diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 4929bbefa..58f9b651d 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -86,26 +86,26 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type - H2O(L) 0 NaCl_electrolyte 2 Mol_Num - Cl- 0 NaCl_electrolyte 0 Mol_Num - H+ 0 NaCl_electrolyte 0 Mol_Num - Na+ 0 NaCl_electrolyte 0 Mol_Num - OH- 0 NaCl_electrolyte 0 Mol_Num - O2 1 air 0 Mol_Num - H2 1 air 0 Mol_Num - CO2 1 air 0 Mol_Num - H2O 1 air 0 Mol_Num - NaCl 1 air 0 Mol_Num - N2 1 air 4 Mol_Num - OH 1 air 0 Mol_Num - NaCl(S) 2 NaCl(S) 5 Mol_Num + H2O(L) 0 NaCl_electrolyte N/A Mol_Num + Cl- 0 NaCl_electrolyte N/A Mol_Num + H+ 0 NaCl_electrolyte N/A Mol_Num + Na+ 0 NaCl_electrolyte N/A Mol_Num + OH- 0 NaCl_electrolyte N/A Mol_Num + O2 1 air N/A Mol_Num + H2 1 air N/A Mol_Num + CO2 1 air N/A Mol_Num + H2O 1 air N/A Mol_Num + NaCl 1 air N/A Mol_Num + N2 1 air N/A Mol_Num + OH 1 air N/A Mol_Num + NaCl(S) 2 NaCl(S) N/A Mol_Num -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 +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 @@ -175,53 +175,51 @@ Chemical Potentials: (J/kmol) --- Na( 5) replaces Si( 0) as element 4 --- Cl( 5) replaces Fe( 0) as element 5 --- cn( 0) replaces Si( 0) as element 6 -VCS CALCULATION METHOD - - MultiPhase Object - - - 13 SPECIES 11 ELEMENTS 7 COMPONENTS - 5 PHASE1 SPECIES 7 PHASE2 SPECIES 1 SINGLE SPECIES PHASES - - PRESSURE 101325.000 ATM - TEMPERATURE 298.150 K - PHASE1 INERTS 0.000 - PHASE2 INERTS 0.000 - - ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type - - O 2.000000000000E+03 2.000000000000E+03 0 - H 4.000000000000E+03 4.000000000000E+03 0 - C 0.000000000000E+00 0.000000000000E+00 0 - N 8.000000000000E+03 8.000000000000E+03 0 - Na 5.000000000000E+03 5.000000000000E+03 0 - Cl 5.000000000000E+03 5.000000000000E+03 0 - cn 0.000000000000E+00 0.000000000000E+00 2 - Fe 0.000000000000E+00 0.000000000000E+00 0 - E 0.000000000000E+00 0.000000000000E+00 1 - Si 0.000000000000E+00 0.000000000000E+00 0 - Ca 0.000000000000E+00 0.000000000000E+00 0 - - USER ESTIMATE OF EQUILIBRIUM - Stan. Chem. Pot. in J/kmol - - SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type - - O H C N Na Cl cn Fe E Si Ca SI(I) - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num - N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num - H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num - Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num - CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num - --- Subroutine vcs_dfe called for all species + --- vcs_inest: Go find an initial estimate for the equilibrium problem + --- call setInitialMoles + --- Summary of current progress: + --- Name Moles - SSGibbs + ------------------------------------------------------------------------------------- + --- NaCl(S) 5000 - -174.5 + --- N2 4000 - -23.05 + --- H2O(L) 2000 - -123.7 + --- H+ 0 - 0 + --- Na+ 0 - -104 + --- OH 0 - -91.49 + --- CO2 0 - -184.5 + --- H2 0 - -15.72 + --- H2O 0 - -120.3 + --- NaCl 0 - -100.8 + --- Cl- 0 - -74.21 + --- O2 0 - -24.67 + --- OH- 0 - -91.48 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- Total sum to be minimized = -1.2122e+06 + --- 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 + --- 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 + --- 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 ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -260,68 +258,34 @@ VCS CALCULATION METHOD --- 11 OH | 0| -0.00 -0.00 -0.50 -0.25 -0.00 0.00 0.00 --- 12 OH- | 0| -0.00 -0.00 -1.00 0.00 1.00 0.00 0.00 ----------------------------------------------------------------------------- - --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents - -============================================================================================================== - Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) - --- vcs_RxnStepSizes not called because allspecies are minors - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Zeroed species changed to major: H2 - --- H2 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-4.0032E+02 - --- Zeroed species changed to major: H2O - --- H2O 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-3.2720E+02 - --- Zeroed species changed to major: NaCl - --- NaCl 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-2.5695E+02 - --- Zeroed species changed to major: Cl- - --- Cl- 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-6.5557E+02 - --- OH -2 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00 - --- Zeroed species changed to major: OH- - --- OH- 1 0.0000E+00 1.1000E-06 1.1000E-06 | Born:IC=-1 to IC=1:DG=-6.1966E+02 - --- NaCl(S) c 5.0000E+03 5.0000E+03-2.2000E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-3.3000E-06 | - --- O2 c 0.0000E+00 5.5000E-07 5.5000E-07 | - --- H+ c 0.0000E+00 1.1000E-06 1.1000E-06 | - --- Na+ c 0.0000E+00 1.1000E-06 1.1000E-06 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- O2 0.000000E+00 5.500000E-07 -3.553296E+02 -4.738107E+01 - --- H+ 0.000000E+00 1.100000E-06 -3.259463E+02 -1.730486E+01 - --- Na+ 0.000000E+00 1.100000E-06 -4.299222E+02 -1.212808E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H2 1 0.000000E+00 1.100000E-06 -3.463732E+02 -3.773147E+01 -4.003225E+02 6.229350E+01 - --- H2O 1 0.000000E+00 1.100000E-06 -4.509177E+02 -1.422760E+02 -3.272022E+02 -1.856049E+01 - --- NaCl 1 0.000000E+00 1.100000E-06 -4.314659E+02 -1.228242E+02 -2.569491E+02 5.169257E+01 - --- Cl- 1 0.000000E+00 1.100000E-06 -4.001603E+02 -9.151891E+01 -6.555657E+02 -3.828289E+01 - --- OH -2 0.000000E+00 0.000000E+00 -4.221430E+02 -4.221430E+02 0.000000E+00 0.000000E+00 - --- OH- 1 0.000000E+00 1.100000E-06 -4.174298E+02 -1.087883E+02 -6.196605E+02 -2.377690E+00 - --- Norms of Delta G(): 4.372428E+02 3.734597E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000000E+03 - --- air = 4.0000000E+03 - --- NaCl(S) = 5.0000000E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2121958435800E+06 - --- subroutine FORCE: Beginning Slope = -0.00248567 - --- subroutine FORCE: End Slope = 6.02415e-05 - --- subroutine FORCE produced no adjustments (al = 0.976338) - --- Increment counter increased, step is accepted: 1 - --- Normal element abundance check - passed - --- Get a new basis because H2 is larger than comp O2 and share nonzero stoic: 0.5 +iteration 0 + --- Summary of current progress: + --- Name Moles - SSGibbs + ------------------------------------------------------------------------------------- + --- NaCl(S) 0 - -174.5 + --- N2 4000 - -23.05 + --- H2O(L) 2000 - -123.7 + --- O2 0 - -24.67 + --- H+ 0 - 0 + --- Na+ 5000 - -104 + --- CO2 0 - -184.5 + --- H2 0 - -15.72 + --- H2O 0 - -120.3 + --- NaCl 0 - -100.8 + --- Cl- 5000 - -74.21 + --- OH 0 - -91.49 + --- OH- 0 - -91.48 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- Total sum to be minimized = -1.23056e+06 ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -342,1516 +306,1785 @@ VCS CALCULATION METHOD --- OH | 1 1 0 0 0 0 0 0 0 0 0 --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - --- NaCl(S) ( 5e+03) remains as component 0 - --- N2 ( 4e+03) remains as component 1 - --- H2O(L) ( 2e+03) remains as component 2 - --- OH- ( 1.1e-06) replaces O2 ( 5.5e-07) as component 3 - --- Na+ ( 1.1e-06) replaces H+ ( 1.1e-06) as component 4 - --- H2 ( 1.1e-06) replaces H+ ( 1.1e-06) as component 5 + --- 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 + --- 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 4e+03 2e+03 1.1e-06 1.1e-06 1.1e-06 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) OH- Na+ H2 CO2 - --- 7 H+ | 1.1e-06| -0.00 -0.00 -1.00 1.00 0.00 0.00 -0.00 - --- 8 H2O | 1.1e-06| -0.00 -0.00 -1.00 0.00 0.00 0.00 -0.00 - --- 9 NaCl | 1.1e-06| -1.00 -0.00 0.00 0.00 0.00 0.00 -0.00 - --- 10 Cl- | 1.1e-06| -1.00 -0.00 0.00 0.00 1.00 0.00 -0.00 - --- 11 OH | 0| -0.00 -0.00 -1.00 0.00 0.00 0.50 -0.00 - --- 12 O2 | 