3.6585E-04 3.6585E-04 1.4373E-47 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc + --- H2O 0 3.7639E-14 3.7639E-12 3.7263E-12 | minor species alternative calc + --- NaCl 0 8.4215E-35 8.4215E-33 8.3373E-33 | minor species alternative calc + --- O2 0 3.5602E-53 3.5602E-58-3.5602E-53 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-8.3373E-33 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-12 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07 1.4241E-52 | --- 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 = -1.2127713288937E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- subroutine FORCE: Beginning Slope = -1.84516e-10 - --- subroutine FORCE: End Slope = -1.60321e-10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288938E+03 + --- subroutine FORCE: Beginning Slope = -1.06405e-10 + --- subroutine FORCE: End Slope = -8.92453e-11 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 -3.962413E-10 -3.962271E-10 - --- H2O 0 5.306995E-14 5.306995E-12 -1.591230E+02 -1.545178E+02 -3.511971E+01 -3.051454E+01 - --- NaCl 0 1.140699E-42 1.140699E-40 -2.056810E+02 -2.010758E+02 -3.116416E+01 -2.655899E+01 - --- O2 0 3.593286E-48 3.593286E-53 -1.422127E+02 -1.537257E+02 4.055833E+01 2.904540E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 2.131628E-13 2.273737E-13 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -1.203944E-10 -1.203944E-10 - --- Norms of Delta G(): 2.532975E+01 2.033123E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.289841E-09 -3.281130E-09 + --- H2O 0 3.763899E-14 3.763899E-12 -1.525588E+02 -1.479536E+02 -2.855553E+01 -2.395036E+01 + --- NaCl 0 8.421545E-35 8.421545E-33 -1.806559E+02 -1.760508E+02 -6.139162E+00 -1.533992E+00 + --- O2 0 3.560203E-53 3.560203E-58 -1.468272E+02 -1.583401E+02 3.594391E+01 2.443098E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.536193E-11 2.211209E-11 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.806882E-09 -1.808161E-09 + --- Norms of Delta G(): 1.890799E+01 1.398121E+01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462884E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288938E+03 + --- Increment counter increased, step is accepted: 17 + --- 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: H2O failed + +============================================================================================================== + Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc + --- H2O 0 3.7639E-12 3.7639E-10 3.7263E-10 | minor species alternative calc + --- NaCl 0 8.4215E-33 3.9048E-32 3.0626E-32 | minor species alternative calc + --- O2 0 3.5602E-58 3.5602E-63-3.5602E-58 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-3.0626E-32 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-10 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07 1.4241E-57 | + --- 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 = -1.2127713288938E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713289013E+03 + --- subroutine FORCE: Beginning Slope = -8.92453e-09 + --- subroutine FORCE: End Slope = -7.20852e-09 + --- 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 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.281130E-09 -2.411184E-09 + --- H2O 0 3.763899E-12 3.763899E-10 -1.479536E+02 -1.433484E+02 -2.395036E+01 -1.934519E+01 + --- NaCl 0 8.421545E-33 3.904774E-32 -1.760508E+02 -1.745168E+02 -1.533992E+00 -9.313794E-11 + --- O2 0 3.560203E-58 3.560203E-63 -1.583401E+02 -1.698530E+02 2.443098E+01 1.291806E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.211209E-11 6.977388E-10 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.808161E-09 -1.936854E-09 + --- Norms of Delta G(): 1.398121E+01 9.496600E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462884E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288938E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713289013E+03 --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1851,240 +1843,249 @@ VCS CALCULATION METHOD Iteration = 18, 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 - --- H+ 1 1.9357E-06 1.9357E-06 0.0000E+00 | Normal Major Calc - --- H2O 0 5.3070E-12 5.3070E-10 5.2539E-10 | minor species alternative calc - --- NaCl 0 1.1407E-40 1.1407E-38 1.1293E-38 | minor species alternative calc - --- O2 0 3.5933E-53 3.5933E-58-3.5933E-53 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02 0.0000E+00 | major species is converged - --- H2 1 1.8292E-04 1.8292E-04 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-1.1293E-38 | - --- Na+ c 2.2314E+02 2.2314E+02 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.2539E-10 | - --- OH- c 1.9357E-06 1.9357E-06 0.0000E+00 | - --- OH c 3.6585E-04 3.6585E-04 1.4373E-52 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc + --- H2O 0 3.7639E-10 3.7639E-08 3.7263E-08 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc + --- O2 0 3.5602E-63 3.5602E-68-3.5602E-63 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | Normal Major Calc + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-08 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07 1.4241E-62 | --- 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 = -1.2127713288937E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- subroutine FORCE: Beginning Slope = -1.60321e-08 - --- subroutine FORCE: End Slope = -1.36126e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289013E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- subroutine FORCE: Beginning Slope = -7.20852e-07 + --- subroutine FORCE: End Slope = -5.49251e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 -3.962271E-10 -3.950049E-10 - --- H2O 0 5.306995E-12 5.306995E-10 -1.545178E+02 -1.499126E+02 -3.051454E+01 -2.590937E+01 - --- NaCl 0 1.140699E-40 1.140699E-38 -2.010758E+02 -1.964706E+02 -2.655899E+01 -2.195382E+01 - --- O2 0 3.593286E-53 3.593286E-58 -1.537257E+02 -1.652386E+02 2.904540E+01 1.753248E+01 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 2.273737E-13 1.207923E-12 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -1.203944E-10 -1.205933E-10 - --- Norms of Delta G(): 2.033123E+01 1.560264E+01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -2.411184E-09 8.458291E-08 + --- H2O 0 3.763899E-10 3.763899E-08 -1.433484E+02 -1.387433E+02 -1.934519E+01 -1.474002E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.313794E-11 -9.408808E-09 + --- O2 0 3.560203E-63 3.560203E-68 -1.698530E+02 -1.813659E+02 1.291806E+01 1.405134E+00 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 6.977388E-10 6.825898E-08 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.936854E-09 -1.480788E-08 + --- Norms of Delta G(): 9.496600E+00 6.044867E+00 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462883E+00 + --- air = 4.0000006E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289013E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713294861E+03 --- Increment counter increased, step is accepted: 19 --- 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: H2O failed - -============================================================================================================== - Iteration = 19, 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 - --- H+ 1 1.9357E-06 1.9357E-06 0.0000E+00 | Normal Major Calc - --- H2O 0 5.3070E-10 5.3070E-08 5.2539E-08 | minor species alternative calc - --- NaCl 0 1.1407E-38 1.1407E-36 1.1293E-36 | minor species alternative calc - --- O2 0 3.5933E-58 3.5933E-63-3.5933E-58 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02 0.0000E+00 | major species is converged - --- H2 1 1.8292E-04 1.8292E-04 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-1.1293E-36 | - --- Na+ c 2.2314E+02 2.2314E+02 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.2539E-08 | - --- OH- c 1.9357E-06 1.9357E-06 0.0000E+00 | - --- OH c 3.6585E-04 3.6585E-04 1.4373E-57 | - --- 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 = -1.2127713288937E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288948E+06 - --- subroutine FORCE: Beginning Slope = -1.36126e-06 - --- subroutine FORCE: End Slope = -1.11931e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 -3.950049E-10 -2.723510E-10 - --- H2O 0 5.306995E-10 5.306995E-08 -1.499126E+02 -1.453075E+02 -2.590937E+01 -2.130420E+01 - --- NaCl 0 1.140699E-38 1.140699E-36 -1.964706E+02 -1.918654E+02 -2.195382E+01 -1.734865E+01 - --- O2 0 3.593286E-58 3.593286E-63 -1.652386E+02 -1.767515E+02 1.753248E+01 6.019554E+00 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 1.207923E-12 9.644907E-11 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -1.205933E-10 -1.387264E-10 - --- Norms of Delta G(): 1.560264E+01 1.148245E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000005E+03 - --- NaCl(S) = 4.7768556E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288948E+06 - --- Increment counter increased, step is accepted: 20 - --- 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: H2O failed - -============================================================================================================== - Iteration = 20, 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 - --- H+ 1 1.9357E-06 1.9357E-06 0.0000E+00 | Normal Major Calc - --- H2O 0 5.3070E-08 5.3070E-06 5.2539E-06 | minor species alternative calc - --- NaCl 0 1.1407E-36 1.1407E-34 1.1293E-34 | minor species alternative calc - --- O2 0 3.5933E-63 3.5933E-65-3.5574E-63 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02 0.0000E+00 | major species is converged - --- H2 1 1.8292E-04 1.8292E-04 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-1.1293E-34 | - --- Na+ c 2.2314E+02 2.2314E+02 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.2539E-06 | - --- OH- c 1.9357E-06 1.9357E-06 0.0000E+00 | - --- OH c 3.6585E-04 3.6585E-04 1.4229E-62 | - --- 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 = -1.2127713288948E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713289876E+06 - --- subroutine FORCE: Beginning Slope = -0.000111931 - --- subroutine FORCE: End Slope = -8.77355e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 -2.723510E-10 1.199358E-08 - --- H2O 0 5.306995E-08 5.306995E-06 -1.453075E+02 -1.407023E+02 -2.130420E+01 -1.669903E+01 - --- NaCl 0 1.140699E-36 1.140699E-34 -1.918654E+02 -1.872603E+02 -1.734865E+01 -1.274348E+01 - --- O2 0 3.593286E-63 3.593286E-65 -1.767515E+02 -1.813567E+02 6.019554E+00 1.414383E+00 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 9.644907E-11 9.622411E-09 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -1.387264E-10 -1.953509E-09 - --- Norms of Delta G(): 1.148245E+01 8.595101E+00 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+03 - --- air = 4.0000006E+03 - --- NaCl(S) = 4.7768556E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288948E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713289876E+06 - --- Increment counter increased, step is accepted: 21 - --- 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 = 21, Iterations since last evaluation of optimal basis = 19 (all species) + Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 -1.1608E-14 1.1994E-08 | Normal calc: diag adjusted from 1.03323e+06 to 1.03323e+06 due to act coeff - --- H2O 5.3070E-06 8.8622E-05 -1.6699E+01 | Normal calc: diag adjusted from 188431 to 188431 due to act coeff - --- NaCl 1.1407E-34 1.4536E-33 -1.2743E+01 | Normal Calc - --- O2 3.5933E-65 0.0000E+00 1.4144E+00 | Skipped: IC = 0 and DG >0: 1.414E+00 - --- Cl- 2.2314E+02 -5.9213E-07 9.6224E-09 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 1.8292E-04 1.1911E-13 -1.9535E-09 | Normal calc: diag adjusted from 16400.3 to 16400.3 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 -8.1863E-17 8.4583E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 3.7639E-08 5.5480E-07 -1.4740E+01 | Normal calc: diag adjusted from 2.65682e+07 to 2.65682e+07 due to act coeff + --- NaCl 3.9048E-32 3.6739E-40 -9.4088E-09 | Normal Calc + --- O2 3.5602E-68 0.0000E+00 1.4051E+00 | Skipped: IC = 0 and DG >0: 1.405E+00 + --- Cl- 2.2314E-01 -4.2004E-09 6.8259E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.8292E-07 9.0290E-16 -1.4808E-08 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.9357E-06-1.1608E-14 | Normal Major Calc - --- H2O 0 5.3070E-06 5.3070E-04 5.2539E-04 | minor species alternative calc - --- NaCl 0 1.1407E-34 1.1407E-32 1.1293E-32 | minor species alternative calc - --- O2 0 3.5933E-65 8.7344E-66-2.7198E-65 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02-5.9213E-07 | Line Search reduced step size from -5.92128e-07 to -5.92127e-07 - --- H2 1 1.8292E-04 1.8292E-04 1.1911E-13 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 5.9213E-07 | - --- Na+ c 2.2314E+02 2.2314E+02-5.9213E-07 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.2539E-04 | - --- OH- c 1.9357E-06 1.9357E-06-1.1608E-14 | - --- OH c 3.6585E-04 3.6585E-04 2.3823E-13 | + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09-8.1863E-17 | Line Search reduced step size from -8.18625e-17 to -8.18625e-17 + --- H2O 0 3.7639E-08 3.7639E-08 0.0000E+00 | minor species not considered + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-68 3.5602E-68 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-4.2004E-09 | Normal Major Calc + --- H2 1 1.8292E-07 1.8292E-07 9.0290E-16 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 4.2004E-09 | + --- Na+ c 2.2314E-01 2.2314E-01-4.2004E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.7239E-15 | + --- OH- c 1.9357E-09 1.9357E-09-8.1863E-17 | + --- OH c 3.6585E-07 3.6585E-07 1.8058E-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 = -1.2127713289876E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713358426E+06 - --- subroutine FORCE: Beginning Slope = -0.00877355 - --- subroutine FORCE: End Slope = -0.00635402 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- subroutine FORCE: Beginning Slope = -2.86715e-16 + --- subroutine FORCE: End Slope = -6.93309e-23 + --- 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 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 8.458291E-08 -5.024505E-08 + --- H2O 0 3.763899E-08 3.763899E-08 -1.387433E+02 -1.387433E+02 -1.474002E+01 -1.474002E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.408808E-09 -9.408808E-09 + --- O2 0 3.560203E-68 3.560203E-68 -1.813659E+02 -1.813659E+02 1.405134E+00 1.405134E+00 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 6.825898E-08 1.421085E-14 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.480788E-08 -1.523165E-08 + --- Norms of Delta G(): 6.044867E+00 6.044867E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462883E+00 + --- air = 4.0000006E+00 + --- NaCl(S) = 4.7768556E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713294861E+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) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 4.8629E-17 -5.0245E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 3.7639E-08 5.5480E-07 -1.4740E+01 | Normal calc: diag adjusted from 2.65682e+07 to 2.65682e+07 due to act coeff + --- NaCl 3.9048E-32 3.6739E-40 -9.4088E-09 | Normal Calc + --- O2 3.5602E-68 0.0000E+00 1.4051E+00 | Skipped: IC = 0 and DG >0: 1.405E+00 + --- Cl- 