5.5e-07| -0.00 -0.00 -2.00 0.00 0.00 2.00 -0.00 + --- Components Moles: 5e+03 5e+03 4e+03 2e+03 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 + --- 9 NaCl | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 + --- 10 O2 | 0| -0.00 -0.00 -0.00 2.00 -4.00 -0.00 -0.00 + --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 + --- 12 OH- | 0| -0.00 -0.00 -0.00 -1.00 -0.00 1.00 -0.00 + ----------------------------------------------------------------------------- +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 + --- OH 0 - -91.49 + --- H+ 0 - 0 + --- CO2 0 - -184.5 + --- H2 0 - -15.72 + --- H2O 0 - -120.3 + --- NaCl 0 - -100.8 + --- O2 0 - -24.67 + --- NaCl(S) 0 - -174.5 + --- OH- 0 - -91.48 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- 0 - 0 + --- Total sum to be minimized = -1.23056e+06 + --- 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: OH 0 91.5 + --- vcs_inest: H+ 0 -0 + --- vcs_inest: CO2 0 184 + --- vcs_inest: H2 0 15.7 + --- vcs_inest: H2O 0 120 + --- vcs_inest: NaCl 0 101 + --- vcs_inest: O2 0 24.7 + --- vcs_inest: NaCl(S) 0 175 + --- 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: 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: cn_NaCl_e 0 0 + --- vcs_inest: Fe 0 0 + --- vcs_inest: Si 0 0 + --- vcs_inest: Ca 0 0 + + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- 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 + --- 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 + --- 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 + --- 9 NaCl | 1e-30| -1.00 -1.00 -0.00 0.00 -0.00 0.00 0.00 + --- 10 O2 | 1e-30| -0.00 -0.00 -0.00 -2.00 -0.00 0.00 2.00 + --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 0.00 0.00 + --- 12 OH | 1e-30| -0.00 -0.00 -0.00 -1.00 -0.00 0.00 0.50 + ----------------------------------------------------------------------------- + --- Subroutine vcs_deltag called for all noncomponents + --- vcs_inest: Na+ fe* = -104.85 ff = -103.98 + --- 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: 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: 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: direction (N2 ) = 0 + --- vcs_inest: direction (H2O(L) ) = -2.81169e+23 + --- vcs_inest: direction (OH- ) = 2.81169e+23 + --- 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 (NaCl(S) ) = 0 (ssPhase doesn't exist -> stability not checked) + --- vcs_inest: direction (OH ) = 2.74908e+09 + --- 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: CO2 1e-30 + --- vcs_inest: H2 5.88342e-13 + --- vcs_inest: H+ 120.348 + --- vcs_inest: H2O 2.25617e-20 + --- vcs_inest: NaCl 1.84225e-52 + --- vcs_inest: O2 1.54458e-35 + --- vcs_inest: NaCl(S) 0 + --- vcs_inest: OH 1.17668e-12 + --- 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 + --- 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 + --- 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 + --- vcs_inest: Initial guess now satisfies element abundances + --- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.0103528E+06 +VCS CALCULATION METHOD + + MultiPhase Object + + + 13 SPECIES 11 ELEMENTS 7 COMPONENTS + 5 PHASE1 SPECIES 7 PHASE2 SPECIES 1 SINGLE SPECIES PHASES + + PRESSURE 101325.000 ATM + TEMPERATURE 298.150 K + PHASE1 INERTS 0.000 + PHASE2 INERTS 0.000 + + ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type + + O 2.000000000000E+03 2.000000000000E+03 0 + H 4.000000000000E+03 4.000000000000E+03 0 + C 0.000000000000E+00 0.000000000000E+00 0 + N 8.000000000000E+03 8.000000000000E+03 0 + Na 5.000000000000E+03 5.000000000000E+03 0 + Cl 5.000000000000E+03 5.000000000000E+03 0 + cn 0.000000000000E+00 0.000000000000E+00 2 + Fe 0.000000000000E+00 0.000000000000E+00 0 + E 0.000000000000E+00 0.000000000000E+00 1 + Si 0.000000000000E+00 0.000000000000E+00 0 + Ca 0.000000000000E+00 0.000000000000E+00 0 + + MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM + Stan. Chem. Pot. in J/kmol + + SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type + + O H C N Na Cl cn Fe E Si Ca SI(I) + 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 + 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 + 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(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 + --- Subroutine vcs_dfe called for all species + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- 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 + --- 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 + --- 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 + --- 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 + --- 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 ----------------------------------------------------------------------------- --- Minor species changed to major: H2O --- Minor species changed to major: NaCl + --- Minor species changed to major: O2 --- Element Abundance check passed --- Subroutine vcs_deltag called for all noncomponents ============================================================================================================== - Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species) + Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.1000E-06 1.3078E-06 -2.3777E+00 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff - --- H2O 1.1000E-06 2.0417E-05 -1.8560E+01 | Normal Calc - --- NaCl 1.1000E-06 -1.1000E-06 5.1693E+01 | Delta damped from -5.68618e-05 to -1.1e-06 due to NaCl going negative - --- Cl- 1.1000E-06 2.1057E-05 -3.8283E+01 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff - --- OH 0.0000E+00 1.1000E-21 -3.1729E+02 | MultSpec: small species born again DG = -3.173E+02 - --- O2 5.5000E-07 -5.5000E-07 1.2459E+02 | Delta damped from -2.2841e-05 to -5.5e-07 due to component 5 ( H2) going neg + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.1000E-06 2.4078E-06 1.3078E-06 | Normal Major Calc - --- H2O 1 1.1000E-06 2.1517E-05 2.0417E-05 | Normal Major Calc - --- Major species changed to minor: NaCl - --- NaCl 0 1.1000E-06 1.1000E-07-9.9000E-07 | initial nonpos moles= 0.000E+00 - --- Cl- 1 1.1000E-06 2.2157E-05 2.1057E-05 | Normal Major Calc - --- Zeroed species changed to major: OH - --- OH 1 0.0000E+00 1.1000E-23 1.1000E-23 | Born:IC=-1 to IC=1:DG=-3.1729E+02 - --- Major species changed to minor: O2 - --- O2 0 5.5000E-07 5.5000E-08-4.9500E-07 | initial nonpos moles= 0.000E+00 - --- NaCl(S) c 5.0000E+03 5.0000E+03-2.0067E-05 | + --- Major species changed to minor: H+ + --- H+ 0 1.2035E+02 1.2035E+01-1.0831E+02 | initial nonpos moles= 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 + --- 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 + --- 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 2.0000E+03 2.0000E+03-2.0734E-05 | - --- OH- c 1.1000E-06 2.4078E-06 1.3078E-06 | - --- Na+ c 1.1000E-06 2.2157E-05 2.1057E-05 | - --- H2 c 1.1000E-06 1.1000E-07-9.9000E-07 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- 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 - --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 + --- 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) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- OH- 1.100000E-06 2.407825E-06 -1.087883E+02 -1.080056E+02 - --- Na+ 1.100000E-06 2.215712E-05 -1.212808E+02 -1.182786E+02 - --- H2 1.100000E-06 1.100000E-07 -3.773147E+01 -4.003406E+01 + --- 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+ 1 1.100000E-06 2.407825E-06 -1.730486E+01 -1.652212E+01 -2.377690E+00 -8.122202E-01 - --- H2O 1 1.100000E-06 2.151654E-05 -1.422760E+02 -1.393025E+02 -1.856049E+01 -1.558698E+01 - --- NaCl 0 1.100000E-06 1.100000E-07 -1.228242E+02 -1.251268E+02 5.169257E+01 4.938998E+01 - --- Cl- 1 1.100000E-06 2.215712E-05 -9.151891E+01 -8.851674E+01 -3.828289E+01 -3.227855E+01 - --- OH 1 0.000000E+00 1.100000E-23 -4.221430E+02 -1.526452E+02 -3.172932E+02 -4.894676E+01 - --- O2 0 5.500000E-07 5.500000E-08 -4.738107E+01 -4.968365E+01 1.245870E+02 1.176792E+02 - --- Norms of Delta G(): 1.418243E+02 5.769038E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000000E+03 + --- NaCl_electrolyte = 1.1912035E+04 --- air = 4.0000000E+03 - --- NaCl(S) = 5.0000000E+03 + --- NaCl(S) = 5.0000000E+01 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958435800E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2121958447435E+06 - --- subroutine FORCE: Beginning Slope = -0.00130102 - --- subroutine FORCE: End Slope = -0.00110613 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 2 + --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866972E+05 + --- Total New Dimensionless Gibbs Free Energy = -1.0101365895000E+06 + --- Increment counter increased, step is accepted: 1 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from major to minor: H2O - --- Noncomponent turned from major to minor: OH - --- Noncomponent turned from minor to major: O2 + --- Noncomponent turned from minor to major: H+ + --- Noncomponent turned from major to minor: NaCl + --- Noncomponent turned from major to minor: O2 + --- Noncomponent turned from minor to major: H2 --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species) + Iteration = 1, Iterations since last evaluation of optimal basis = 1 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 2.4078E-06 9.7789E-07 -8.1222E-01 | Normal calc: diag adjusted from 830625 to 830586 due to act coeff - --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal Calc - --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 - --- Cl- 2.2157E-05 3.5776E-04 -3.2279E+01 | Normal calc: diag adjusted from 90264.5 to 90225.1 due to act coeff - --- OH 1.1000E-23 5.3841E-22 -4.8947E+01 | Normal Calc - --- O2 5.5000E-08 -5.5000E-08 1.1768E+02 | Delta damped from -2.15745e-06 to -5.5e-08 due to component 5 ( H2) going neg + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 2.4078E-06 3.3857E-06 9.7789E-07 | Normal Major Calc - --- H2O 0 2.1517E-05 2.1517E-05 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-07 1.1000E-07 0.0000E+00 | minor species not considered - --- Cl- 1 2.2157E-05 3.7991E-04 3.5776E-04 | Normal Major Calc - --- OH 0 1.1000E-23 1.1000E-23 0.0000E+00 | minor species not considered - --- Major species changed to minor: O2 - --- O2 0 5.5000E-08 5.5000E-09-4.9500E-08 | initial nonpos moles= 0.000E+00 - --- NaCl(S) c 5.0000E+03 5.0000E+03-3.5776E-04 | + --- Major species changed to minor: H+ + --- H+ 0 1.2035E+01 1.2035E+00-1.0831E+01 | initial nonpos moles= 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 + --- 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 2.0000E+03 2.0000E+03-8.7889E-07 | - --- OH- c 2.4078E-06 3.3857E-06 9.7789E-07 | - --- Na+ c 2.2157E-05 3.7991E-04 3.5776E-04 | - --- H2 c 1.1000E-07 1.1000E-08-9.9000E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 + --- 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) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- OH- 2.407825E-06 3.385713E-06 -1.080056E+02 -1.076676E+02 - --- Na+ 2.215712E-05 3.799130E-04 -1.182786E+02 -1.154397E+02 - --- H2 1.100000E-07 1.100000E-08 -4.003406E+01 -4.233664E+01 + --- 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+ 1 2.407825E-06 3.385713E-06 -1.652212E+01 -1.618412E+01 -8.122202E-01 -1.362250E-01 - --- H2O 0 2.151654E-05 2.151654E-05 -1.393025E+02 -1.393025E+02 -1.558698E+01 -1.558698E+01 - --- NaCl 0 1.100000E-07 1.100000E-07 -1.251268E+02 -1.251268E+02 4.938998E+01 4.938998E+01 - --- Cl- 1 2.215712E-05 3.799130E-04 -8.851674E+01 -8.567780E+01 -3.227855E+01 -2.660067E+01 - --- OH 0 1.100000E-23 1.100000E-23 -1.526452E+02 -1.526452E+02 -4.894676E+01 -5.009805E+01 - --- O2 0 5.500000E-08 5.500000E-09 -4.968365E+01 -5.198624E+01 1.176792E+02 1.107715E+02 - --- Norms of Delta G(): 5.769038E+01 5.503041E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000007E+03 + --- NaCl_electrolyte = 6.9512035E+03 --- air = 4.0000000E+03 - --- NaCl(S) = 4.9999996E+03 + --- NaCl(S) = 2.5250000E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958447435E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2121958548550E+06 - --- subroutine FORCE: Beginning Slope = -0.0115545 - --- subroutine FORCE: End Slope = -0.00952216 + --- Total Old Dimensionless Gibbs Free Energy = -1.0101365895000E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.1714444228373E+06 + --- 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 + ----------------------------------------------------------------------------- + --- Subroutine BASOPT called to reevaluate the components + + --- Formula Matrix used in BASOPT calculation + --- Active | 1 1 1 1 1 1 1 1 0 1 1 + --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- 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 + --- 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 + --- 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 + --- 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 + ----------------------------------------------------------------------------- + --- Minor species changed to major: H2O + --- Minor species changed to major: NaCl + --- Minor species changed to major: O2 + --- Element Abundance check passed + --- Subroutine vcs_deltag called for all noncomponents + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 2, Iterations since last evaluation of optimal basis = 0 (all species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC Moles Tent_Moles 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 + --- 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 | + --- 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 --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 3.5280650E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.2360277E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.1714444228373E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2106119897651E+06 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: H+ + --- Noncomponent turned from major to minor: H2O + --- Noncomponent turned from major to minor: NaCl --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species) + Iteration = 3, Iterations since last evaluation of optimal basis = 1 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 3.3857E-06 2.3061E-07 -1.3623E-01 | Normal calc: diag adjusted from 590718 to 590708 due to act coeff - --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal Calc - --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 - --- Cl- 3.7991E-04 5.0625E-03 -2.6601E+01 | Normal calc: diag adjusted from 5264.36 to 5254.46 due to act coeff - --- OH 1.1000E-23 5.5108E-22 -5.0098E+01 | Normal Calc - --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 3.3857E-06 3.6163E-06 2.3061E-07 | Normal Major Calc - --- H2O 0 2.1517E-05 2.1517E-05 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-07 1.1000E-07 0.0000E+00 | minor species not considered - --- Cl- 1 3.7991E-04 5.4424E-03 5.0625E-03 | Normal Major Calc - --- OH 0 1.1000E-23 1.1000E-23 0.0000E+00 | minor species not considered - --- O2 0 5.5000E-09 5.5000E-09 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+03 5.0000E+03-5.0625E-03 | + --- 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 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.3061E-07 | - --- OH- c 3.3857E-06 3.6163E-06 2.3061E-07 | - --- Na+ c 3.7991E-04 5.4424E-03 5.0625E-03 | - --- H2 c 1.1000E-08 1.1000E-08 0.0000E+00 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 5.000000E+03 4.999995E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 - --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- OH- 3.385713E-06 3.616326E-06 -1.076676E+02 -1.076121E+02 - --- Na+ 3.799130E-04 5.442406E-03 -1.154397E+02 -1.127880E+02 - --- H2 1.100000E-08 1.100000E-08 -4.233664E+01 -4.233664E+01 + --- 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+ 1 3.385713E-06 3.616326E-06 -1.618412E+01 -1.612857E+01 -1.362250E-01 -2.516515E-02 - --- H2O 0 2.151654E-05 2.151654E-05 -1.393025E+02 -1.393025E+02 -1.558698E+01 -1.558697E+01 - --- NaCl 0 1.100000E-07 1.100000E-07 -1.251268E+02 -1.251268E+02 4.938998E+01 4.938998E+01 - --- Cl- 1 3.799130E-04 5.442406E-03 -8.567780E+01 -8.302615E+01 -2.660067E+01 -2.129737E+01 - --- OH 0 1.100000E-23 1.100000E-23 -1.526452E+02 -1.526452E+02 -5.009805E+01 -5.009805E+01 - --- O2 0 5.500000E-09 5.500000E-09 -5.198624E+01 -5.198624E+01 1.107715E+02 1.107715E+02 - --- Norms of Delta G(): 5.503041E+01 5.464437E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0000109E+03 + --- NaCl_electrolyte = 2.4606029E+03 --- air = 4.0000000E+03 - --- NaCl(S) = 4.9999946E+03 + --- NaCl(S) = 4.7697046E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121958548550E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2121959707329E+06 - --- subroutine FORCE: Beginning Slope = -0.134666 - --- subroutine FORCE: End Slope = -0.107818 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2106119897651E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127707270704E+06 --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents + --- Equilibrium check for major species: Cl- failed ============================================================================================================== - Iteration = 4, Iterations since last evaluation of optimal basis = 3 (all species) + Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 3.6163E-06 4.5503E-08 -2.5165E-02 | Normal calc: diag adjusted from 553047 to 553045 due to act coeff - --- H2O 2.1517E-05 3.3538E-04 -1.5587E+01 | Normal calc: diag adjusted from 46475.9 to 46475.9 due to act coeff - --- NaCl 1.1000E-07 0.0000E+00 4.9390E+01 | Skipped: IC = 0 and DG >0: 4.939E+01 - --- Cl- 5.4424E-03 5.8361E-02 -2.1297E+01 | Normal calc: diag adjusted from 367.483 to 364.922 due to act coeff - --- OH 1.1000E-23 5.5108E-22 -5.0098E+01 | Normal Calc - --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 + --- 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 ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: + --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 3.6163E-06 3.6618E-06 4.5503E-08 | Normal Major Calc - --- H2O 0 2.1517E-05 2.1517E-03 2.1301E-03 | minor species alternative calc - --- NaCl 0 1.1000E-07 1.1000E-12-1.1000E-07 | minor species alternative calc - --- Cl- 1 5.4424E-03 6.3804E-02 5.8361E-02 | Normal Major Calc - --- OH 0 1.1000E-23 1.1000E-21 1.0890E-21 | minor species alternative calc - --- O2 0 5.5000E-09 5.5000E-14-5.4999E-09 | minor species alternative calc - --- NaCl(S) c 5.0000E+03 4.9999E+03-5.8361E-02 | + --- 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 | - --- H2O(L) c 2.0000E+03 2.0000E+03-2.1302E-03 | - --- OH- c 3.6163E-06 3.6618E-06 4.5503E-08 | - --- Na+ c 5.4424E-03 6.3804E-02 5.8361E-02 | - --- H2 c 1.1000E-08 1.1000E-13-1.1000E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Reduction in step size due to component H2 going negative = 9.900E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): + --- Summary of the Update (only major species): --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999995E+03 4.999937E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304523E+01 - --- H2O(L) 2.000000E+03 1.999998E+03 -1.237155E+02 -1.237156E+02 - --- OH- 3.616326E-06 3.661374E-06 -1.076121E+02 -1.076322E+02 - --- Na+ 5.442406E-03 6.322082E-02 -1.127880E+02 -1.103679E+02 - --- H2 1.100000E-08 1.100000E-10 -4.233664E+01 -4.694182E+01 + --- 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+ 1 3.616326E-06 3.661374E-06 -1.612857E+01 -1.614793E+01 -2.516515E-02 -6.453982E-02 - --- H2O 0 2.151654E-05 2.130374E-03 -1.393025E+02 -1.347073E+02 -1.558697E+01 -1.099169E+01 - --- NaCl 0 1.100000E-07 1.100000E-09 -1.251268E+02 -1.297320E+02 4.938998E+01 4.478481E+01 - --- Cl- 1 5.442406E-03 6.322082E-02 -8.302615E+01 -8.060601E+01 -2.129737E+01 -1.645709E+01 - --- OH 0 1.100000E-23 1.089121E-21 -1.526452E+02 -1.480500E+02 -5.009805E+01 -4.780535E+01 - --- O2 0 5.500000E-09 5.500000E-11 -5.198624E+01 -5.659141E+01 1.107715E+02 9.695610E+01 - --- Norms of Delta G(): 5.464437E+01 4.844787E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0001243E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9999368E+03 + --- NaCl_electrolyte = 2.4462835E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.7768643E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121959707329E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2121970341557E+06 - --- subroutine FORCE: Beginning Slope = -1.2634 - --- subroutine FORCE: End Slope = -0.97405 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270704E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127711421602E+06 --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 3.6614E-06 1.1815E-07 -6.4540E-02 | Normal calc: diag adjusted from 546243 to 546242 due to act coeff - --- H2O 2.1304E-03 2.3416E-02 -1.0992E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 6.3221E-02 5.3188E-01 -1.6457E+01 | Normal calc: diag adjusted from 31.6331 to 30.9413 due to act coeff - --- OH 1.0891E-21 5.2066E-20 -4.7805E+01 | Normal Calc - --- O2 5.5000E-11 -5.5000E-11 9.6956E+01 | Delta damped from -5.5e-11 to -5.5e-11 due to O2 going negative - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 3.6614E-06 3.7795E-06 1.1815E-07 | Normal Major Calc - --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered - --- Cl- 1 6.3221E-02 5.9510E-01 5.3188E-01 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered - --- Major species changed to minor: O2 - --- O2 0 5.5000E-11 5.5000E-12-4.9500E-11 | initial nonpos moles= 0.000E+00 - --- NaCl(S) c 4.9999E+03 4.9994E+03-5.3188E-01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-1.1805E-07 | - --- OH- c 3.6614E-06 3.7795E-06 1.1815E-07 | - --- Na+ c 6.3221E-02 5.9510E-01 5.3188E-01 | - --- H2 c 1.1000E-10 1.1000E-11-9.9000E-11 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999937E+03 4.999405E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 - --- H2O(L) 1.999998E+03 1.999998E+03 -1.237156E+02 -1.237161E+02 - --- OH- 3.661374E-06 3.779527E-06 -1.076322E+02 -1.076830E+02 - --- Na+ 6.322082E-02 5.951024E-01 -1.103679E+02 -1.082068E+02 - --- H2 1.100000E-10 1.100000E-11 -4.694182E+01 -4.924440E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 3.661374E-06 3.779527E-06 -1.614793E+01 -1.619248E+01 -6.453982E-02 -1.593782E-01 - --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.099169E+01 -1.099118E+01 - --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 - --- Cl- 1 6.322082E-02 5.951024E-01 -8.060601E+01 -7.844495E+01 -1.645709E+01 -1.213498E+01 - --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.780535E+01 -4.895613E+01 - --- O2 0 5.500000E-11 5.500000E-12 -5.659141E+01 -5.889399E+01 9.695610E+01 9.004937E+01 - --- Norms of Delta G(): 4.844787E+01 4.615077E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0011881E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9994049E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2121970341557E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2122042346237E+06 - --- subroutine FORCE: Beginning Slope = -8.75322 - --- subroutine FORCE: End Slope = -6.45437 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 6 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 3.7795E-06 3.0119E-07 -1.5938E-01 | Normal calc: diag adjusted from 529167 to 529167 due to act coeff - --- H2O 2.1304E-03 2.3415E-02 -1.0991E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 5.9510E-01 3.8152E+00 -1.2135E+01 | Normal calc: diag adjusted from 3.35877 to 3.18073 due to act coeff - --- OH 1.0891E-21 5.3319E-20 -4.8956E+01 | Normal Calc - --- O2 5.5000E-12 0.0000E+00 9.0049E+01 | Skipped: IC = 0 and DG >0: 9.005E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 3.7795E-06 4.0807E-06 