2.2314E-01 0.0000E+00 1.4211E-14 | Skipped: superconverged DG = 1.421E-14 + --- H2 1.8292E-07 9.2874E-16 -1.5232E-08 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 4.8629E-17 | Normal Major Calc + --- H2O 0 3.7639E-08 3.7639E-08 0.0000E+00 | minor species not considered + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered + --- O2 0 3.5602E-68 3.5602E-68 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 9.2874E-16 | Line Search reduced step size from 9.28741e-16 to 9.28739e-16 + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.9061E-15 | + --- OH- c 1.9357E-09 1.9357E-09 4.8629E-17 | + --- OH c 3.6585E-07 3.6585E-07 1.8575E-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 = -1.2127713294861E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- subroutine FORCE: Beginning Slope = -1.65896e-23 + --- subroutine FORCE: End Slope = 0 + --- 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 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -5.024505E-08 0.000000E+00 + --- H2O 0 3.763899E-08 3.763899E-08 -1.387433E+02 -1.387433E+02 -1.474002E+01 -1.474002E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.408808E-09 -9.408808E-09 + --- O2 0 3.560203E-68 3.560203E-68 -1.813659E+02 -1.813659E+02 1.405134E+00 1.405134E+00 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.421085E-14 1.421085E-14 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.523165E-08 0.000000E+00 + --- Norms of Delta G(): 6.044867E+00 6.044867E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462883E+00 + --- air = 4.0000006E+00 + --- NaCl(S) = 4.7768556E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- Increment counter increased, step is accepted: 21 + --- 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: H2O failed + +============================================================================================================== + Iteration = 21, 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 KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | major species is converged + --- H2O 0 3.7639E-08 3.7639E-06 3.7263E-06 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc + --- O2 0 3.5602E-68 8.7344E-69-2.6868E-68 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | major species is converged + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-06 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07 1.0747E-67 | + --- 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 = -1.2127713294861E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- subroutine FORCE: Beginning Slope = -5.49251e-05 + --- subroutine FORCE: End Slope = -3.77651e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231444E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+03 1.999999E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935676E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935676E-06 -1.517386E+01 -1.517386E+01 1.199358E-08 1.219510E-06 - --- H2O 0 5.306995E-06 5.306995E-04 -1.407023E+02 -1.360971E+02 -1.669903E+01 -1.209386E+01 - --- NaCl 0 1.140699E-34 1.140699E-32 -1.872603E+02 -1.826551E+02 -1.274348E+01 -8.138314E+00 - --- O2 0 3.593286E-65 8.734397E-66 -1.813567E+02 -1.827711E+02 1.414383E+00 1.810204E-07 - --- Cl- 1 2.231444E+02 2.231444E+02 -7.237746E+01 -7.237746E+01 9.622411E-09 9.525955E-07 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -1.953509E-09 -1.836251E-07 - --- Norms of Delta G(): 8.595101E+00 5.951101E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304523E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 1.999996E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517385E+01 0.000000E+00 8.699424E-06 + --- H2O 0 3.763899E-08 3.763899E-06 -1.387433E+02 -1.341381E+02 -1.474002E+01 -1.013485E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.408808E-09 -9.409733E-07 + --- O2 0 3.560203E-68 8.734397E-69 -1.813659E+02 -1.827711E+02 1.405134E+00 1.287098E-06 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.421085E-14 6.756137E-06 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 0.000000E+00 -1.287098E-06 + --- Norms of Delta G(): 6.044867E+00 4.137534E+00 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462878E+03 - --- air = 4.0000011E+03 - --- NaCl(S) = 4.7768556E+03 + --- NaCl_electrolyte = 2.4462846E+00 + --- air = 4.0000043E+00 + --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289876E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713708041E+03 --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2096,63 +2097,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 -1.1803E-12 1.2195E-06 | Normal calc: diag adjusted from 1.03323e+06 to 1.03323e+06 due to act coeff - --- H2O 5.3070E-04 6.4182E-03 -1.2094E+01 | Normal calc: diag adjusted from 1884.31 to 1884.31 due to act coeff - --- NaCl 1.1407E-32 9.2834E-32 -8.1383E+00 | Normal Calc - --- O2 8.7344E-66 0.0000E+00 1.8102E-07 | Skipped: IC = 0 and DG >0: 1.810E-07 - --- Cl- 2.2314E+02 -5.8619E-05 9.5260E-07 | Normal calc: diag adjusted from 0.00732768 to 0.0162506 due to act coeff - --- H2 1.8292E-04 1.1196E-11 -1.8363E-07 | Normal calc: diag adjusted from 16400.3 to 16400.3 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 -8.4196E-15 8.6994E-06 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 3.7639E-06 3.8147E-05 -1.0135E+01 | Normal calc: diag adjusted from 265682 to 265682 due to act coeff + --- NaCl 3.9048E-32 3.6743E-38 -9.4097E-07 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 1.2871E-06 | Skipped: IC = 0 and DG >0: 1.287E-06 + --- Cl- 2.2314E-01 -4.1575E-07 6.7561E-06 | Normal calc: diag adjusted from 7.32767 to 16.2506 due to act coeff + --- H2 1.8292E-07 7.8480E-14 -1.2871E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.9357E-06-1.1803E-12 | Line Search reduced step size from -1.18029e-12 to -1.18029e-12 - --- H2O 0 5.3070E-04 5.3070E-04 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-32 1.1407E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7344E-66 8.7344E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02-5.8619E-05 | Line Search reduced step size from -5.86192e-05 to -5.86192e-05 - --- H2 1 1.8292E-04 1.8292E-04 1.1196E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 5.8619E-05 | - --- Na+ c 2.2314E+02 2.2314E+02-5.8619E-05 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.1213E-11 | - --- OH- c 1.9357E-06 1.9357E-06-1.1803E-12 | - --- OH c 3.6585E-04 3.6585E-04 2.2393E-11 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09-8.4196E-15 | Line Search reduced step size from -8.41963e-15 to -8.41961e-15 + --- H2O 0 3.7639E-06 3.7639E-06 0.0000E+00 | minor species not considered + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-4.1575E-07 | Line Search reduced step size from -4.15747e-07 to -4.15747e-07 + --- H2 1 1.8292E-07 1.8292E-07 7.8480E-14 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 4.1575E-07 | + --- Na+ c 2.2314E-01 2.2314E-01-4.1575E-07 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.4854E-13 | + --- OH- c 1.9357E-09 1.9357E-09-8.4196E-15 | + --- OH c 3.6585E-07 3.6585E-07 1.5696E-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 = -1.2127713358426E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713358426E+06 - --- subroutine FORCE: Beginning Slope = -5.58404e-11 - --- subroutine FORCE: End Slope = -2.38539e-18 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- subroutine FORCE: Beginning Slope = -2.80884e-12 + --- subroutine FORCE: End Slope = -1.47342e-19 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E+02 2.231443E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999999E+03 1.999999E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-06 1.935675E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935676E-06 1.935675E-06 -1.517386E+01 -1.517386E+01 1.219510E-06 -7.012006E-07 - --- H2O 0 5.306995E-04 5.306995E-04 -1.360971E+02 -1.360971E+02 -1.209386E+01 -1.209386E+01 - --- NaCl 0 1.140699E-32 1.140699E-32 -1.826551E+02 -1.826551E+02 -8.138314E+00 -8.138314E+00 - --- O2 0 8.734397E-66 8.734397E-66 -1.827711E+02 -1.827711E+02 1.810204E-07 1.487533E-07 - --- Cl- 1 2.231444E+02 2.231443E+02 -7.237746E+01 -7.237746E+01 9.525955E-07 1.421085E-14 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -1.836251E-07 -2.125664E-07 - --- Norms of Delta G(): 5.951101E+00 5.951101E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304523E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231440E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999996E+00 1.999996E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935667E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658465E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935667E-09 -1.517385E+01 -1.517386E+01 8.699424E-06 -4.973159E-06 + --- H2O 0 3.763899E-06 3.763899E-06 -1.341381E+02 -1.341381E+02 -1.013485E+01 -1.013485E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.409733E-07 -9.409734E-07 + --- O2 0 8.734397E-69 8.734397E-69 -1.827711E+02 -1.827711E+02 1.287098E-06 1.078563E-06 + --- Cl- 1 2.231444E-01 2.231440E-01 -7.237746E+01 -7.237746E+01 6.756137E-06 1.705303E-13 + --- H2 1 1.829232E-07 1.829233E-07 -3.261772E+01 -3.261772E+01 -1.287098E-06 -1.507596E-06 + --- Norms of Delta G(): 4.137534E+00 4.137534E+00 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462877E+03 - --- air = 4.0000011E+03 - --- NaCl(S) = 4.7768557E+03 + --- NaCl_electrolyte = 2.4462838E+00 + --- air = 4.0000043E+00 + --- NaCl(S) = 4.7768560E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713358426E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713708041E+03 --- Increment counter increased, step is accepted: 23 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2163,63 +2164,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 6.7865E-13 -7.0120E-07 | Normal calc: diag adjusted from 1.03323e+06 to 1.03323e+06 due to act coeff - --- H2O 5.3070E-04 6.4182E-03 -1.2094E+01 | Normal calc: diag adjusted from 1884.31 to 1884.31 due to act coeff - --- NaCl 1.1407E-32 9.2834E-32 -8.1383E+00 | Normal Calc - --- O2 8.7344E-66 0.0000E+00 1.4875E-07 | Skipped: IC = 0 and DG >0: 1.488E-07 - --- Cl- 2.2314E+02 0.0000E+00 1.4211E-14 | Skipped: superconverged DG = 1.421E-14 - --- H2 1.8292E-04 1.2961E-11 -2.1257E-07 | Normal calc: diag adjusted from 16400.3 to 16400.3 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 4.8132E-15 -4.9732E-06 | Normal calc: diag adjusted from 1.03324e+09 to 1.03324e+09 due to act coeff + --- H2O 3.7639E-06 3.8147E-05 -1.0135E+01 | Normal calc: diag adjusted from 265682 to 265682 due to act coeff + --- NaCl 3.9048E-32 3.6743E-38 -9.4097E-07 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 1.0786E-06 | Skipped: IC = 0 and DG >0: 1.079E-06 + --- Cl- 2.2314E-01 0.0000E+00 1.7053E-13 | Skipped: superconverged DG = 1.705E-13 + --- H2 1.8292E-07 9.1925E-14 -1.5076E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.9357E-06 6.7865E-13 | Normal Major Calc - --- H2O 0 5.3070E-04 5.3070E-04 0.0000E+00 | minor species not considered - --- NaCl 0 1.1407E-32 1.1407E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7344E-66 8.7344E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2314E+02 0.0000E+00 | major species is converged - --- H2 1 1.8292E-04 1.8292E-04 1.2961E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 0.0000E+00 | - --- Na+ c 2.2314E+02 2.2314E+02 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.6601E-11 | - --- OH- c 1.9357E-06 1.9357E-06 6.7865E-13 | - --- OH c 3.6585E-04 3.6585E-04 2.5922E-11 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 4.8132E-15 | Normal Major Calc + --- H2O 0 3.7639E-06 3.7639E-06 0.0000E+00 | minor species not considered + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 9.1925E-14 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.8866E-13 | + --- OH- c 1.9357E-09 1.9357E-09 4.8132E-15 | + --- OH c 3.6585E-07 3.6585E-07 1.8385E-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 = -1.2127713358426E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713358426E+06 - --- subroutine FORCE: Beginning Slope = -3.23096e-18 - --- subroutine FORCE: End Slope = -3.85767e-26 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- subroutine FORCE: Beginning Slope = -1.62522e-19 + --- subroutine FORCE: End Slope = -5.89169e-26 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231443E+02 2.231443E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999999E+03 1.999999E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935675E-06 1.935675E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935675E-06 1.935675E-06 -1.517386E+01 -1.517386E+01 -7.012006E-07 -5.684342E-14 - --- H2O 0 5.306995E-04 5.306995E-04 -1.360971E+02 -1.360971E+02 -1.209386E+01 -1.209386E+01 - --- NaCl 0 1.140699E-32 1.140699E-32 -1.826551E+02 -1.826551E+02 -8.138314E+00 -8.138314E+00 - --- O2 0 8.734397E-66 8.734397E-66 -1.827711E+02 -1.827711E+02 1.487533E-07 -1.346685E-07 - --- Cl- 1 2.231443E+02 2.231443E+02 -7.237746E+01 -7.237746E+01 1.421085E-14 8.526513E-14 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261772E+01 -2.125664E-07 0.000000E+00 - --- Norms of Delta G(): 5.951101E+00 5.951101E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304523E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231440E-01 2.231440E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999996E+00 1.999996E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935667E-09 1.935672E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658465E-07 3.658467E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935667E-09 1.935672E-09 -1.517386E+01 -1.517386E+01 -4.973159E-06 -5.726974E-12 + --- H2O 0 3.763899E-06 3.763899E-06 -1.341381E+02 -1.341381E+02 -1.013485E+01 -1.013485E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.409734E-07 -9.409735E-07 + --- O2 0 8.734397E-69 8.734397E-69 -1.827711E+02 -1.827711E+02 1.078563E-06 -9.315642E-07 + --- Cl- 1 2.231440E-01 2.231440E-01 -7.237746E+01 -7.237746E+01 1.705303E-13 5.542233E-13 + --- H2 1 1.829233E-07 1.829234E-07 -3.261772E+01 -3.261772E+01 -1.507596E-06 -3.410605E-13 + --- Norms of Delta G(): 4.137534E+00 4.137534E+00 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462877E+03 - --- air = 4.0000011E+03 - --- NaCl(S) = 4.7768557E+03 + --- NaCl_electrolyte = 2.4462838E+00 + --- air = 4.0000043E+00 + --- NaCl(S) = 4.7768560E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713358426E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713708041E+03 --- Increment counter increased, step is accepted: 24 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2232,54 +2233,54 @@ VCS CALCULATION METHOD Iteration = 24, Iterations since last evaluation of optimal basis = 22 (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 - --- H+ 1 1.9357E-06 1.9357E-06 0.0000E+00 | major species is converged - --- H2O 0 5.3070E-04 5.3070E-02 5.2539E-02 | minor species alternative calc - --- NaCl 0 1.1407E-32 1.1407E-30 1.1293E-30 | minor species alternative calc - --- O2 0 8.7344E-66 8.7344E-66 1.1762E-72 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02 0.0000E+00 | major species is converged - --- H2 1 1.8292E-04 1.8292E-04 0.0000E+00 | major species is converged - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03-1.1293E-30 | - --- Na+ c 2.2314E+02 2.2314E+02 0.0000E+00 | - --- H2O(L) c 2.0000E+03 1.9999E+03-5.2539E-02 | - --- OH- c 1.9357E-06 1.9357E-06 0.0000E+00 | - --- OH c 3.6585E-04 3.6585E-04-4.7050E-72 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | major species is converged + --- H2O 0 3.7639E-06 3.7639E-04 3.7263E-04 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 3.6743E-38 | minor species alternative calc + --- O2 0 8.7344E-69 8.7344E-69 8.1367E-75 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | major species is converged + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-3.6743E-38 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 1.9996E+00-3.7263E-04 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07-3.2547E-74 | --- 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 = -1.2127713358426E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127717793882E+06 - --- subroutine FORCE: Beginning Slope = -0.635402 - --- subroutine FORCE: End Slope = -0.39345 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127737866019E+03 + --- subroutine FORCE: Beginning Slope = -0.00377651 + --- subroutine FORCE: End Slope = -0.00206051 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304524E+01 - --- NaCl(S) 4.776856E+03 4.776856E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231443E+02 2.231443E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999999E+03 1.999947E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.935675E-06 1.935675E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-04 3.658464E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 1.935675E-06 1.935675E-06 -1.517386E+01 -1.517377E+01 -5.684342E-14 1.226620E-04 - --- H2O 0 5.306995E-04 5.306995E-02 -1.360971E+02 -1.314920E+02 -1.209386E+01 -7.488694E+00 - --- NaCl 0 1.140699E-32 1.140699E-30 -1.826551E+02 -1.780499E+02 -8.138314E+00 -3.533157E+00 - --- O2 0 8.734397E-66 8.734398E-66 -1.827711E+02 -1.827711E+02 -1.346685E-07 1.814679E-05 - --- Cl- 1 2.231443E+02 2.231443E+02 -7.237746E+01 -7.237742E+01 8.526513E-14 9.526164E-05 - --- H2 1 1.829232E-04 1.829232E-04 -3.261772E+01 -3.261773E+01 0.000000E+00 -1.814679E-05 - --- Norms of Delta G(): 5.951101E+00 3.380427E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304532E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231440E-01 2.231440E-01 -1.021393E+02 -1.021390E+02 + --- H2O(L) 1.999996E+00 1.999623E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935672E-09 1.935672E-09 -1.088294E+02 -1.088292E+02 + --- OH 3.658467E-07 3.658467E-07 -1.076944E+02 -1.076945E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 + --- H+ 1 1.935672E-09 1.935672E-09 -1.517386E+01 -1.517327E+01 -5.726974E-12 8.700787E-04 + --- H2O 0 3.763899E-06 3.763899E-04 -1.341381E+02 -1.295330E+02 -1.013485E+01 -5.529695E+00 + --- NaCl 0 3.904774E-32 3.904778E-32 -1.745168E+02 -1.745169E+02 -9.409735E-07 -9.315207E-05 + --- O2 0 8.734397E-69 8.734405E-69 -1.827711E+02 -1.827712E+02 -9.315642E-07 1.286593E-04 + --- Cl- 1 2.231440E-01 2.231440E-01 -7.237746E+01 -7.237713E+01 5.542233E-13 6.757189E-04 + --- H2 1 1.829234E-07 1.829234E-07 -3.261772E+01 -3.261781E+01 -3.410605E-13 -1.286593E-04 + --- Norms of Delta G(): 4.137534E+00 2.257489E+00 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462352E+03 - --- air = 4.0000536E+03 - --- NaCl(S) = 4.7768557E+03 + --- NaCl_electrolyte = 2.4459111E+00 + --- air = 4.0003769E+00 + --- NaCl(S) = 4.7768560E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713358426E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127717793882E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127737866019E+03 --- Increment counter increased, step is accepted: 25 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2291,67 +2292,68 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 -1.1872E-10 1.2266E-04 | Normal calc: diag adjusted from 1.03323e+06 to 1.03323e+06 due to act coeff - --- H2O 5.3070E-02 3.9743E-01 -7.4887E+00 | Normal calc: diag adjusted from 18.8429 to 18.843 due to act coeff - --- NaCl 1.1407E-30 4.0303E-30 -3.5332E+00 | Normal Calc - --- O2 8.7344E-66 0.0000E+00 1.8147E-05 | Skipped: IC = 0 and DG >0: 1.815E-05 - --- Cl- 2.2314E+02 -5.8619E-03 9.5262E-05 | Normal calc: diag adjusted from 0.00732764 to 0.0162509 due to act coeff - --- H2 1.8292E-04 1.1065E-09 -1.8147E-05 | Normal calc: diag adjusted from 16400.3 to 16400.3 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 -8.4209E-13 8.7008E-04 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 3.7639E-04 2.0814E-03 -5.5297E+00 | Normal calc: diag adjusted from 2656.66 to 2656.77 due to act coeff + --- NaCl 3.9048E-32 3.6374E-36 -9.3152E-05 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 1.2866E-04 | Skipped: IC = 0 and DG >0: 1.287E-04 + --- Cl- 2.2314E-01 -4.1576E-05 6.7572E-04 | Normal calc: diag adjusted from 7.32744 to 16.2526 due to act coeff + --- H2 1.8292E-07 7.8449E-12 -1.2866E-04 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.9356E-06-1.1871E-10 | Line Search reduced step size from -1.18717e-10 to -1.18713e-10 - --- H2O 0 5.3070E-02 5.3070E+00 5.2539E+00 | minor species alternative calc - --- NaCl 0 1.1407E-30 3.9048E-29 3.7908E-29 | minor species alternative calc - --- O2 0 8.7344E-66 8.7342E-66-1.5850E-70 | minor species alternative calc - --- Cl- 1 2.2314E+02 2.2314E+02-5.8619E-03 | Line Search reduced step size from -0.00586195 to -0.00586192 - --- H2 1 1.8292E-04 1.8292E-04 1.1065E-09 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7769E+03 5.8619E-03 | - --- Na+ c 2.2314E+02 2.2314E+02-5.8619E-03 | - --- H2O(L) c 1.9999E+03 1.9947E+03-5.2539E+00 | - --- OH- c 1.9357E-06 1.9356E-06-1.1871E-10 | - --- OH c 3.6585E-04 3.6585E-04 2.2130E-09 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9348E-09-8.4191E-13 | Line Search reduced step size from -8.42094e-13 to -8.4191e-13 + --- H2O 0 3.7639E-04 3.7639E-02 3.7263E-02 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9051E-32 3.6376E-36 | minor species alternative calc + --- O2 0 8.7344E-69 8.7333E-69-1.1237E-72 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2310E-01-4.1575E-05 | Line Search reduced step size from -4.1576e-05 to -4.15747e-05 + --- H2 1 1.8292E-07 1.8293E-07 7.8449E-12 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 4.1575E-05 | + --- Na+ c 2.2314E-01 2.2310E-01-4.1575E-05 | + --- H2O(L) c 1.9996E+00 1.9624E+00-3.7263E-02 | + --- OH- c 1.9357E-09 1.9348E-09-8.4191E-13 | + --- OH c 3.6585E-07 3.6586E-07 1.5690E-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 = -1.2127717793882E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127919394421E+06 - --- subroutine FORCE: Beginning Slope = -39.345 - --- subroutine FORCE: End Slope = -15.1512 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127737866019E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128437990755E+03 + --- subroutine FORCE: Beginning Slope = -0.206051 + --- subroutine FORCE: End Slope = -0.0345133 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304524E+01 -2.304655E+01 - --- NaCl(S) 4.776856E+03 4.776862E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231443E+02 2.231384E+02 -1.021393E+02 -1.021345E+02 - --- H2O(L) 1.999947E+03 1.994693E+03 -1.240033E+02 -1.240043E+02 - --- OH- 1.935675E-06 1.935557E-06 -1.088294E+02 -1.088265E+02 - --- OH 3.658464E-04 3.658486E-04 -1.076944E+02 -1.076957E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151091E+02 - --- H+ 1 1.935675E-06 1.935557E-06 -1.517377E+01 -1.516555E+01 1.226620E-04 1.222325E-02 - --- H2O 0 5.306995E-02 5.306995E+00 -1.314920E+02 -1.268881E+02 -7.488694E+00 -2.883781E+00 - --- NaCl 0 1.140699E-30 3.904826E-29 -1.780499E+02 -1.745181E+02 -3.533157E+00 -1.312602E-03 - --- O2 0 8.734398E-66 8.734239E-66 -1.827711E+02 -1.827724E+02 1.814679E-05 1.801673E-03 - --- Cl- 1 2.231443E+02 2.231384E+02 -7.237742E+01 -7.237269E+01 9.526164E-05 9.547129E-03 - --- H2 1 1.829232E-04 1.829243E-04 -3.261773E+01 -3.261904E+01 -1.814679E-05 -1.825869E-03 - --- Norms of Delta G(): 3.380427E+00 1.177316E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305459E+01 + --- NaCl(S) 4.776856E+00 4.776898E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231440E-01 2.231024E-01 -1.021390E+02 -1.021050E+02 + --- H2O(L) 1.999623E+00 1.962361E+00 -1.240033E+02 -1.240110E+02 + --- OH- 1.935672E-09 1.934830E-09 -1.088292E+02 -1.088090E+02 + --- OH 3.658467E-07 3.658624E-07 -1.076945E+02 -1.077037E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082094E+02 + --- H+ 1 1.935672E-09 1.934830E-09 -1.517327E+01 -1.511409E+01 8.700787E-04 8.789841E-02 + --- H2O 0 3.763899E-04 3.763899E-02 -1.295330E+02 -1.249371E+02 -5.529695E+00 -9.261409E-01 + --- NaCl 0 3.904778E-32 3.905142E-32 -1.745169E+02 -1.745261E+02 -9.315207E-05 -9.271658E-03 + --- O2 0 8.734405E-69 8.733281E-69 -1.827712E+02 -1.827806E+02 1.286593E-04 1.233153E-02 + --- Cl- 1 2.231440E-01 2.231024E-01 -7.237713E+01 -7.234314E+01 6.757189E-04 6.864351E-02 + --- H2 1 1.829234E-07 1.829312E-07 -3.261781E+01 -3.262704E+01 -1.286593E-04 -1.250308E-02 + --- Norms of Delta G(): 2.257489E+00 3.809132E-01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4409695E+03 - --- air = 4.0053075E+03 - --- NaCl(S) = 4.7768616E+03 + --- NaCl_electrolyte = 2.4085654E+00 + --- air = 4.0376395E+00 + --- NaCl(S) = 4.7768976E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127717793882E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127919394421E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127737866019E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128437990755E+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: + --- Noncomponent turned from minor to major: H2O --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -2359,63 +2361,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9356E-06 -1.1829E-08 1.2223E-02 | Normal calc: diag adjusted from 1.03329e+06 to 1.03329e+06 due to act coeff - --- H2O 5.3070E+00 1.5308E+01 -2.8838E+00 | Normal calc: diag adjusted from 0.188273 to 0.188385 due to act coeff - --- NaCl 3.9048E-29 5.1255E-32 -1.3126E-03 | Normal Calc - --- O2 8.7342E-66 0.0000E+00 1.8017E-03 | Skipped: IC = 0 and DG >0: 1.802E-03 - --- Cl- 2.2314E+02 -5.8645E-01 9.5471E-03 | Normal calc: diag adjusted from 0.00732435 to 0.0162796 due to act coeff - --- H2 1.8292E-04 1.1133E-07 -1.8259E-03 | Normal calc: diag adjusted from 16400.2 to 16400.2 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9348E-09 -8.5034E-11 8.7898E-02 | Normal calc: diag adjusted from 1.03368e+09 to 1.03368e+09 due to act coeff + --- H2O 3.7639E-02 3.4905E-02 -9.2614E-01 | Normal calc: diag adjusted from 26.4149 to 26.5333 due to act coeff + --- NaCl 3.9051E-32 3.6207E-34 -9.2717E-03 | Normal Calc + --- O2 8.7333E-69 0.0000E+00 1.2332E-02 | Skipped: IC = 0 and DG >0: 1.233E-02 + --- Cl- 2.2310E-01 -4.1702E-03 6.8644E-02 | Normal calc: diag adjusted from 7.30375 to 16.4603 due to act coeff + --- H2 1.8293E-07 7.6240E-10 -1.2503E-02 | Normal calc: diag adjusted from 1.63996e+07 to 1.63996e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9356E-06 1.9238E-06-1.1793E-08 | Line Search reduced step size from -1.18294e-08 to -1.17932e-08 - --- H2O 0 5.3070E+00 5.3070E+00 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-29 3.9048E-29 0.0000E+00 | minor species not considered - --- O2 0 8.7342E-66 8.7342E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E+02 2.2255E+02-5.8619E-01 | Line Search reduced step size from -0.586447 to -0.586192 - --- H2 1 1.8292E-04 1.8304E-04 1.1133E-07 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7769E+03 4.7774E+03 5.8619E-01 | - --- Na+ c 2.2314E+02 2.2255E+02-5.8619E-01 | - --- H2O(L) c 1.9947E+03 1.9947E+03-2.1087E-07 | - --- OH- c 1.9356E-06 1.9238E-06-1.1793E-08 | - --- OH c 3.6585E-04 3.6607E-04 2.2266E-07 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9348E-09 1.8517E-09-8.3152E-11 | Line Search reduced step size from -8.50342e-11 to -8.31517e-11 + --- H2O 1 3.7639E-02 7.2544E-02 3.4905E-02 | Normal Major Calc + --- NaCl 0 3.9051E-32 3.9051E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7333E-69 8.7333E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.2310E-01 2.1894E-01-4.1574E-03 | Line Search reduced step size from -0.00417024 to -0.00415743 + --- H2 1 1.8293E-07 1.8369E-07 7.6240E-10 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7811E+00 4.1574E-03 | + --- Na+ c 2.2310E-01 2.1894E-01-4.1574E-03 | + --- H2O(L) c 1.9624E+00 1.9275E+00-3.4905E-02 | + --- OH- c 1.9348E-09 1.8517E-09-8.3152E-11 | + --- OH c 3.6586E-07 3.6739E-07 1.5248E-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 = -1.2127919394421E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127919422407E+06 - --- subroutine FORCE: Beginning Slope = -0.00559645 - --- subroutine FORCE: End Slope = -1.37424e-09 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128437990755E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128638665801E+03 + --- subroutine FORCE: Beginning Slope = -0.0326122 + --- subroutine FORCE: End Slope = -0.0100092 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304655E+01 -2.304655E+01 - --- NaCl(S) 4.776862E+03 4.777448E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231384E+02 2.225523E+02 -1.021345E+02 -1.021393E+02 - --- H2O(L) 1.994693E+03 1.994693E+03 -1.240043E+02 -1.240033E+02 - --- OH- 1.935557E-06 1.923763E-06 -1.088265E+02 -1.088329E+02 - --- OH 3.658486E-04 3.660713E-04 -1.076957E+02 -1.076951E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151091E+02 -5.151091E+02 - --- H+ 1 1.935557E-06 1.923763E-06 -1.516555E+01 -1.517737E+01 1.222325E-02 -7.032274E-03 - --- H2O 0 5.306995E+00 5.306995E+00 -1.268881E+02 -1.268881E+02 -2.883781E+00 -2.884847E+00 - --- NaCl 0 3.904826E-29 3.904826E-29 -1.745181E+02 -1.745181E+02 -1.312602E-03 -1.312602E-03 - --- O2 0 8.734239E-66 8.734239E-66 -1.827724E+02 -1.827724E+02 1.801673E-03 1.501115E-03 - --- Cl- 1 2.231384E+02 2.225523E+02 -7.237269E+01 -7.237746E+01 9.547129E-03 2.080583E-09 - --- H2 1 1.829243E-04 1.830357E-04 -3.261904E+01 -3.261843E+01 -1.825869E-03 -2.133749E-03 - --- Norms of Delta G(): 1.177316E+00 1.177738E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.305459E+01 -2.306320E+01 + --- NaCl(S) 4.776898E+00 4.781055E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231024E-01 2.189449E-01 -1.021050E+02 -1.021066E+02 + --- H2O(L) 1.962361E+00 1.927456E+00 -1.240110E+02 -1.240106E+02 + --- OH- 1.934830E-09 1.851679E-09 -1.088090E+02 -1.088351E+02 + --- OH 3.658624E-07 3.673872E-07 -1.077037E+02 -1.077082E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082094E+02 -5.082180E+02 + --- H+ 1 1.934830E-09 1.851679E-09 -1.511409E+01 -1.514198E+01 8.789841E-02 3.358415E-02 + --- H2O 1 3.763899E-02 7.254387E-02 -1.249371E+02 -1.242896E+02 -9.261409E-01 -2.789578E-01 + --- NaCl 0 3.905142E-32 3.905142E-32 -1.745261E+02 -1.745347E+02 -9.271658E-03 -1.787938E-02 + --- O2 0 8.733281E-69 8.733281E-69 -1.827806E+02 -1.827892E+02 1.233153E-02 2.223880E-02 + --- Cl- 1 2.231024E-01 2.189449E-01 -7.234314E+01 -7.234473E+01 6.864351E-02 6.547459E-02 + --- H2 1 1.829312E-07 1.836936E-07 -3.262704E+01 -3.263149E+01 -1.250308E-02 -2.656938E-02 + --- Norms of Delta G(): 3.809132E-01 1.188504E-01 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4397972E+03 - --- air = 4.0053075E+03 - --- NaCl(S) = 4.7774477E+03 + --- NaCl_electrolyte = 2.3653457E+00 + --- air = 4.0725444E+00 + --- NaCl(S) = 4.7810551E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127919394421E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127919422407E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128437990755E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128638665801E+03 --- Increment counter increased, step is accepted: 27 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2426,63 +2428,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9238E-06 6.7642E-09 -7.0323E-03 | Normal calc: diag adjusted from 1.03963e+06 to 1.03963e+06 due to act coeff - --- H2O 5.3070E+00 1.5314E+01 -2.8848E+00 | Normal calc: diag adjusted from 0.188272 to 0.188384 due to act coeff - --- NaCl 3.9048E-29 5.1255E-32 -1.3126E-03 | Normal Calc - --- O2 8.7342E-66 0.0000E+00 1.5011E-03 | Skipped: IC = 0 and DG >0: 1.501E-03 - --- Cl- 2.2255E+02 -1.2769E-07 2.0806E-09 | Normal calc: diag adjusted from 0.00734717 to 0.0162938 due to act coeff - --- H2 1.8304E-04 1.3018E-07 -2.1337E-03 | Normal calc: diag adjusted from 16390.2 to 16390.2 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8517E-09 -3.1094E-11 3.3584E-02 | Normal calc: diag adjusted from 1.0801e+09 to 1.0801e+09 due to act coeff + --- H2O 7.2544E-02 2.0280E-02 -2.7896E-01 | Normal calc: diag adjusted from 13.6353 to 13.7555 due to act coeff + --- NaCl 3.9051E-32 6.9822E-34 -1.7879E-02 | Normal Calc + --- O2 8.7333E-69 0.0000E+00 2.2239E-02 | Skipped: IC = 0 and DG >0: 2.224E-02 + --- Cl- 2.1894E-01 -3.9059E-03 6.5475E-02 | Normal calc: diag adjusted from 7.44363 to 16.7631 due to act coeff + --- H2 1.8369E-07 1.6269E-09 -2.6569E-02 | Normal calc: diag adjusted from 1.63315e+07 to 1.63315e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9238E-06 1.9305E-06 6.7642E-09 | Normal Major Calc - --- H2O 0 5.3070E+00 5.3070E+00 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-29 3.9048E-29 0.0000E+00 | minor species not considered - --- O2 0 8.7342E-66 8.7342E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.2255E+02 2.2255E+02-1.2769E-07 | Line Search reduced step size from -1.27692e-07 to -1.27691e-07 - --- H2 1 1.8304E-04 1.8317E-04 1.3018E-07 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7774E+03 4.7774E+03 1.2769E-07 | - --- Na+ c 2.2255E+02 2.2255E+02-1.2769E-07 | - --- H2O(L) c 1.9947E+03 1.9947E+03-2.6713E-07 | - --- OH- c 1.9238E-06 1.9305E-06 6.7642E-09 | - --- OH c 3.6607E-04 3.6633E-04 2.6037E-07 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8517E-09 1.8208E-09-3.0832E-11 | Line Search reduced step size from -3.10935e-11 to -3.08317e-11 + --- H2O 1 7.2544E-02 9.2824E-02 2.0280E-02 | Normal Major Calc + --- NaCl 0 3.9051E-32 3.9051E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7333E-69 8.7333E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1894E-01 2.1505E-01-3.8944E-03 | Line Search reduced step size from -0.00390587 to -0.00389442 + --- H2 1 1.8369E-07 1.8532E-07 1.6269E-09 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7811E+00 4.7849E+00 3.8944E-03 | + --- Na+ c 2.1894E-01 2.1505E-01-3.8944E-03 | + --- H2O(L) c 1.9275E+00 1.9072E+00-2.0280E-02 | + --- OH- c 1.8517E-09 1.8208E-09-3.0832E-11 | + --- OH c 3.6739E-07 3.7064E-07 3.2538E-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 = -1.2127919422407E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127919422407E+06 - --- subroutine FORCE: Beginning Slope = -3.25348e-10 - --- subroutine FORCE: End Slope = -1.82304e-13 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128638665801E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672055470E+03 + --- subroutine FORCE: Beginning Slope = -0.00591217 + --- subroutine FORCE: End Slope = -0.000970617 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304655E+01 -2.304655E+01 - --- NaCl(S) 4.777448E+03 4.777448E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.225523E+02 2.225523E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.994693E+03 1.994693E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.923763E-06 1.930528E-06 -1.088329E+02 -1.088294E+02 - --- OH 3.660713E-04 3.663317E-04 -1.076951E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151091E+02 -5.151091E+02 - --- H+ 1 1.923763E-06 1.930528E-06 -1.517737E+01 -1.517386E+01 -7.032274E-03 -1.233520E-05 - --- H2O 0 5.306995E+00 5.306995E+00 -1.268881E+02 -1.268881E+02 -2.884847E+00 -2.884847E+00 - --- NaCl 0 3.904826E-29 3.904826E-29 -1.745181E+02 -1.745181E+02 -1.312602E-03 -1.312602E-03 - --- O2 0 8.734239E-66 8.734239E-66 -1.827724E+02 -1.827724E+02 1.501115E-03 -1.342872E-03 - --- Cl- 1 2.225523E+02 2.225523E+02 -7.237746E+01 -7.237746E+01 2.080583E-09 5.544649E-10 - --- H2 1 1.830357E-04 1.831658E-04 -3.261843E+01 -3.261772E+01 -2.133749E-03 -7.588872E-07 - --- Norms of Delta G(): 1.177738E+00 1.177734E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306320E+01 -2.306817E+01 + --- NaCl(S) 4.781055E+00 4.784949E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.189449E-01 2.150505E-01 -1.021066E+02 -1.021201E+02 + --- H2O(L) 1.927456E+00 1.907176E+00 -1.240106E+02 -1.240076E+02 + --- OH- 1.851679E-09 1.820847E-09 -1.088351E+02 -1.088420E+02 + --- OH 3.673872E-07 3.706410E-07 -1.077082E+02 -1.077043E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082180E+02 -5.082230E+02 + --- H+ 1 1.851679E-09 1.820847E-09 -1.514198E+01 -1.516442E+01 3.358415E-02 1.148658E-03 + --- H2O 1 7.254387E-02 9.282358E-02 -1.242896E+02 -1.240480E+02 -2.789578E-01 -4.046965E-02 + --- NaCl 0 3.905142E-32 3.905142E-32 -1.745347E+02 -1.745396E+02 -1.787938E-02 -2.284664E-02 + --- O2 0 8.733281E-69 8.733281E-69 -1.827892E+02 -1.827941E+02 2.223880E-02 7.978211E-03 + --- Cl- 1 2.189449E-01 2.150505E-01 -7.234473E+01 -7.235822E+01 6.547459E-02 3.849208E-02 + --- H2 1 1.836936E-07 1.853205E-07 -3.263149E+01 -3.262764E+01 -2.656938E-02 -2.112626E-02 + --- Norms of Delta G(): 1.188504E-01 2.630809E-02 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4397972E+03 - --- air = 4.0053075E+03 - --- NaCl(S) = 4.7774477E+03 + --- NaCl_electrolyte = 2.3372771E+00 + --- air = 4.0928241E+00 + --- NaCl(S) = 4.7849495E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127919422407E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127919422407E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128638665801E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128672055470E+03 --- Increment counter increased, step is accepted: 28 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2493,128 +2495,136 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9305E-06 1.1907E-11 -1.2335E-05 | Normal calc: diag adjusted from 1.03599e+06 to 1.03599e+06 due to act coeff - --- H2O 5.3070E+00 1.5314E+01 -2.8848E+00 | Normal calc: diag adjusted from 0.188272 to 0.188384 due to act coeff - --- NaCl 3.9048E-29 5.1255E-32 -1.3126E-03 | Normal Calc - --- O2 8.7342E-66 1.1729E-68 -1.3429E-03 | Normal Calc - --- Cl- 2.2255E+02 -3.4029E-08 5.5446E-10 | Normal calc: diag adjusted from 0.00734717 to 0.0162938 due to act coeff - --- H2 1.8317E-04 4.6334E-11 -7.5889E-07 | Normal calc: diag adjusted from 16378.6 to 16378.6 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8208E-09 -1.0458E-12 1.1487E-03 | Normal calc: diag adjusted from 1.09839e+09 to 1.09839e+09 due to act coeff + --- H2O 9.2824E-02 3.7665E-03 -4.0470E-02 | Normal calc: diag adjusted from 10.6253 to 10.7447 due to act coeff + --- NaCl 3.9051E-32 8.9219E-34 -2.2847E-02 | Normal Calc + --- O2 8.7333E-69 0.0000E+00 7.9782E-03 | Skipped: IC = 0 and DG >0: 7.978E-03 + --- Cl- 2.1505E-01 -2.2666E-03 3.8492E-02 | Normal calc: diag adjusted from 7.58875 to 16.9821 due to act coeff + --- H2 1.8532E-07 1.3050E-09 -2.1126E-02 | Normal calc: diag adjusted from 1.61882e+07 to 1.61882e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9305E-06 1.9305E-06 1.1907E-11 | Normal Major Calc - --- H2O 0 5.3070E+00 5.3070E+00 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-29 3.9048E-29 0.0000E+00 | minor species not considered - --- O2 0 8.7342E-66 8.7342E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.2255E+02 2.2255E+02-3.4028E-08 | Line Search reduced step size from -3.40292e-08 to -3.40283e-08 - --- H2 1 1.8317E-04 1.8317E-04 4.6334E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7774E+03 4.7774E+03 3.4028E-08 | - --- Na+ c 2.2255E+02 2.2255E+02-3.4028E-08 | - --- H2O(L) c 1.9947E+03 1.9947E+03-1.0457E-10 | - --- OH- c 1.9305E-06 1.9305E-06 1.1907E-11 | - --- OH c 3.6633E-04 3.6633E-04 9.2668E-11 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8208E-09 1.8198E-09-1.0455E-12 | Line Search reduced step size from -1.04576e-12 to -1.04546e-12 + --- H2O 1 9.2824E-02 9.6590E-02 3.7665E-03 | Normal Major Calc + --- NaCl 0 3.9051E-32 3.9051E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7333E-69 8.7333E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1505E-01 2.1279E-01-2.2627E-03 | Line Search reduced step size from -0.00226662 to -0.00226268 + --- H2 1 1.8532E-07 1.8663E-07 1.3050E-09 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7849E+00 4.7872E+00 2.2627E-03 | + --- Na+ c 2.1505E-01 2.1279E-01-2.2627E-03 | + --- H2O(L) c 1.9072E+00 1.9034E+00-3.7665E-03 | + --- OH- c 1.8208E-09 1.8198E-09-1.0455E-12 | + --- OH c 3.7064E-07 3.7325E-07 2.6101E-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 = -1.2127919422407E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127919422407E+06 - --- subroutine FORCE: Beginning Slope = -2.00902e-16 - --- subroutine FORCE: End Slope = -2.21647e-20 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672055470E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673426323E+03 + --- subroutine FORCE: Beginning Slope = -0.000239523 + --- subroutine FORCE: End Slope = -3.55559e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.304655E+01 -2.304655E+01 - --- NaCl(S) 4.777448E+03 4.777448E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.225523E+02 2.225523E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.994693E+03 1.994693E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.930528E-06 1.930540E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.663317E-04 3.663318E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151091E+02 -5.151091E+02 - --- H+ 1 1.930528E-06 1.930540E-06 -1.517386E+01 -1.517386E+01 -1.233520E-05 -4.458656E-10 - --- H2O 0 5.306995E+00 5.306995E+00 -1.268881E+02 -1.268881E+02 -2.884847E+00 -2.884847E+00 - --- NaCl 0 3.904826E-29 3.904826E-29 -1.745181E+02 -1.745181E+02 -1.312602E-03 -1.312602E-03 - --- O2 0 8.734239E-66 8.734239E-66 -1.827724E+02 -1.827724E+02 -1.342872E-03 -1.343883E-03 - --- Cl- 1 2.225523E+02 2.225523E+02 -7.237746E+01 -7.237746E+01 5.544649E-10 3.268497E-13 - --- H2 1 1.831658E-04 1.831659E-04 -3.261772E+01 -3.261772E+01 -7.588872E-07 -1.237481E-10 - --- Norms of Delta G(): 1.177734E+00 1.177734E+00 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306817E+01 -2.306909E+01 + --- NaCl(S) 4.784949E+00 4.787212E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.150505E-01 2.127878E-01 -1.021201E+02 -1.021357E+02 + --- H2O(L) 1.907176E+00 1.903410E+00 -1.240076E+02 -1.240041E+02 + --- OH- 1.820847E-09 1.819801E-09 -1.088420E+02 -1.088414E+02 + --- OH 3.706410E-07 3.732511E-07 -1.077043E+02 -1.076982E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082230E+02 -5.082239E+02 + --- H+ 1 1.820847E-09 1.819801E-09 -1.516442E+01 -1.518179E+01 1.148658E-03 -1.917491E-02 + --- H2O 1 9.282358E-02 9.659005E-02 -1.240480E+02 -1.240092E+02 -4.046965E-02 -5.130781E-03 + --- NaCl 0 3.905142E-32 3.905142E-32 -1.745396E+02 -1.745406E+02 -2.284664E-02 -2.376648E-02 + --- O2 0 8.733281E-69 8.733281E-69 -1.827941E+02 -1.827951E+02 7.978211E-03 -1.029924E-02 + --- Cl- 1 2.150505E-01 2.127878E-01 -7.235822E+01 -7.237388E+01 3.849208E-02 7.173345E-03 + --- H2 1 1.853205E-07 1.866255E-07 -3.262764E+01 -3.262154E+01 -2.112626E-02 -9.866215E-03 + --- Norms of Delta G(): 2.630809E-02 1.422276E-02 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4397972E+03 - --- air = 4.0053075E+03 - --- NaCl(S) = 4.7774477E+03 + --- NaCl_electrolyte = 2.3289853E+00 + --- air = 4.0965906E+00 + --- NaCl(S) = 4.7872122E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127919422407E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127919422407E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672055470E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673426323E+03 --- Increment counter increased, step is accepted: 29 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: H2O failed ============================================================================================================== Iteration = 29, Iterations since last evaluation of optimal basis = 27 (all species) - --- vcs_RxnStepSizes not called because all majors have converged + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8198E-09 1.7447E-11 -1.9175E-02 | Normal calc: diag adjusted from 1.09902e+09 to 1.09902e+09 due to act coeff + --- H2O 9.6590E-02 4.9706E-04 -5.1308E-03 | Normal calc: diag adjusted from 10.2049 to 10.3222 due to act coeff + --- NaCl 3.9051E-32 9.2811E-34 -2.3766E-02 | Normal Calc + --- O2 8.7333E-69 8.9946E-71 -1.0299E-02 | Normal Calc + --- Cl- 2.1279E-01 -4.2038E-04 7.1733E-03 | Normal calc: diag adjusted from 7.68155 to 17.064 due to act coeff + --- H2 1.8663E-07 6.1376E-10 -9.8662E-03 | Normal calc: diag adjusted from 1.6075e+07 to 1.6075e+07 due to act coeff + ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9305E-06 1.9305E-06 0.0000E+00 | Normal Major Calc - --- H2O 0 5.3070E+00 9.5000E+01 8.9693E+01 | minor species alternative calc - --- NaCl 0 3.9048E-29 3.9100E-29 5.1288E-32 | minor species alternative calc - --- O2 0 8.7342E-66 8.7460E-66 1.1746E-68 | minor species alternative calc - --- Cl- 1 2.2255E+02 2.2255E+02 0.0000E+00 | major species is converged - --- H2 1 1.8317E-04 1.8317E-04 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7774E+03 4.7774E+03-5.1288E-32 | - --- Na+ c 2.2255E+02 2.2255E+02 0.0000E+00 | - --- H2O(L) c 1.9947E+03 1.9050E+03-8.9693E+01 | - --- OH- c 1.9305E-06 1.9305E-06 0.0000E+00 | - --- OH c 3.6633E-04 3.6633E-04-4.6983E-68 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8198E-09 1.8372E-09 1.7447E-11 | Normal Major Calc + --- H2O 1 9.6590E-02 9.7087E-02 4.9706E-04 | Normal Major Calc + --- NaCl 0 3.9051E-32 3.9991E-32 9.3923E-34 | minor species alternative calc + --- O2 0 8.7333E-69 8.8237E-69 9.0411E-71 | minor species alternative calc + --- Cl- 1 2.1279E-01 2.1237E-01-4.2024E-04 | Line Search reduced step size from -0.000420378 to -0.000420241 + --- H2 1 1.8663E-07 1.8724E-07 6.1376E-10 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7872E+00 4.7876E+00 4.2024E-04 | + --- Na+ c 2.1279E-01 2.1237E-01-4.2024E-04 | + --- H2O(L) c 1.9034E+00 1.9029E+00-4.9706E-04 | + --- OH- c 1.8198E-09 1.8372E-09 