3.0119E-07 | Normal Major Calc - --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered - --- Cl- 1 5.9510E-01 4.4103E+00 3.8152E+00 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered - --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.9994E+03 4.9956E+03-3.8152E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-3.0119E-07 | - --- OH- c 3.7795E-06 4.0807E-06 3.0119E-07 | - --- Na+ c 5.9510E-01 4.4103E+00 3.8152E+00 | - --- H2 c 1.1000E-11 1.1000E-11 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.999405E+03 4.995590E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 - --- H2O(L) 1.999998E+03 1.999998E+03 -1.237161E+02 -1.237196E+02 - --- OH- 3.779527E-06 4.080714E-06 -1.076830E+02 -1.077585E+02 - --- Na+ 5.951024E-01 4.410259E+00 -1.082068E+02 -1.063458E+02 - --- H2 1.100000E-11 1.100000E-11 -4.924440E+01 -4.924440E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 3.779527E-06 4.080714E-06 -1.619248E+01 -1.622522E+01 -1.593782E-01 -2.641046E-01 - --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.099118E+01 -1.098765E+01 - --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 - --- Cl- 1 5.951024E-01 4.410259E+00 -7.844495E+01 -7.658394E+01 -1.213498E+01 -8.412957E+00 - --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.895613E+01 -4.895261E+01 - --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.004937E+01 9.005642E+01 - --- Norms of Delta G(): 4.615077E+01 4.601408E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0088184E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9955897E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2122042346237E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2122411678565E+06 - --- subroutine FORCE: Beginning Slope = -46.2968 - --- subroutine FORCE: End Slope = -32.0967 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 7 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 4.0807E-06 5.3887E-07 -2.6410E-01 | Normal calc: diag adjusted from 490110 to 490110 due to act coeff - --- H2O 2.1304E-03 2.3408E-02 -1.0988E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 4.4103E+00 2.0273E+01 -8.4130E+00 | Normal calc: diag adjusted from 0.451497 to 0.414982 due to act coeff - --- OH 1.0891E-21 5.3315E-20 -4.8953E+01 | Normal Calc - --- O2 5.5000E-12 0.0000E+00 9.0056E+01 | Skipped: IC = 0 and DG >0: 9.006E+01 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 4.0807E-06 4.6196E-06 5.3887E-07 | Normal Major Calc - --- H2O 0 2.1304E-03 2.1304E-03 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-09 1.1000E-09 0.0000E+00 | minor species not considered - --- Cl- 1 4.4103E+00 2.4683E+01 2.0273E+01 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-21 0.0000E+00 | minor species not considered - --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.9956E+03 4.9753E+03-2.0273E+01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 2.0000E+03 2.0000E+03-5.3887E-07 | - --- OH- c 4.0807E-06 4.6196E-06 5.3887E-07 | - --- Na+ c 4.4103E+00 2.4683E+01 2.0273E+01 | - --- H2 c 1.1000E-11 1.1000E-11 0.0000E+00 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.995590E+03 4.975317E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 - --- H2O(L) 1.999998E+03 1.999998E+03 -1.237196E+02 -1.237383E+02 - --- OH- 4.080714E-06 4.619582E-06 -1.077585E+02 -1.078223E+02 - --- Na+ 4.410259E+00 2.468334E+01 -1.063458E+02 -1.047605E+02 - --- H2 1.100000E-11 1.100000E-11 -4.924440E+01 -4.924440E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- H+ 1 4.080714E-06 4.619582E-06 -1.622522E+01 -1.607646E+01 -2.641046E-01 -1.604040E-01 - --- H2O 0 2.130374E-03 2.130374E-03 -1.347073E+02 -1.347073E+02 -1.098765E+01 -1.096891E+01 - --- NaCl 0 1.100000E-09 1.100000E-09 -1.297320E+02 -1.297320E+02 4.478481E+01 4.478481E+01 - --- Cl- 1 4.410259E+00 2.468334E+01 -7.658394E+01 -7.499863E+01 -8.412957E+00 -5.242338E+00 - --- OH 0 1.089121E-21 1.089121E-21 -1.480500E+02 -1.480500E+02 -4.895261E+01 -4.893386E+01 - --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.005642E+01 9.009390E+01 - --- Norms of Delta G(): 4.601408E+01 4.594370E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.0493645E+03 - --- air = 4.0000021E+03 - --- NaCl(S) = 4.9753167E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2122411678565E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2123709473824E+06 - --- subroutine FORCE: Beginning Slope = -170.557 - --- subroutine FORCE: End Slope = -106.278 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 8 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed + --- Equilibrium check for major species: Cl- failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 8, Iterations since last evaluation of optimal basis = 7 (all species) + Iteration = 5, Iterations since last evaluation of optimal basis = 3 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 4.6196E-06 3.7050E-07 -1.6040E-01 | Normal calc: diag adjusted from 432940 to 432940 due to act coeff - --- H2O 2.1304E-03 2.3368E-02 -1.0969E+01 | Normal calc: diag adjusted from 469.401 to 469.401 due to act coeff - --- NaCl 1.1000E-09 0.0000E+00 4.4785E+01 | Skipped: IC = 0 and DG >0: 4.478E+01 - --- Cl- 2.4683E+01 6.8527E+01 -5.2423E+00 | Normal calc: diag adjusted from 0.0790745 to 0.0765009 due to act coeff - --- OH 1.0891E-21 5.3295E-20 -4.8934E+01 | Normal Calc - --- O2 5.5000E-12 0.0000E+00 9.0094E+01 | Skipped: IC = 0 and DG >0: 9.009E+01 + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 4.6196E-06 4.9901E-06 3.7050E-07 | Normal Major Calc - --- H2O 0 2.1304E-03 2.1304E-01 2.1091E-01 | minor species alternative calc - --- NaCl 0 1.1000E-09 1.1000E-14-1.1000E-09 | minor species alternative calc - --- Cl- 1 2.4683E+01 9.3210E+01 6.8527E+01 | Normal Major Calc - --- OH 0 1.0891E-21 1.0891E-19 1.0782E-19 | minor species alternative calc - --- O2 0 5.5000E-12 5.5000E-17-5.4999E-12 | minor species alternative calc - --- NaCl(S) c 4.9753E+03 4.9068E+03-6.8527E+01 | + --- 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 | - --- H2O(L) c 2.0000E+03 1.9998E+03-2.1091E-01 | - --- OH- c 4.6196E-06 4.9901E-06 3.7050E-07 | - --- Na+ c 2.4683E+01 9.3210E+01 6.8527E+01 | - --- H2 c 1.1000E-11 1.1005E-16-1.1000E-11 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Reduction in step size due to component H2 going negative = 9.900E-01 + --- 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 - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- 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 - --- NaCl(S) 4.975317E+03 4.907475E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304528E+01 - --- H2O(L) 1.999998E+03 1.999789E+03 -1.237383E+02 -1.238097E+02 - --- OH- 4.619582E-06 4.986380E-06 -1.078223E+02 -1.078832E+02 - --- Na+ 2.468334E+01 9.252527E+01 -1.047605E+02 -1.034034E+02 - --- H2 1.100000E-11 1.100000E-13 -4.924440E+01 -5.384962E+01 + --- 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+ 1 4.619582E-06 4.986380E-06 -1.607646E+01 -1.546622E+01 -1.604040E-01 4.602517E-01 - --- H2O 0 2.130374E-03 2.109304E-01 -1.347073E+02 -1.301121E+02 -1.096891E+01 -6.302370E+00 - --- NaCl 0 1.100000E-09 1.099999E-11 -1.297320E+02 -1.343372E+02 4.478481E+01 4.017959E+01 - --- Cl- 1 2.468334E+01 9.252527E+01 -7.499863E+01 -7.364151E+01 -5.242338E+00 -2.528085E+00 - --- OH 0 1.089121E-21 1.078349E-19 -1.480500E+02 -1.434548E+02 -4.893386E+01 -4.656994E+01 - --- O2 0 5.500000E-12 5.499997E-14 -5.889399E+01 -6.349922E+01 9.009390E+01 7.642096E+01 - --- Norms of Delta G(): 4.594370E+01 4.014483E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.1848396E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.9074747E+03 + --- NaCl_electrolyte = 2.4462712E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.7768644E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123709473824E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2126196938807E+06 - --- subroutine FORCE: Beginning Slope = -357.941 - --- subroutine FORCE: End Slope = -172.826 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 9 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713275871E+06 + --- Increment counter increased, step is accepted: 6 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 + --- Noncomponent turned from minor to major: H+ --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 9, Iterations since last evaluation of optimal basis = 8 (only major species) + Iteration = 6, Iterations since last evaluation of optimal basis = 4 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 4.9864E-06 -1.1475E-06 4.6025E-01 | Normal calc: diag adjusted from 401093 to 401093 due to act coeff - --- H2O 2.1093E-01 1.3294E+00 -6.3024E+00 | Normal calc: diag adjusted from 4.74069 to 4.74071 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 9.2525E+01 9.9302E+01 -2.5281E+00 | Normal calc: diag adjusted from 0.0197849 to 0.0254585 due to act coeff - --- OH 1.0783E-19 5.0219E-18 -4.6570E+01 | Normal Calc - --- O2 5.5000E-14 -5.5000E-14 7.6421E+01 | Delta damped from -5.5e-14 to -5.5e-14 due to O2 going negative + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 4.9864E-06 3.9767E-06-1.0097E-06 | Line Search reduced step size from -1.1475e-06 to -1.00971e-06 - --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered - --- Cl- 1 9.2525E+01 1.9183E+02 9.9302E+01 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered - --- Major species changed to minor: O2 - --- O2 0 5.5000E-14 5.5000E-15-4.9500E-14 | initial nonpos moles= 0.000E+00 - --- NaCl(S) c 4.9075E+03 4.8082E+03-9.9302E+01 | + --- 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 | - --- H2O(L) c 1.9998E+03 1.9998E+03 1.0097E-06 | - --- OH- c 4.9864E-06 3.9767E-06-1.0097E-06 | - --- Na+ c 9.2525E+01 1.9183E+02 9.9302E+01 | - --- H2 c 1.1000E-13 1.1000E-14-9.9000E-14 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.907475E+03 4.808173E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 - --- H2O(L) 1.999789E+03 1.999789E+03 -1.238097E+02 -1.239491E+02 - --- OH- 4.986380E-06 3.976668E-06 -1.078832E+02 -1.081206E+02 - --- Na+ 9.252527E+01 1.918274E+02 -1.034034E+02 -1.024003E+02 - --- H2 1.100000E-13 1.100005E-14 -5.384962E+01 -5.615220E+01 + --- 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+ 1 4.986380E-06 3.976668E-06 -1.546622E+01 -1.475736E+01 4.602517E-01 1.071128E+00 - --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.302370E+00 -6.162951E+00 - --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 - --- Cl- 1 9.252527E+01 1.918274E+02 -7.364151E+01 -7.263849E+01 -2.528085E+00 -5.220525E-01 - --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.656994E+01 -4.758181E+01 - --- O2 0 5.499997E-14 5.499997E-15 -6.349922E+01 -6.580180E+01 7.642096E+01 6.979205E+01 - --- Norms of Delta G(): 4.014483E+01 3.827262E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3834438E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.8081726E+03 + --- NaCl_electrolyte = 2.4462887E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.7768557E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2126196938807E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127647341120E+06 - --- subroutine FORCE: Beginning Slope = -251.044 - --- subroutine FORCE: End Slope = -51.8409 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275871E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283213E+06 + --- Increment counter increased, step is accepted: 7 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: Cl- failed + +============================================================================================================== + Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462888E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.7768556E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283213E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283231E+06 + --- Increment counter increased, step is accepted: 8 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2 failed + +============================================================================================================== + Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462888E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.7768556E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283231E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283344E+06 + --- Increment counter increased, step is accepted: 9 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H2 failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 9, Iterations since last evaluation of optimal basis = 7 (all species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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) + ------------------------------------------------------------------------------------------------------- + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462888E+03 + --- air = 4.0000000E+03 + --- NaCl(S) = 4.7768556E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283344E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713284057E+06 --- Increment counter increased, step is accepted: 10 --- Normal element abundance check - passed --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: H+ --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 10, Iterations since last evaluation of optimal basis = 9 (only major species) + Iteration = 10, Iterations since last evaluation of optimal basis = 8 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 3.9767E-06 -2.1298E-06 1.0711E+00 | Normal calc: diag adjusted from 502934 to 502934 due to act coeff - --- H2O 2.1093E-01 1.3000E+00 -6.1630E+00 | Normal calc: diag adjusted from 4.74073 to 4.74081 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 1.9183E+02 3.0404E+01 -5.2205E-01 | Normal calc: diag adjusted from 0.0087478 to 0.0171708 due to act coeff - --- OH 1.0783E-19 5.1310E-18 -4.7582E+01 | Normal Calc - --- O2 5.5000E-15 0.0000E+00 6.9792E+01 | Skipped: IC = 0 and DG >0: 6.979E+01 + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 3.9767E-06 2.4894E-06-1.4873E-06 | Line Search reduced step size from -2.12976e-06 to -1.48726e-06 - --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered - --- Cl- 1 1.9183E+02 2.2223E+02 3.0404E+01 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered - --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.8082E+03 4.7778E+03-3.0404E+01 | + --- 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 | - --- H2O(L) c 1.9998E+03 1.9998E+03 1.4873E-06 | - --- OH- c 3.9767E-06 2.4894E-06-1.4873E-06 | - --- Na+ c 1.9183E+02 2.2223E+02 3.0404E+01 | - --- H2 c 1.1000E-14 1.1000E-14 0.0000E+00 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.808173E+03 4.777769E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 - --- H2O(L) 1.999789E+03 1.999789E+03 -1.239491E+02 -1.240016E+02 - --- OH- 3.976668E-06 2.489413E-06 -1.081206E+02 -1.085781E+02 - --- Na+ 1.918274E+02 2.222310E+02 -1.024003E+02 -1.021466E+02 - --- H2 1.100005E-14 1.100005E-14 -5.615220E+01 -5.615220E+01 + --- 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 3.976668E-06 2.489413E-06 -1.475736E+01 -1.493082E+01 1.071128E+00 4.927489E-01 - --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.162951E+00 -6.110438E+00 - --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 - --- Cl- 1 1.918274E+02 2.222310E+02 -7.263849E+01 -7.238470E+01 -5.220525E-01 -1.447263E-02 - --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.758181E+01 -4.752930E+01 - --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.979205E+01 6.989707E+01 - --- Norms of Delta G(): 3.827262E+01 3.828972E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4442510E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.7777690E+03 + --- NaCl_electrolyte = 2.4462888E+03 + --- air = 