1.7447E-11 | + --- OH c 3.7325E-07 3.7448E-07 1.2275E-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 = -1.2127919422407E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128664718909E+06 - --- subroutine FORCE: Beginning Slope = -258.75 - --- subroutine FORCE: End Slope = -0.250825 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673426323E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458154E+03 + --- subroutine FORCE: Beginning Slope = -5.56486e-06 + --- subroutine FORCE: End Slope = -8.02969e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.304655E+01 -2.306870E+01 - --- NaCl(S) 4.777448E+03 4.777448E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.225523E+02 2.225523E+02 -1.021393E+02 -1.020546E+02 - --- H2O(L) 1.994693E+03 1.905000E+03 -1.240033E+02 -1.240226E+02 - --- OH- 1.930540E-06 1.930540E-06 -1.088294E+02 -1.087787E+02 - --- OH 3.663318E-04 3.663318E-04 -1.076944E+02 -1.077165E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151091E+02 -5.151313E+02 - --- H+ 1 1.930540E-06 1.930540E-06 -1.517386E+01 -1.502565E+01 -4.458656E-10 2.182319E-01 - --- H2O 0 5.306995E+00 9.499962E+01 -1.268881E+02 -1.240254E+02 -2.884847E+00 -2.796499E-03 - --- NaCl 0 3.904826E-29 3.909955E-29 -1.745181E+02 -1.745389E+02 -1.312602E-03 -2.214639E-02 - --- O2 0 8.734239E-66 8.745985E-66 -1.827724E+02 -1.827932E+02 -1.343883E-03 2.773939E-02 - --- Cl- 1 2.225523E+02 2.225523E+02 -7.237746E+01 -7.229274E+01 3.268497E-13 1.694501E-01 - --- H2 1 1.831659E-04 1.831659E-04 -3.261772E+01 -3.263986E+01 -1.237481E-10 -2.773939E-02 - --- Norms of Delta G(): 1.177734E+00 1.142918E-01 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306909E+01 -2.306921E+01 + --- NaCl(S) 4.787212E+00 4.787632E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.127878E-01 2.123676E-01 -1.021357E+02 -1.021388E+02 + --- H2O(L) 1.903410E+00 1.902913E+00 -1.240041E+02 -1.240034E+02 + --- OH- 1.819801E-09 1.837249E-09 -1.088414E+02 -1.088318E+02 + --- OH 3.732511E-07 3.744786E-07 -1.076982E+02 -1.076951E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02 + --- H+ 1 1.819801E-09 1.837249E-09 -1.518179E+01 -1.517572E+01 -1.917491E-02 -4.154694E-03 + --- H2O 1 9.659005E-02 9.708711E-02 -1.240092E+02 -1.240042E+02 -5.130781E-03 -8.146386E-04 + --- NaCl 0 3.905142E-32 3.999065E-32 -1.745406E+02 -1.745169E+02 -2.376648E-02 -1.213289E-04 + --- O2 0 8.733281E-69 8.823692E-69 -1.827951E+02 -1.827849E+02 -1.029924E-02 -1.137849E-02 + --- Cl- 1 2.127878E-01 2.123676E-01 -7.237388E+01 -7.237699E+01 7.173345E-03 9.471745E-04 + --- H2 1 1.866255E-07 1.872393E-07 -3.262154E+01 -3.261838E+01 -9.866215E-03 -1.771065E-03 + --- Norms of Delta G(): 1.422276E-02 5.024005E-03 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3501045E+03 - --- air = 4.0950002E+03 - --- NaCl(S) = 4.7774477E+03 + --- NaCl_electrolyte = 2.3276477E+00 + --- air = 4.0970877E+00 + --- NaCl(S) = 4.7876324E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127919422407E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128664718909E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673426323E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458154E+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: - --- Noncomponent turned from minor to major: H2O --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -2622,63 +2632,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9305E-06 -2.1065E-07 2.1823E-01 | Normal calc: diag adjusted from 1.03598e+06 to 1.03598e+06 due to act coeff - --- H2O 9.5000E+01 2.6604E-01 -2.7965E-03 | Normal calc: diag adjusted from 0.0103816 to 0.0105116 due to act coeff - --- NaCl 3.9100E-29 8.6591E-31 -2.2146E-02 | Normal Calc - --- O2 8.7460E-66 0.0000E+00 2.7739E-02 | Skipped: IC = 0 and DG >0: 2.774E-02 - --- Cl- 2.2255E+02 -1.0080E+01 1.6945E-01 | Normal calc: diag adjusted from 0.0072846 to 0.0168097 due to act coeff - --- H2 1.8317E-04 1.6936E-06 -2.7739E-02 | Normal calc: diag adjusted from 16378.6 to 16378.6 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8372E-09 3.8166E-12 -4.1547E-03 | Normal calc: diag adjusted from 1.08858e+09 to 1.08858e+09 due to act coeff + --- H2O 9.7087E-02 7.9333E-05 -8.1464E-04 | Normal calc: diag adjusted from 10.1518 to 10.2687 due to act coeff + --- NaCl 3.9991E-32 4.8520E-36 -1.2133E-04 | Normal Calc + --- O2 8.8237E-69 1.0040E-70 -1.1378E-02 | Normal Calc + --- Cl- 2.1237E-01 -5.5461E-05 9.4717E-04 | Normal calc: diag adjusted from 7.69916 to 17.0782 due to act coeff + --- H2 1.8724E-07 1.1054E-10 -1.7711E-03 | Normal calc: diag adjusted from 1.60223e+07 to 1.60223e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9305E-06 1.7316E-06-1.9894E-07 | Line Search reduced step size from -2.10653e-07 to -1.98939e-07 - --- H2O 1 9.5000E+01 9.5266E+01 2.6604E-01 | Normal Major Calc - --- NaCl 0 3.9100E-29 3.9100E-29 0.0000E+00 | minor species not considered - --- O2 0 8.7460E-66 8.7460E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.2255E+02 2.1255E+02-1.0007E+01 | Line Search reduced step size from -10.0805 to -10.0066 - --- H2 1 1.8317E-04 1.8486E-04 1.6936E-06 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7774E+03 4.7875E+03 1.0007E+01 | - --- Na+ c 2.2255E+02 2.1255E+02-1.0007E+01 | - --- H2O(L) c 1.9050E+03 1.9047E+03-2.6604E-01 | - --- OH- c 1.9305E-06 1.7316E-06-1.9894E-07 | - --- OH c 3.6633E-04 3.6972E-04 3.3873E-06 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8372E-09 1.8411E-09 3.8166E-12 | Normal Major Calc + --- H2O 1 9.7087E-02 9.7166E-02 7.9333E-05 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered + --- O2 0 8.8237E-69 8.8237E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1237E-01 2.1231E-01-5.5459E-05 | Line Search reduced step size from -5.5461e-05 to -5.54586e-05 + --- H2 1 1.8724E-07 1.8735E-07 1.1054E-10 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7876E+00 4.7877E+00 5.5459E-05 | + --- Na+ c 2.1237E-01 2.1231E-01-5.5459E-05 | + --- H2O(L) c 1.9029E+00 1.9028E+00-7.9333E-05 | + --- OH- c 1.8372E-09 1.8411E-09 3.8166E-12 | + --- OH c 3.7448E-07 3.7470E-07 2.2108E-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 = -1.2128664718909E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673273685E+06 - --- subroutine FORCE: Beginning Slope = -1.69637 - --- subroutine FORCE: End Slope = -0.0103127 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458154E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458823E+03 + --- subroutine FORCE: Beginning Slope = -1.17157e-07 + --- subroutine FORCE: End Slope = -1.67962e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306870E+01 -2.306876E+01 - --- NaCl(S) 4.777448E+03 4.787454E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.225523E+02 2.125456E+02 -1.020546E+02 -1.021391E+02 - --- H2O(L) 1.905000E+03 1.904734E+03 -1.240226E+02 -1.240033E+02 - --- OH- 1.930540E-06 1.731601E-06 -1.087787E+02 -1.088920E+02 - --- OH 3.663318E-04 3.697190E-04 -1.077165E+02 -1.077074E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151313E+02 -5.151313E+02 - --- H+ 1 1.930540E-06 1.731601E-06 -1.502565E+01 -1.523615E+01 2.182319E-01 -1.248312E-01 - --- H2O 1 9.499962E+01 9.526566E+01 -1.240254E+02 -1.240227E+02 -2.796499E-03 -1.935727E-02 - --- NaCl 0 3.909955E-29 3.909955E-29 -1.745389E+02 -1.745390E+02 -2.214639E-02 -2.221136E-02 - --- O2 0 8.745985E-66 8.745985E-66 -1.827932E+02 -1.827933E+02 2.773939E-02 2.970303E-02 - --- Cl- 1 2.225523E+02 2.125456E+02 -7.229274E+01 -7.237721E+01 1.694501E-01 5.159423E-04 - --- H2 1 1.831659E-04 1.848595E-04 -3.263986E+01 -3.263073E+01 -2.773939E-02 -3.890700E-02 - --- Norms of Delta G(): 1.142918E-01 5.604637E-02 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306923E+01 + --- NaCl(S) 4.787632E+00 4.787688E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123676E-01 2.123121E-01 -1.021388E+02 -1.021392E+02 + --- H2O(L) 1.902913E+00 1.902833E+00 -1.240034E+02 -1.240033E+02 + --- OH- 1.837249E-09 1.841065E-09 -1.088318E+02 -1.088297E+02 + --- OH 3.744786E-07 3.746997E-07 -1.076951E+02 -1.076945E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.837249E-09 1.841065E-09 -1.517572E+01 -1.517408E+01 -4.154694E-03 -5.068985E-04 + --- H2O 1 9.708711E-02 9.716644E-02 -1.240042E+02 -1.240034E+02 -8.146386E-04 -1.060321E-04 + --- NaCl 0 3.999065E-32 3.999065E-32 -1.745169E+02 -1.745169E+02 -1.213289E-04 -1.406920E-04 + --- O2 0 8.823692E-69 8.823692E-69 -1.827849E+02 -1.827849E+02 -1.137849E-02 -1.350348E-02 + --- Cl- 1 2.123676E-01 2.123121E-01 -7.237699E+01 -7.237739E+01 9.471745E-04 1.511831E-04 + --- H2 1 1.872393E-07 1.873498E-07 -3.261838E+01 -3.261781E+01 -1.771065E-03 -2.362595E-04 + --- Norms of Delta G(): 5.024005E-03 5.518312E-03 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3298252E+03 - --- air = 4.0952662E+03 - --- NaCl(S) = 4.7874544E+03 + --- NaCl_electrolyte = 2.3274575E+00 + --- air = 4.0971670E+00 + --- NaCl(S) = 4.7876879E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128664718909E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673273685E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458154E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458823E+03 --- Increment counter increased, step is accepted: 31 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2689,63 +2699,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7316E-06 1.0808E-07 -1.2483E-01 | Normal calc: diag adjusted from 1.155e+06 to 1.155e+06 due to act coeff - --- H2O 9.5266E+01 1.8497E+00 -1.9357E-02 | Normal calc: diag adjusted from 0.0103486 to 0.0104652 due to act coeff - --- NaCl 3.9100E-29 8.6845E-31 -2.2211E-02 | Normal Calc - --- O2 8.7460E-66 0.0000E+00 2.9703E-02 | Skipped: IC = 0 and DG >0: 2.970E-02 - --- Cl- 2.1255E+02 -3.0238E-02 5.1594E-04 | Normal calc: diag adjusted from 0.00769288 to 0.0170625 due to act coeff - --- H2 1.8486E-04 2.3974E-06 -3.8907E-02 | Normal calc: diag adjusted from 16228.5 to 16228.5 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8411E-09 4.6662E-13 -5.0690E-04 | Normal calc: diag adjusted from 1.08633e+09 to 1.08633e+09 due to act coeff + --- H2O 9.7166E-02 1.0334E-05 -1.0603E-04 | Normal calc: diag adjusted from 10.1434 to 10.2602 due to act coeff + --- NaCl 3.9991E-32 5.6264E-36 -1.4069E-04 | Normal Calc + --- O2 8.8237E-69 1.1915E-70 -1.3503E-02 | Normal Calc + --- Cl- 2.1231E-01 -8.8514E-06 1.5118E-04 | Normal calc: diag adjusted from 7.70148 to 17.0802 due to act coeff + --- H2 1.8735E-07 1.4754E-11 -2.3626E-04 | Normal calc: diag adjusted from 1.60128e+07 to 1.60128e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.7316E-06 1.8397E-06 1.0808E-07 | Normal Major Calc - --- H2O 1 9.5266E+01 9.7115E+01 1.8497E+00 | Normal Major Calc - --- NaCl 0 3.9100E-29 3.9100E-29 0.0000E+00 | minor species not considered - --- O2 0 8.7460E-66 8.7460E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1255E+02 2.1252E+02-3.0238E-02 | Line Search reduced step size from -0.0302383 to -0.0302376 - --- H2 1 1.8486E-04 1.8726E-04 2.3974E-06 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7875E+03 4.7875E+03 3.0238E-02 | - --- Na+ c 2.1255E+02 2.1252E+02-3.0238E-02 | - --- H2O(L) c 1.9047E+03 1.9029E+03-1.8497E+00 | - --- OH- c 1.7316E-06 1.8397E-06 1.0808E-07 | - --- OH c 3.6972E-04 3.7451E-04 4.7949E-06 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8411E-09 1.8415E-09 4.6662E-13 | Normal Major Calc + --- H2O 1 9.7166E-02 9.7177E-02 1.0334E-05 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered + --- O2 0 8.8237E-69 8.8237E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1231E-01 2.1230E-01-8.8513E-06 | Line Search reduced step size from -8.85139e-06 to -8.85133e-06 + --- H2 1 1.8735E-07 1.8736E-07 1.4754E-11 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 8.8513E-06 | + --- Na+ c 2.1231E-01 2.1230E-01-8.8513E-06 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.0334E-05 | + --- OH- c 1.8411E-09 1.8415E-09 4.6662E-13 | + --- OH c 3.7470E-07 3.7473E-07 2.9509E-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 = -1.2128673273685E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673454999E+06 - --- subroutine FORCE: Beginning Slope = -0.0358203 - --- subroutine FORCE: End Slope = -0.000556289 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458823E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- subroutine FORCE: Beginning Slope = -2.43395e-09 + --- subroutine FORCE: End Slope = -3.48702e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306876E+01 -2.306921E+01 - --- NaCl(S) 4.787454E+03 4.787485E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.125456E+02 2.125154E+02 -1.021391E+02 -1.021376E+02 - --- H2O(L) 1.904734E+03 1.902884E+03 -1.240033E+02 -1.240036E+02 - --- OH- 1.731601E-06 1.839680E-06 -1.088920E+02 -1.088304E+02 - --- OH 3.697190E-04 3.745139E-04 -1.077074E+02 -1.076950E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151313E+02 -5.151318E+02 - --- H+ 1 1.731601E-06 1.839680E-06 -1.523615E+01 -1.517284E+01 -1.248312E-01 4.173489E-04 - --- H2O 1 9.526566E+01 9.711533E+01 -1.240227E+02 -1.240039E+02 -1.935727E-02 -2.431358E-04 - --- NaCl 0 3.909955E-29 3.909955E-29 -1.745390E+02 -1.745394E+02 -2.221136E-02 -2.266292E-02 - --- O2 0 8.745985E-66 8.745985E-66 -1.827933E+02 -1.827937E+02 2.970303E-02 -2.115645E-02 - --- Cl- 1 2.125456E+02 2.125154E+02 -7.237721E+01 -7.237570E+01 5.159423E-04 3.524263E-03 - --- H2 1 1.848595E-04 1.872570E-04 -3.263073E+01 -3.261829E+01 -3.890700E-02 -9.331480E-04 - --- Norms of Delta G(): 5.604637E-02 1.274577E-02 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787688E+00 4.787697E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123121E-01 2.123033E-01 -1.021392E+02 -1.021393E+02 + --- H2O(L) 1.902833E+00 1.902823E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841065E-09 1.841532E-09 -1.088297E+02 -1.088294E+02 + --- OH 3.746997E-07 3.747292E-07 -1.076945E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841065E-09 1.841532E-09 -1.517408E+01 -1.517390E+01 -5.068985E-04 -8.599162E-05 + --- H2O 1 9.716644E-02 9.717678E-02 -1.240034E+02 -1.240033E+02 -1.060321E-04 -1.687398E-05 + --- NaCl 0 3.999065E-32 3.999065E-32 -1.745169E+02 -1.745169E+02 -1.406920E-04 -1.432143E-04 + --- O2 0 8.823692E-69 8.823692E-69 -1.827849E+02 -1.827849E+02 -1.350348E-02 -1.378157E-02 + --- Cl- 1 2.123121E-01 2.123033E-01 -7.237739E+01 -7.237745E+01 1.511831E-04 1.969423E-05 + --- H2 1 1.873498E-07 1.873646E-07 -3.261781E+01 -3.261773E+01 -2.362595E-04 -3.691794E-05 + --- Norms of Delta G(): 5.518312E-03 5.626746E-03 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3279150E+03 - --- air = 4.0971159E+03 - --- NaCl(S) = 4.7874846E+03 + --- NaCl_electrolyte = 2.3274294E+00 + --- air = 4.0971773E+00 + --- NaCl(S) = 4.7876967E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673273685E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673454999E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458823E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+03 --- Increment counter increased, step is accepted: 32 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2756,63 +2766,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8397E-06 -3.8389E-10 4.1735E-04 | Normal calc: diag adjusted from 1.08715e+06 to 1.08715e+06 due to act coeff - --- H2O 9.7115E+01 2.3684E-02 -2.4314E-04 | Normal calc: diag adjusted from 0.0101489 to 0.0102659 due to act coeff - --- NaCl 3.9100E-29 8.8611E-31 -2.2663E-02 | Normal Calc - --- O2 8.7460E-66 1.8503E-67 -2.1156E-02 | Normal Calc - --- Cl- 2.1252E+02 -2.0641E-01 3.5243E-03 | Normal calc: diag adjusted from 0.00769281 to 0.0170744 due to act coeff - --- H2 1.8726E-04 5.8246E-08 -9.3315E-04 | Normal calc: diag adjusted from 16020.8 to 16020.8 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8415E-09 7.9178E-14 -8.5992E-05 | Normal calc: diag adjusted from 1.08605e+09 to 1.08605e+09 due to act coeff + --- H2O 9.7177E-02 1.6448E-06 -1.6874E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff + --- NaCl 3.9991E-32 5.7272E-36 -1.4321E-04 | Normal Calc + --- O2 8.8237E-69 1.2160E-70 -1.3782E-02 | Normal Calc + --- Cl- 2.1230E-01 -1.1530E-06 1.9694E-05 | Normal calc: diag adjusted from 7.70185 to 17.0805 due to act coeff + --- H2 1.8736E-07 2.3057E-12 -3.6918E-05 | Normal calc: diag adjusted from 1.60116e+07 to 1.60116e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8397E-06 1.8393E-06-3.8385E-10 | Line Search reduced step size from -3.83894e-10 to -3.83854e-10 - --- H2O 1 9.7115E+01 9.7139E+01 2.3684E-02 | Normal Major Calc - --- NaCl 0 3.9100E-29 3.9100E-29 0.0000E+00 | minor species not considered - --- O2 0 8.7460E-66 8.7460E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1252E+02 2.1231E+02-2.0637E-01 | Line Search reduced step size from -0.206406 to -0.206373 - --- H2 1 1.8726E-04 1.8732E-04 5.8246E-08 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7875E+03 4.7877E+03 2.0637E-01 | - --- Na+ c 2.1252E+02 2.1231E+02-2.0637E-01 | - --- H2O(L) c 1.9029E+03 1.9029E+03-2.3684E-02 | - --- OH- c 1.8397E-06 1.8393E-06-3.8385E-10 | - --- OH c 3.7451E-04 3.7463E-04 1.1649E-07 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8415E-09 1.8416E-09 7.9178E-14 | Normal Major Calc + --- H2O 1 9.7177E-02 9.7178E-02 1.6448E-06 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered + --- O2 0 8.8237E-69 8.8237E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-1.1530E-06 | Line Search reduced step size from -1.15303e-06 to -1.15303e-06 + --- H2 1 1.8736E-07 1.8737E-07 2.3057E-12 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.1530E-06 | + --- Na+ c 2.1230E-01 2.1230E-01-1.1530E-06 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.6448E-06 | + --- OH- c 1.8415E-09 1.8416E-09 7.9178E-14 | + --- OH c 3.7473E-07 3.7473E-07 4.6114E-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 = -1.2128673454999E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458758E+06 - --- subroutine FORCE: Beginning Slope = -0.00073307 - --- subroutine FORCE: End Slope = -1.86325e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -5.04621e-11 + --- subroutine FORCE: End Slope = -7.22855e-12 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306921E+01 -2.306922E+01 - --- NaCl(S) 4.787485E+03 4.787691E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.125154E+02 2.123090E+02 -1.021376E+02 -1.021393E+02 - --- H2O(L) 1.902884E+03 1.902861E+03 -1.240036E+02 -1.240033E+02 - --- OH- 1.839680E-06 1.839296E-06 -1.088304E+02 -1.088307E+02 - --- OH 3.745139E-04 3.746304E-04 -1.076950E+02 -1.076947E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.839680E-06 1.839296E-06 -1.517284E+01 -1.517512E+01 4.173489E-04 -2.536731E-03 - --- H2O 1 9.711533E+01 9.713902E+01 -1.240039E+02 -1.240036E+02 -2.431358E-04 -3.934388E-04 - --- NaCl 0 3.909955E-29 3.909955E-29 -1.745394E+02 -1.745395E+02 -2.266292E-02 -2.266870E-02 - --- O2 0 8.745985E-66 8.745985E-66 -1.827937E+02 -1.827937E+02 -2.115645E-02 -2.160639E-02 - --- Cl- 1 2.125154E+02 2.123090E+02 -7.237570E+01 -7.237744E+01 3.524263E-03 4.513365E-05 - --- H2 1 1.872570E-04 1.873152E-04 -3.261829E+01 -3.261799E+01 -9.331480E-04 -7.942174E-04 - --- Norms of Delta G(): 1.274577E-02 1.283179E-02 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123033E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902823E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841532E-09 1.841611E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747292E-07 3.747338E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841532E-09 1.841611E-09 -1.517390E+01 -1.517386E+01 -8.599162E-05 -1.046262E-05 + --- H2O 1 9.717678E-02 9.717842E-02 -1.240033E+02 -1.240033E+02 -1.687398E-05 -2.197481E-06 + --- NaCl 0 3.999065E-32 3.999065E-32 -1.745169E+02 -1.745169E+02 -1.432143E-04 -1.436157E-04 + --- O2 0 8.823692E-69 8.823692E-69 -1.827849E+02 -1.827849E+02 -1.378157E-02 -1.382589E-02 + --- Cl- 1 2.123033E-01 2.123021E-01 -7.237745E+01 -7.237746E+01 1.969423E-05 3.134490E-06 + --- H2 1 1.873646E-07 1.873669E-07 -3.261773E+01 -3.261772E+01 -3.691794E-05 -4.899785E-06 + --- Norms of Delta G(): 5.626746E-03 5.644705E-03 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274786E+03 - --- air = 4.0971396E+03 - --- NaCl(S) = 4.7876910E+03 + --- NaCl_electrolyte = 2.3274255E+00 + --- air = 4.0971790E+00 + --- NaCl(S) = 4.7876979E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673454999E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458758E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 33 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2825,63 +2835,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8393E-06 2.3329E-09 -2.5367E-03 | Normal calc: diag adjusted from 1.08737e+06 to 1.08737e+06 due to act coeff - --- H2O 9.7139E+01 3.8335E-02 -3.9344E-04 | Normal calc: diag adjusted from 0.0101463 to 0.0102631 due to act coeff - --- NaCl 3.9100E-29 8.8634E-31 -2.2669E-02 | Normal Calc - --- O2 8.7460E-66 1.8897E-67 -2.1606E-02 | Normal Calc - --- Cl- 2.1231E+02 -2.6425E-03 4.5134E-05 | Normal calc: diag adjusted from 0.00770163 to 0.0170801 due to act coeff - --- H2 1.8732E-04 4.9590E-08 -7.9422E-04 | Normal calc: diag adjusted from 16015.8 to 16015.8 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 9.6340E-15 -1.0463E-05 | Normal calc: diag adjusted from 1.08601e+09 to 1.08601e+09 due to act coeff + --- H2O 9.7178E-02 2.1420E-07 -2.1975E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff + --- NaCl 3.9991E-32 5.7433E-36 -1.4362E-04 | Normal Calc + --- O2 8.8237E-69 1.2200E-70 -1.3826E-02 | Normal Calc + --- Cl- 2.1230E-01 -1.8351E-07 3.1345E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff + --- H2 1.8737E-07 3.0602E-13 -4.8998E-06 | Normal calc: diag adjusted from 1.60114e+07 to 1.60114e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8393E-06 1.8416E-06 2.3329E-09 | Normal Major Calc - --- H2O 1 9.7139E+01 9.7177E+01 3.8335E-02 | Normal Major Calc - --- NaCl 0 3.9100E-29 3.9996E-29 8.9646E-31 | minor species alternative calc - --- O2 0 8.7460E-66 8.9370E-66 1.9103E-67 | minor species alternative calc - --- Cl- 1 2.1231E+02 2.1231E+02-2.6425E-03 | Line Search reduced step size from -0.00264247 to -0.00264247 - --- H2 1 1.8732E-04 1.8736E-04 4.9590E-08 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 2.6425E-03 | - --- Na+ c 2.1231E+02 2.1231E+02-2.6425E-03 | - --- H2O(L) c 1.9029E+03 1.9028E+03-3.8335E-02 | - --- OH- c 1.8393E-06 1.8416E-06 2.3329E-09 | - --- OH c 3.7463E-04 3.7473E-04 9.9179E-08 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 9.6340E-15 | Normal Major Calc + --- H2O 1 9.7178E-02 9.7179E-02 2.1420E-07 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9996E-32 5.7437E-36 | minor species alternative calc + --- O2 0 8.8237E-69 8.9465E-69 1.2284E-70 | minor species alternative calc + --- Cl- 1 2.1230E-01 2.1230E-01-1.8351E-07 | Line Search reduced step size from -1.83513e-07 to -1.83513e-07 + --- H2 1 1.8737E-07 1.8737E-07 3.0602E-13 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.8351E-07 | + --- Na+ c 2.1230E-01 2.1230E-01-1.8351E-07 | + --- H2O(L) c 1.9028E+00 1.9028E+00-2.1420E-07 | + --- OH- c 1.8416E-09 1.8416E-09 9.6340E-15 | + --- OH c 3.7473E-07 3.7473E-07 6.1204E-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 = -1.2128673458758E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458836E+06 - --- subroutine FORCE: Beginning Slope = -1.52019e-05 - --- subroutine FORCE: End Slope = -3.89075e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -1.04593e-12 + --- subroutine FORCE: End Slope = -1.49824e-13 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.306922E+01 -2.306923E+01 - --- NaCl(S) 4.787691E+03 4.787694E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123090E+02 2.123064E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902861E+03 1.902822E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.839296E-06 1.841629E-06 -1.088307E+02 -1.088294E+02 - --- OH 3.746304E-04 3.747296E-04 -1.076947E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.839296E-06 1.841629E-06 -1.517512E+01 -1.517381E+01 -2.536731E-03 5.923910E-05 - --- H2O 1 9.713902E+01 9.717735E+01 -1.240036E+02 -1.240033E+02 -3.934388E-04 -5.113459E-06 - --- NaCl 0 3.909955E-29 3.999601E-29 -1.745395E+02 -1.745168E+02 -2.266870E-02 -9.356609E-06 - --- O2 0 8.745985E-66 8.937010E-66 -1.827937E+02 -1.827721E+02 -2.160639E-02 -1.036977E-03 - --- Cl- 1 2.123090E+02 2.123064E+02 -7.237744E+01 -7.237743E+01 4.513365E-05 7.305597E-05 - --- H2 1 1.873152E-04 1.873648E-04 -3.261799E+01 -3.261773E+01 -7.942174E-04 -2.194406E-05 - --- Norms of Delta G(): 1.283179E-02 4.251988E-04 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841611E-09 1.841621E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747338E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841611E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -1.046262E-05 -1.781687E-06 + --- H2O 1 9.717842E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -2.197481E-06 -3.497247E-07 + --- NaCl 0 3.999065E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.436157E-04 -5.228068E-08 + --- O2 0 8.823692E-69 8.946535E-69 -1.827849E+02 -1.827711E+02 -1.382589E-02 -5.767845E-06 + --- Cl- 1 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 3.134490E-06 4.082086E-07 + --- H2 1 1.873669E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -4.899785E-06 -7.652004E-07 + --- Norms of Delta G(): 5.644705E-03 2.493981E-06 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274350E+03 - --- air = 4.0971779E+03 - --- NaCl(S) = 4.7876936E+03 + --- NaCl_electrolyte = 2.3274249E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876980E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458758E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458836E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 34 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2893,63 +2903,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 -5.4548E-11 5.9239E-05 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7177E+01 4.9844E-04 -5.1135E-06 | Normal calc: diag adjusted from 0.0101423 to 0.010259 due to act coeff - --- NaCl 3.9996E-29 3.7423E-34 -9.3566E-06 | Normal Calc - --- O2 8.9370E-66 9.2675E-69 -1.0370E-03 | Normal Calc - --- Cl- 2.1231E+02 -4.2772E-03 7.3056E-05 | Normal calc: diag adjusted from 0.00770172 to 0.0170804 due to act coeff - --- H2 1.8736E-04 1.3705E-09 -2.1944E-05 | Normal calc: diag adjusted from 16011.5 to 16011.5 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 1.6406E-15 -1.7817E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 3.4090E-08 -3.4972E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.0910E-39 -5.2281E-08 | Normal Calc + --- O2 8.9465E-69 5.1602E-74 -5.7678E-06 | Normal Calc + --- Cl- 2.1230E-01 -2.3899E-08 4.0821E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 4.7791E-14 -7.6520E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06-5.4547E-11 | Line Search reduced step size from -5.45482e-11 to -5.45474e-11 - --- H2O 1 9.7177E+01 9.7178E+01 4.9844E-04 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species not considered - --- O2 0 8.9370E-66 8.9370E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1231E+02 2.1230E+02-4.2772E-03 | Line Search reduced step size from -0.00427719 to -0.00427717 - --- H2 1 1.8736E-04 1.8737E-04 1.3705E-09 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 4.2772E-03 | - --- Na+ c 2.1231E+02 2.1230E+02-4.2772E-03 | - --- H2O(L) c 1.9028E+03 1.9028E+03-4.9844E-04 | - --- OH- c 1.8416E-06 1.8416E-06-5.4547E-11 | - --- OH c 3.7473E-04 3.7473E-04 2.7410E-09 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 1.6406E-15 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 3.4090E-08 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-2.3899E-08 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 4.7791E-14 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 2.3899E-08 | + --- Na+ c 2.1230E-01 2.1230E-01-2.3899E-08 | + --- H2O(L) c 1.9028E+00 1.9028E+00-3.4090E-08 | + --- OH- c 1.8416E-09 1.8416E-09 1.6406E-15 | + --- OH c 3.7473E-07 3.7473E-07 9.5582E-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 = -1.2128673458836E+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -3.15022e-07 - --- subroutine FORCE: End Slope = -8.12561e-09 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -2.1678e-14 + --- subroutine FORCE: End Slope = -3.10525e-15 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787694E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123064E+02 2.123021E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902822E+03 1.902822E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.841629E-06 1.841574E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.747296E-04 3.747323E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841629E-06 1.841574E-06 -1.517381E+01 -1.517388E+01 5.923910E-05 -5.255330E-05 - --- H2O 1 9.717735E+01 9.717785E+01 -1.240033E+02 -1.240033E+02 -5.113459E-06 -8.151115E-06 - --- NaCl 0 3.999601E-29 3.999601E-29 -1.745168E+02 -1.745168E+02 -9.356609E-06 -9.478264E-06 - --- O2 0 8.937010E-66 8.937010E-66 -1.827721E+02 -1.827721E+02 -1.036977E-03 -1.049781E-03 - --- Cl- 1 2.123064E+02 2.123021E+02 -7.237743E+01 -7.237746E+01 7.305597E-05 9.498766E-07 - --- H2 1 1.873648E-04 1.873662E-04 -3.261773E+01 -3.261772E+01 -2.194406E-05 -1.645528E-05 - --- Norms of Delta G(): 4.251988E-04 4.291910E-04 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747344E-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 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.781687E-06 -2.168291E-07 + --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.497247E-07 -4.554481E-08 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.228068E-08 -6.060105E-08 + --- O2 0 8.946535E-69 8.946535E-69 -1.827711E+02 -1.827711E+02 -5.767845E-06 -6.686558E-06 + --- Cl- 1 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 4.082086E-07 6.496570E-08 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -7.652004E-07 -1.015539E-07 + --- Norms of Delta G(): 2.493981E-06 2.731830E-06 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274259E+03 - --- air = 4.0971784E+03 - --- NaCl(S) = 4.7876979E+03 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458836E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 35 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2960,63 +2970,63 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 4.8390E-11 -5.2553E-05 | Normal calc: diag adjusted from 1.08603e+06 to 1.08603e+06 due to act coeff - --- H2O 9.7178E+01 7.9454E-04 -8.1511E-06 | Normal calc: diag adjusted from 0.0101422 to 0.010259 due to act coeff - --- NaCl 3.9996E-29 3.7909E-34 -9.4783E-06 | Normal Calc - --- O2 8.9370E-66 9.3819E-69 -1.0498E-03 | Normal Calc - --- Cl- 2.1230E+02 -5.5612E-05 9.4988E-07 | Normal calc: diag adjusted from 0.0077019 to 0.0170805 due to act coeff - --- H2 1.8737E-04 1.0277E-09 -1.6455E-05 | Normal calc: diag adjusted from 16011.4 to 16011.4 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 1.9966E-16 -2.1683E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 4.4396E-09 -4.5545E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.4238E-39 -6.0601E-08 | Normal Calc + --- O2 8.9465E-69 5.9822E-74 -6.6866E-06 | Normal Calc + --- Cl- 2.1230E-01 -3.8035E-09 6.4966E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 6.3426E-15 -1.0155E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06 4.8390E-11 | Normal Major Calc - --- H2O 1 9.7178E+01 9.7179E+01 7.9454E-04 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species not considered - --- O2 0 8.9370E-66 8.9370E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-5.5612E-05 | Line Search reduced step size from -5.56118e-05 to -5.56118e-05 - --- H2 1 1.8737E-04 1.8737E-04 1.0277E-09 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 5.5612E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-5.5612E-05 | - --- H2O(L) c 1.9028E+03 1.9028E+03-7.9454E-04 | - --- OH- c 1.8416E-06 1.8416E-06 4.8390E-11 | - --- OH c 3.7473E-04 3.7473E-04 2.0554E-09 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 1.9966E-16 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 4.4396E-09 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-3.8035E-09 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 6.3426E-15 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 3.8035E-09 | + --- Na+ c 2.1230E-01 2.1230E-01-3.8035E-09 | + --- H2O(L) c 1.9028E+00 1.9028E+00-4.4396E-09 | + --- OH- c 1.8416E-09 1.8416E-09 1.9966E-16 | + --- OH c 3.7473E-07 3.7473E-07 1.2685E-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+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -6.5292e-09 - --- subroutine FORCE: End Slope = -1.68437e-10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -4.49296e-16 + --- subroutine FORCE: End Slope = -6.43593e-17 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123021E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902822E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.841574E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.747323E-04 3.747344E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841574E-06 1.841623E-06 -1.517388E+01 -1.517386E+01 -5.255330E-05 1.249790E-06 - --- H2O 1 9.717785E+01 9.717865E+01 -1.240033E+02 -1.240033E+02 -8.151115E-06 -1.060134E-07 - --- NaCl 0 3.999601E-29 3.999601E-29 -1.745168E+02 -1.745168E+02 -9.478264E-06 -9.672187E-06 - --- O2 0 8.937010E-66 8.937010E-66 -1.827721E+02 -1.827721E+02 -1.049781E-03 -1.071265E-03 - --- Cl- 1 2.123021E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 9.498766E-07 1.514158E-06 - --- H2 1 1.873662E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -1.645528E-05 -4.558975E-07 - --- Norms of Delta G(): 4.291910E-04 4.373609E-04 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841622E-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 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.168291E-07 -3.692691E-08 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.554481E-08 -7.248389E-09 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -6.060105E-08 -6.168463E-08 + --- O2 0 8.946535E-69 8.946535E-69 -1.827711E+02 -1.827711E+02 -6.686558E-06 -6.806104E-06 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 6.496570E-08 8.460532E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.015539E-07 -1.585954E-08 + --- Norms of Delta G(): 2.731830E-06 2.778747E-06 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274250E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876980E+03 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 36 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -3027,278 +3037,131 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 -1.1508E-12 1.2498E-06 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 1.0334E-05 -1.0601E-07 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 3.9996E-29 3.8685E-34 -9.6722E-06 | Normal Calc - --- O2 8.9370E-66 9.5739E-69 -1.0713E-03 | Normal Calc - --- Cl- 2.1230E+02 -8.8648E-05 1.5142E-06 | Normal calc: diag adjusted from 0.0077019 to 0.0170805 due to act coeff - --- H2 1.8737E-04 2.8473E-11 -4.5590E-07 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 3.4003E-17 -3.6927E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 7.0655E-10 -7.2484E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.4672E-39 -6.1685E-08 | Normal Calc + --- O2 8.9465E-69 6.0891E-74 -6.8061E-06 | Normal Calc + --- Cl- 2.1230E-01 -4.9533E-10 8.4605E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 9.9052E-16 -1.5860E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06-1.1508E-12 | Line Search reduced step size from -1.15082e-12 to -1.15082e-12 - --- H2O 1 9.7179E+01 9.7179E+01 1.0334E-05 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species not considered - --- O2 0 8.9370E-66 8.9370E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-8.8648E-05 | Line Search reduced step size from -8.86484e-05 to -8.86484e-05 - --- H2 1 1.8737E-04 1.8737E-04 2.8473E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 8.8648E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-8.8648E-05 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0334E-05 | - --- OH- c 1.8416E-06 1.8416E-06-1.1508E-12 | - --- OH c 3.7473E-04 3.7473E-04 5.6947E-11 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 3.4003E-17 | Line Search reduced step size from 3.40027e-17 to 3.40027e-17 + --- H2O 1 9.7179E-02 9.7179E-02 7.0655E-10 | Line Search reduced step size from 7.06548e-10 to 7.06547e-10 + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-4.9533E-10 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 9.9052E-16 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 4.9533E-10 | + --- Na+ c 2.1230E-01 2.1230E-01-4.9533E-10 | + --- H2O(L) c 1.9028E+00 1.9028E+00-7.0655E-10 | + --- OH- c 1.8416E-09 1.8416E-09 3.4003E-17 | + --- OH c 3.7473E-07 3.7473E-07 1.9810E-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+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -1.35323e-10 - --- subroutine FORCE: End Slope = -3.49157e-12 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -9.31212e-18 + --- subroutine FORCE: End Slope = -1.33392e-18 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123020E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-06 1.841622E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.747344E-04 3.747345E-04 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841622E-06 -1.517386E+01 -1.517386E+01 1.249790E-06 -1.089206E-06 - --- H2O 1 9.717865E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.060134E-07 -1.689380E-07 - --- NaCl 0 3.999601E-29 3.999601E-29 -1.745168E+02 -1.745168E+02 -9.672187E-06 -9.674709E-06 - --- O2 0 8.937010E-66 8.937010E-66 -1.827721E+02 -1.827721E+02 -1.071265E-03 -1.071532E-03 - --- Cl- 1 2.123020E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.514158E-06 1.969336E-08 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -4.558975E-07 -3.410482E-07 - --- Norms of Delta G(): 4.373609E-04 4.374693E-04 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+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 -3.692691E-08 -4.493984E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -7.248389E-09 -9.439702E-10 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -6.168463E-08 -6.185707E-08 + --- O2 0 8.946535E-69 8.946535E-69 -1.827711E+02 -1.827711E+02 -6.806104E-06 -6.825145E-06 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 8.460532E-09 1.346478E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.585954E-08 -2.104798E-09 + --- Norms of Delta G(): 2.778747E-06 2.786469E-06 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 37 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- 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: O2 failed ============================================================================================================== Iteration = 37, Iterations since last evaluation of optimal basis = 35 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 1.0030E-12 -1.0892E-06 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 1.6467E-05 -1.6894E-07 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 3.9996E-29 3.8695E-34 -9.6747E-06 | Normal Calc - --- O2 8.9370E-66 9.5763E-69 -1.0715E-03 | Normal Calc - --- Cl- 2.1230E+02 -1.1530E-06 1.9693E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8737E-04 2.1300E-11 -3.4105E-07 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff - ---------------------------------------------------------------------------------- + --- 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 - --- H+ 1 1.8416E-06 1.8416E-06 1.0030E-12 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 1.6467E-05 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 3.8695E-34 | minor species alternative calc - --- O2 0 8.9370E-66 8.9466E-66 9.5814E-69 | minor species alternative calc - --- Cl- 1 2.1230E+02 2.1230E+02-1.1530E-06 | Line Search reduced step size from -1.15297e-06 to -1.15297e-06 - --- H2 1 1.8737E-04 1.8737E-04 2.1300E-11 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.1530E-06 | - --- Na+ c 2.1230E+02 2.1230E+02-1.1530E-06 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.6468E-05 | - --- OH- c 1.8416E-06 1.8416E-06 1.0030E-12 | - --- OH c 3.7473E-04 3.7473E-04 4.2601E-11 | + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 0.0000E+00 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 0.0000E+00 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 2.4741E-39 | minor species alternative calc + --- O2 0 8.9465E-69 8.9466E-69 6.1062E-74 | minor species alternative calc + --- Cl- 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00-2.4741E-39 | + --- Na+ c 2.1230E-01 2.1230E-01 0.0000E+00 | + --- H2O(L) c 1.9028E+00 1.9028E+00 1.2212E-73 | + --- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 | + --- OH c 3.7473E-07 3.7473E-07-2.4425E-73 | --- 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+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -2.8047e-12 - --- subroutine FORCE: End Slope = -7.23662e-14 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -1.53038e-46 + --- subroutine FORCE: End Slope = 0 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.841622E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- 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 - --- H+ 1 1.841622E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -1.089206E-06 2.591246E-08 - --- H2O 1 9.717866E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -1.689380E-07 -2.197240E-09 - --- NaCl 0 3.999601E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -9.674709E-06 -4.019228E-09 - --- O2 0 8.937010E-66 8.946592E-66 -1.827721E+02 -1.827711E+02 -1.071532E-03 -4.452816E-07 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.969336E-08 3.138233E-08 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -3.410482E-07 -9.449366E-09 - --- Norms of Delta G(): 4.374693E-04 1.825935E-07 - --- Phase_Name Moles(after update) + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+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 -4.493984E-09 -4.493984E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -9.439702E-10 -9.439702E-10 + --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -6.185707E-08 0.000000E+00 + --- O2 0 8.946535E-69 8.946596E-69 -1.827711E+02 -1.827711E+02 -6.825145E-06 0.000000E+00 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 1.346478E-09 1.346478E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -2.104798E-09 -2.104798E-09 + --- Norms of Delta G(): 2.786469E-06 2.134250E-09 + --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 38 --- 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 = 38, Iterations since last evaluation of optimal basis = 36 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 -2.3860E-14 2.5912E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 2.1418E-07 -2.1972E-09 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 3.9996E-29 1.6075E-37 -4.0192E-09 | Normal Calc - --- O2 8.9466E-66 3.9838E-72 -4.4528E-07 | Normal Calc - --- Cl- 2.1230E+02 -1.8373E-06 3.1382E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8737E-04 5.9017E-13 -9.4494E-09 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06-2.3860E-14 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 2.1418E-07 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species not considered - --- O2 0 8.9466E-66 8.9466E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-1.8373E-06 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 5.9017E-13 | Line Search reduced step size from 5.90167e-13 to 5.90165e-13 - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.8373E-06 | - --- Na+ c 2.1230E+02 2.1230E+02-1.8373E-06 | - --- H2O(L) c 1.9028E+03 1.9028E+03-2.1418E-07 | - --- OH- c 1.8416E-06 1.8416E-06-2.3860E-14 | - --- OH c 3.7473E-04 3.7473E-04 1.1803E-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+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -5.813e-14 - --- subroutine FORCE: End Slope = -1.49988e-15 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- 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 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 2.591246E-08 -2.257481E-08 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -2.197240E-09 -3.501398E-09 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -4.019228E-09 -4.071524E-09 - --- O2 0 8.946592E-66 8.946592E-66 -1.827711E+02 -1.827711E+02 -4.452816E-07 -4.508122E-07 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.138233E-08 4.081784E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -9.449366E-09 -7.068564E-09 - --- Norms of Delta G(): 1.825935E-07 1.843096E-07 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Increment counter increased, step is accepted: 39 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 39, Iterations since last evaluation of optimal basis = 37 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 2.0787E-14 -2.2575E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 3.4130E-07 -3.5014E-09 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 3.9996E-29 1.6285E-37 -4.0715E-09 | Normal Calc - --- O2 8.9466E-66 4.0332E-72 -4.5081E-07 | Normal Calc - --- Cl- 2.1230E+02 -2.3897E-08 4.0818E-10 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8737E-04 4.4147E-13 -7.0686E-09 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06 2.0787E-14 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 3.4130E-07 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species not considered - --- O2 0 8.9466E-66 8.9466E-66 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E+02 2.1230E+02-2.3897E-08 | Line Search reduced step size from -2.38973e-08 to -2.38965e-08 - --- H2 1 1.8737E-04 1.8737E-04 4.4147E-13 | Normal Major Calc - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- NaCl(S) c 4.7877E+03 4.7877E+03 2.3897E-08 | - --- Na+ c 2.1230E+02 2.1230E+02-2.3897E-08 | - --- H2O(L) c 1.9028E+03 1.9028E+03-3.4131E-07 | - --- OH- c 1.8416E-06 1.8416E-06 2.0787E-14 | - --- OH c 3.7473E-04 3.7473E-04 8.8295E-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+06 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -1.2048e-15 - --- subroutine FORCE: End Slope = -3.10832e-17 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- 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 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- 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 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -2.257481E-08 5.370708E-10 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.501398E-09 -4.553158E-11 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -4.071524E-09 -4.154828E-09 - --- O2 0 8.946592E-66 8.946592E-66 -1.827711E+02 -1.827711E+02 -4.508122E-07 -4.600411E-07 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 4.081784E-10 6.504308E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -7.068564E-09 -1.958256E-10 - --- Norms of Delta G(): 1.843096E-07 1.878190E-07 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Increment counter increased, step is accepted: 40 - --- 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 @@ -3313,39 +3176,39 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Temperature = 3e+02 Kelvin Pressure = 1.0132e+05 Pa - Volume = 1.0041e+05 cm**3 + Volume = 100.41 m**3 -------------------------------------------------------------------------------- - Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType + Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 - NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0 - H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0 - OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 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 - H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 MolNum - NaCl 3.9996395E-29 9.7619344E-33 -1.7452E+02 MolNum - O2 8.9465918E-66 2.1835979E-69 -1.8277E+02 MolNum + N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 + NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0 + Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0 + H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+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 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | | Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | | - NonComponent | Moles | 4e+03 4.79e+03 212 1.9e+03 1.84e-06 0.000375 0 | DG/RT Rxn | + NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-06 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.37e-10 | - 8 H2O | 97.2 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.55e-11 | - 9 NaCl | 4e-29 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.15e-09 | - 10 O2 | 8.95e-66 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.6e-07 | - 11 Cl- | 212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.5e-10 | - 12 H2 | 0.000187 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.96e-10 | + 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.49e-09 | + 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -9.44e-10 | + 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 0 | + 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | 0 | + 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 1.35e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.1e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -3354,25 +3217,25 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | 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 | + PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 0 0 0 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 | -1.04327434127E+05 | - 2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676804E+05 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234974E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434115E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676795E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 | + 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+06 + Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03 -Elemental Abundances: Actual Target Type ElActive - O 2.000000000000E+03 2.000000000000E+03 0 1 - H 4.000000000000E+03 4.000000000000E+03 0 1 +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+03 8.000000000000E+03 0 1 - Na 5.000000000000E+03 5.000000000000E+03 0 1 - Cl 5.000000000000E+03 5.000000000000E+03 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 @@ -3383,33 +3246,33 @@ Elemental Abundances: Actual Target Type --------------------------------------------------------------------------------------------- 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) + Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) ------------------------------------------------------------------------------------------------------------------- - N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | - NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 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 | - H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) - NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465918E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) + OH 3.7473450E-07 -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 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) + H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 40 NA + vcs_TP: 38 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 40 NA + vcs_TP: 1 38 NA vcs_inest: 1 NA vcs_TotalTime: NA diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index 9c02d8e76..6a8b8b76a 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -4,8 +4,8 @@ Unknown Cantera EOS to VCSnonideal: 45012 ================ Cantera_to_vprob: START OF PROBLEM STATEMENT ==================== ================================================================================ Phase IDs of species - species phaseID phaseName Initial_Estimated_gMols - H2O(L) 0 NaCl_electrolyte 2000 + 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 @@ -15,16 +15,16 @@ Unknown Cantera EOS to VCSnonideal: 45012 CO2 1 air 0 H2O 1 air 0 NaCl 1 air 0 - N2 1 air 4000 + N2 1 air 4 OH 1 air 0 - NaCl(S) 2 NaCl(S) 5000 + NaCl(S) 2 NaCl(S) 5 -------------------------------------------------------------------------------- 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 + 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 ==================== @@ -36,8 +36,8 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 ================================================================================ Phase IDs of species - species phaseID phaseName Initial_Estimated_gMols - H2O(L) 0 NaCl_electrolyte 2000 + 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 @@ -47,16 +47,16 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 CO2 1 air 0 H2O 1 air 0 NaCl 1 air 0 - N2 1 air 4000 + N2 1 air 4 OH 1 air 0 - NaCl(S) 2 NaCl(S) 5000 + NaCl(S) 2 NaCl(S) 5 -------------------------------------------------------------------------------- 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 + 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 ==================== @@ -69,7 +69,7 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 Solve a constant T, P problem: T = 298.15 K - Pres = 0.999951 atm + Pres = 1 atm Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type @@ -89,20 +89,20 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 -------------------------------------------------------------------------------- Information about phases - PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles + PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 N/A air 1 0 1 Ideal Gas 7 0.000000e+00 N/A NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A -Elemental Abundances: Target_gmol ElemType ElActive - O 2.000000000000E+03 0 1 - H 4.000000000000E+03 0 1 +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+03 0 1 - Na 5.000000000000E+03 0 1 - Cl 5.000000000000E+03 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 @@ -142,12 +142,12 @@ VCS CALCULATION METHOD ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type - O 2.000000000000E+03 2.000000000000E+03 0 - H 4.000000000000E+03 4.000000000000E+03 0 + 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+03 8.000000000000E+03 0 - Na 5.000000000000E+03 5.000000000000E+03 0 - Cl 5.000000000000E+03 5.000000000000E+03 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 @@ -160,19 +160,19 @@ VCS CALCULATION METHOD SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type O H C N Na Cl cn Fe E Si Ca SI(I) - Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+03 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+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 1.87965E+03 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E+02 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 5.00000E+00 Mol_Num + N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+00 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 1.87965E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E-01 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 3.60968E-13 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E+02 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 1.86050E-14 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E-01 Mol_Num H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 2.25617E-20 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 1.84225E-52 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-35 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 3.54670E-44 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-41 Mol_Num NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 1.17668E-12 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 3.72100E-14 Mol_Num @@ -184,39 +184,39 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Temperature = 3e+02 Kelvin Pressure = 1.0132e+05 Pa - Volume = 1.0041e+05 cm**3 + Volume = 100.41 m**3 -------------------------------------------------------------------------------- - Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType + Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 - NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0 - H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0 - OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 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 - H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 MolNum - NaCl 3.9996395E-29 9.7619344E-33 -1.7452E+02 MolNum - O2 8.9465918E-66 2.1835979E-69 -1.8277E+02 MolNum + N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 + NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0 + Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0 + H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+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 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | | Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | | - NonComponent | Moles | 4e+03 4.79e+03 212 1.9e+03 1.84e-06 0.000375 0 | DG/RT Rxn | + NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-06 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.37e-10 | - 8 H2O | 97.2 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.55e-11 | - 9 NaCl | 4e-29 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.15e-09 | - 10 O2 | 8.95e-66 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.6e-07 | - 11 Cl- | 212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.5e-10 | - 12 H2 | 0.000187 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.96e-10 | + 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.49e-09 | + 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -9.44e-10 | + 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 0 | + 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | 0 | + 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 1.35e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.1e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -225,25 +225,25 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ | 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 | + PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 0 0 0 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 | -1.04327434127E+05 | - 2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676804E+05 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234974E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434115E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676795E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 | + 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+06 + Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03 -Elemental Abundances: Actual Target Type ElActive - O 2.000000000000E+03 2.000000000000E+03 0 1 - H 4.000000000000E+03 4.000000000000E+03 0 1 +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+03 8.000000000000E+03 0 1 - Na 5.000000000000E+03 5.000000000000E+03 0 1 - Cl 5.000000000000E+03 5.000000000000E+03 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 @@ -254,33 +254,33 @@ Elemental Abundances: Actual Target Type --------------------------------------------------------------------------------------------- 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) + Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) ------------------------------------------------------------------------------------------------------------------- - N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | - NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 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 | - H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) - NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465918E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) + OH 3.7473450E-07 -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 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) + H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 40 NA + vcs_TP: 38 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 40 NA + vcs_TP: 1 38 NA vcs_inest: 1 NA vcs_TotalTime: NA diff --git a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv index 5db99394c..5be49a233 100644 --- a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv +++ b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv @@ -3,7 +3,7 @@ Temperature = 298.15 kelvin Pressure = 1.0132e+05 Pascal Total Volume = 100.41 m**3 Number Basis optimizations = 2 -Number VCS iterations = 40 +Number VCS iterations = 38 Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume , , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3) H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02