4.0000001E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127647341120E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127728213685E+06 - --- subroutine FORCE: Beginning Slope = -15.8723 - --- subroutine FORCE: End Slope = -0.44002 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284057E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713285433E+06 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 11, Iterations since last evaluation of optimal basis = 10 (only major species) + Iteration = 11, Iterations since last evaluation of optimal basis = 9 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 2.4894E-06 -6.1333E-07 4.9275E-01 | Normal calc: diag adjusted from 803402 to 803402 due to act coeff - --- H2O 2.1093E-01 1.2889E+00 -6.1104E+00 | Normal calc: diag adjusted from 4.74074 to 4.74085 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 2.2223E+02 8.8931E-01 -1.4473E-02 | Normal calc: diag adjusted from 0.00736315 to 0.0162739 due to act coeff - --- OH 1.0783E-19 5.1253E-18 -4.7529E+01 | Normal Calc - --- O2 5.5000E-15 0.0000E+00 6.9897E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 2.4894E-06 1.9552E-06-5.3422E-07 | Line Search reduced step size from -6.13328e-07 to -5.34216e-07 - --- H2O 0 2.1093E-01 2.1093E-01 0.0000E+00 | minor species not considered - --- NaCl 0 1.1000E-11 1.1000E-11 0.0000E+00 | minor species not considered - --- Cl- 1 2.2223E+02 2.2312E+02 8.8931E-01 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-19 0.0000E+00 | minor species not considered - --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7778E+03 4.7769E+03-8.8931E-01 | + --- 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 | - --- H2O(L) c 1.9998E+03 1.9998E+03 5.3422E-07 | - --- OH- c 2.4894E-06 1.9552E-06-5.3422E-07 | - --- Na+ c 2.2223E+02 2.2312E+02 8.8931E-01 | - --- H2 c 1.1000E-14 1.1000E-14 0.0000E+00 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.777769E+03 4.776880E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 - --- H2O(L) 1.999789E+03 1.999789E+03 -1.240016E+02 -1.240033E+02 - --- OH- 2.489413E-06 1.955196E-06 -1.085781E+02 -1.088193E+02 - --- Na+ 2.222310E+02 2.231203E+02 -1.021466E+02 -1.021393E+02 - --- H2 1.100005E-14 1.100005E-14 -5.615220E+01 -5.615220E+01 + --- 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 2.489413E-06 1.955196E-06 -1.493082E+01 -1.516372E+01 4.927489E-01 2.027151E-02 - --- H2O 0 2.109304E-01 2.109304E-01 -1.301121E+02 -1.301121E+02 -6.110438E+00 -6.108828E+00 - --- NaCl 0 1.099999E-11 1.099999E-11 -1.343372E+02 -1.343372E+02 4.017959E+01 4.017959E+01 - --- Cl- 1 2.222310E+02 2.231203E+02 -7.238470E+01 -7.237747E+01 -1.447263E-02 -9.639409E-06 - --- OH 0 1.078349E-19 1.078349E-19 -1.434548E+02 -1.434548E+02 -4.752930E+01 -4.752768E+01 - --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.989707E+01 6.990029E+01 - --- Norms of Delta G(): 3.828972E+01 3.828979E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4460296E+03 - --- air = 4.0002109E+03 - --- NaCl(S) = 4.7768797E+03 + --- NaCl_electrolyte = 2.4462887E+03 + --- air = 4.0000002E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127728213685E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2127728278068E+06 - --- subroutine FORCE: Beginning Slope = -0.012871 - --- subroutine FORCE: End Slope = -8.58329e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713285433E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713287458E+06 --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 12, Iterations since last evaluation of optimal basis = 11 (all species) + Iteration = 12, Iterations since last evaluation of optimal basis = 10 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9552E-06 -1.9817E-08 2.0272E-02 | Normal calc: diag adjusted from 1.02292e+06 to 1.02292e+06 due to act coeff - --- H2O 2.1093E-01 1.2886E+00 -6.1088E+00 | Normal calc: diag adjusted from 4.74074 to 4.74085 due to act coeff - --- NaCl 1.1000E-11 0.0000E+00 4.0180E+01 | Skipped: IC = 0 and DG >0: 4.018E+01 - --- Cl- 2.2312E+02 5.9311E-04 -9.6394E-06 | Normal calc: diag adjusted from 0.00732847 to 0.0162523 due to act coeff - --- OH 1.0783E-19 5.1251E-18 -4.7528E+01 | Normal Calc - --- O2 5.5000E-15 0.0000E+00 6.9900E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 + --- 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 ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: + --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9552E-06 1.9355E-06-1.9717E-08 | Line Search reduced step size from -1.98174e-08 to -1.97168e-08 - --- H2O 0 2.1093E-01 2.1093E+01 2.0882E+01 | minor species alternative calc - --- NaCl 0 1.1000E-11 1.1000E-16-1.1000E-11 | minor species alternative calc - --- Cl- 1 2.2312E+02 2.2312E+02 5.9311E-04 | Normal Major Calc - --- OH 0 1.0783E-19 1.0783E-17 1.0676E-17 | minor species alternative calc - --- O2 0 5.5000E-15 5.5000E-20-5.4999E-15 | minor species alternative calc - --- NaCl(S) c 4.7769E+03 4.7769E+03-5.9311E-04 | + --- 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 | - --- H2O(L) c 1.9998E+03 1.9789E+03-2.0882E+01 | - --- OH- c 1.9552E-06 1.9355E-06-1.9717E-08 | - --- Na+ c 2.2312E+02 2.2312E+02 5.9311E-04 | - --- H2 c 1.1000E-14 5.5017E-18-1.0995E-14 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Reduction in step size due to component H2 going negative = 9.905E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): + --- Summary of the Update (only major species): --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776880E+03 4.776879E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.305043E+01 - --- H2O(L) 1.999789E+03 1.979105E+03 -1.240033E+02 -1.240075E+02 - --- OH- 1.955196E-06 1.935667E-06 -1.088193E+02 -1.088179E+02 - --- Na+ 2.231203E+02 2.231209E+02 -1.021393E+02 -1.021204E+02 - --- H2 1.100005E-14 1.100005E-16 -5.615220E+01 -6.076253E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151130E+02 - --- H+ 1 1.955196E-06 1.935667E-06 -1.516372E+01 -1.514068E+01 2.027151E-02 4.891813E-02 - --- H2O 0 2.109304E-01 2.089456E+01 -1.301121E+02 -1.255215E+02 -6.108828E+00 -1.514025E+00 - --- NaCl 0 1.099999E-11 1.046595E-13 -1.343372E+02 -1.389973E+02 4.017959E+01 3.551949E+01 - --- Cl- 1 2.231203E+02 2.231209E+02 -7.237747E+01 -7.235855E+01 -9.639409E-06 3.783238E-02 - --- OH 0 1.078349E-19 1.068202E-17 -1.434548E+02 -1.388643E+02 -4.752768E+01 -4.523805E+01 - --- O2 0 5.499997E-15 5.232974E-17 -6.580180E+01 -7.046190E+01 6.990029E+01 5.602803E+01 - --- Norms of Delta G(): 3.828979E+01 3.278605E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4253472E+03 - --- air = 4.0208946E+03 - --- NaCl(S) = 4.7768791E+03 + --- NaCl_electrolyte = 2.4462885E+03 + --- air = 4.0000004E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127728278068E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128238483899E+06 - --- subroutine FORCE: Beginning Slope = -126.353 - --- subroutine FORCE: End Slope = -31.3155 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713287458E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288717E+06 --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: H2O - --- Noncomponent turned from minor to major: OH - --- Noncomponent turned from minor to major: O2 --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 13, Iterations since last evaluation of optimal basis = 12 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-06 -4.7345E-08 4.8918E-02 | Normal calc: diag adjusted from 1.03324e+06 to 1.03324e+06 due to act coeff - --- H2O 2.0895E+01 3.1662E+01 -1.5140E+00 | Normal calc: diag adjusted from 0.0477036 to 0.0478187 due to act coeff - --- NaCl 1.0466E-13 0.0000E+00 3.5519E+01 | Skipped: IC = 0 and DG >0: 3.552E+01 - --- Cl- 2.2312E+02 -2.3117E+00 3.7832E-02 | Normal calc: diag adjusted from 0.0073145 to 0.0163659 due to act coeff - --- OH 1.0682E-17 4.7178E-16 -4.5238E+01 | Normal Calc - --- O2 5.2330E-17 -5.2330E-17 5.6028E+01 | Delta damped from -5.50002e-17 to -5.23297e-17 due to O2 going negative - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.9357E-06 1.8889E-06-4.6763E-08 | Line Search reduced step size from -4.73446e-08 to -4.67632e-08 - --- H2O 1 2.0895E+01 5.2556E+01 3.1662E+01 | Normal Major Calc - --- NaCl 0 1.0466E-13 1.0466E-13 0.0000E+00 | minor species not considered - --- Cl- 1 2.2312E+02 2.2081E+02-2.3077E+00 | Line Search reduced step size from -2.31166 to -2.30771 - --- OH 1 1.0682E-17 4.8246E-16 4.7178E-16 | Normal Major Calc - --- Major species changed to minor: O2 - --- O2 0 5.2330E-17 5.2330E-18-4.7097E-17 | initial nonpos moles= 0.000E+00 - --- NaCl(S) c 4.7769E+03 4.7792E+03 2.3077E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9791E+03 1.9474E+03-3.1662E+01 | - --- OH- c 1.9357E-06 1.8889E-06-4.6763E-08 | - --- Na+ c 2.2312E+02 2.2081E+02-2.3077E+00 | - --- H2 c 1.1000E-16 2.5170E-16 1.4170E-16 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776879E+03 4.779187E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.305043E+01 -2.305828E+01 - --- H2O(L) 1.979105E+03 1.947444E+03 -1.240075E+02 -1.240099E+02 - --- OH- 1.935667E-06 1.888904E-06 -1.088179E+02 -1.088257E+02 - --- Na+ 2.231209E+02 2.208132E+02 -1.021204E+02 -1.021099E+02 - --- H2 1.100005E-16 2.516971E-16 -6.076253E+01 -5.994263E+01 - --- CO2 0.000000E+00 0.000000E+00 -5.151130E+02 -5.151208E+02 - --- H+ 1 1.935667E-06 1.888904E-06 -1.514068E+01 -1.513641E+01 4.891813E-02 4.780144E-02 - --- H2O 1 2.089456E+01 5.255637E+01 -1.255215E+02 -1.246070E+02 -1.514025E+00 -5.971005E-01 - --- NaCl 0 1.046595E-13 1.046595E-13 -1.389973E+02 -1.390051E+02 3.551949E+01 3.551165E+01 - --- Cl- 1 2.231209E+02 2.208132E+02 -7.235855E+01 -7.234807E+01 3.783238E-02 5.879878E-02 - --- OH 1 1.068202E-17 4.824624E-16 -1.388643E+02 -1.350618E+02 -4.523805E+01 -4.102323E+01 - --- O2 0 5.232974E-17 5.232974E-18 -7.046190E+01 -7.277232E+01 5.602803E+01 5.536214E+01 - --- Norms of Delta G(): 3.278605E+01 3.164730E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3890700E+03 - --- air = 4.0525564E+03 - --- NaCl(S) = 4.7791868E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128238483899E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128551675128E+06 - --- subroutine FORCE: Beginning Slope = -48.0241 - --- subroutine FORCE: End Slope = -19.041 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 14 - --- Normal element abundance check - passed - --- Get a new basis because OH is larger than comp H2 and share nonzero stoic: 0.5 - ----------------------------------------------------------------------------- - --- Subroutine BASOPT called to reevaluate the components - - --- Formula Matrix used in BASOPT calculation - --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - - --- NaCl(S) ( 4.8e+03) remains as component 0 - --- N2 ( 4e+03) remains as component 1 - --- H2O(L) ( 1.9e+03) remains as component 2 - --- Cl- ( 2.2e+02) replaces OH- ( 1.9e-06) as component 3 - --- OH- ( 1.9e-06) replaces Na+ ( 2.2e+02) as component 4 - --- OH ( 4.8e-16) replaces H2 ( 2.5e-16) as component 5 - --- CO2 ( 0) remains as component 6 - --- Total number of components found = 7 (ne = 11) - --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 4.78e+03 4e+03 1.95e+03 221 1.89e-06 4.82e-16 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2 - --- 7 H+ | 1.89e-06| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00 - --- 8 H2O | 52.6| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00 - --- 9 NaCl | 1.05e-13| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 - --- 10 Na+ | 221| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 - --- 11 H2 | 2.52e-16| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00 - --- 12 O2 | 5.23e-18| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00 - ----------------------------------------------------------------------------- - --- Minor species changed to major: NaCl - --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 14, Iterations since last evaluation of optimal basis = 0 (all species) + Iteration = 13, Iterations since last evaluation of optimal basis = 11 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8889E-06 -4.5146E-08 4.7801E-02 | Normal calc: diag adjusted from 1.05882e+06 to 1.05882e+06 due to act coeff - --- H2O 5.2556E+01 3.1437E+01 -5.9710E-01 | Normal calc: diag adjusted from 0.0188754 to 0.0189939 due to act coeff - --- NaCl 1.0466E-13 -1.0466E-13 3.5512E+01 | Delta damped from -3.71663e-12 to -1.04659e-13 due to NaCl going negative - --- Na+ 2.2081E+02 -3.5419E+00 5.8799E-02 | Normal calc: diag adjusted from 0.00738314 to 0.0166009 due to act coeff - --- H2 2.5170E-16 6.6901E-15 -8.2046E+01 | Normal Calc - --- O2 5.2330E-18 -5.2330E-18 2.1946E+02 | Delta damped from -9.78578e-16 to -5.23297e-18 due to O2 going negative + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8889E-06 1.8443E-06-4.4604E-08 | Line Search reduced step size from -4.51462e-08 to -4.46045e-08 - --- H2O 1 5.2556E+01 8.3993E+01 3.1437E+01 | Normal Major Calc - --- Major species changed to minor: NaCl - --- NaCl 0 1.0466E-13 1.0466E-14-9.4194E-14 | initial nonpos moles= 0.000E+00 - --- Na+ 1 2.2081E+02 2.1728E+02-3.5326E+00 | Line Search reduced step size from -3.54191 to -3.53256 - --- H2 1 2.5170E-16 6.9418E-15 6.6901E-15 | Normal Major Calc - --- Major species changed to minor: O2 - --- O2 0 5.2330E-18 5.2330E-19-4.7097E-18 | initial nonpos moles= 0.000E+00 - --- NaCl(S) c 4.7792E+03 4.7827E+03 3.5326E+00 | + --- 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 | - --- H2O(L) c 1.9474E+03 1.9160E+03-3.1437E+01 | - --- Cl- c 2.2081E+02 2.1728E+02-3.5326E+00 | - --- OH- c 1.8889E-06 1.8443E-06-4.4604E-08 | - --- OH c 4.8246E-16 1.3882E-14 1.3399E-14 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- 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 - --- NaCl(S) 4.779187E+03 4.782719E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.305828E+01 -2.306601E+01 - --- H2O(L) 1.947444E+03 1.916007E+03 -1.240099E+02 -1.240099E+02 - --- Cl- 2.208132E+02 2.172806E+02 -7.234807E+01 -7.234780E+01 - --- OH- 1.888904E-06 1.844299E-06 -1.088257E+02 -1.088333E+02 - --- OH 4.824624E-16 1.388153E-14 -1.350618E+02 -1.317101E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151208E+02 -5.151286E+02 - --- H+ 1 1.888904E-06 1.844299E-06 -1.513641E+01 -1.514371E+01 4.780144E-02 3.295488E-02 - --- H2O 1 5.255637E+01 8.399287E+01 -1.246070E+02 -1.241458E+02 -5.971005E-01 -1.359211E-01 - --- NaCl 0 1.046595E-13 1.046595E-14 -1.390051E+02 -1.413154E+02 3.551165E+01 3.320134E+01 - --- Na+ 1 2.208132E+02 2.172806E+02 -1.021099E+02 -1.021097E+02 5.879878E-02 5.933711E-02 - --- H2 1 2.516971E-16 6.941814E-15 -5.994263E+01 -5.663327E+01 -8.204646E+01 -7.203360E+01 - --- O2 0 5.232974E-18 5.232974E-19 -7.277232E+01 -7.508264E+01 2.194551E+02 2.037379E+02 - --- Norms of Delta G(): 9.674156E+01 8.925648E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3505683E+03 - --- air = 4.0839929E+03 - --- NaCl(S) = 4.7827194E+03 + --- NaCl_electrolyte = 2.4462884E+03 + --- air = 4.0000005E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128551675128E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128663243935E+06 - --- subroutine FORCE: Beginning Slope = -18.9785 - --- subroutine FORCE: End Slope = -4.4825 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 15 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288717E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288932E+06 + --- Increment counter increased, step is accepted: 14 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 15, Iterations since last evaluation of optimal basis = 1 (only major species) + Iteration = 14, Iterations since last evaluation of optimal basis = 12 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8443E-06 -3.0389E-08 3.2955E-02 | Normal calc: diag adjusted from 1.08442e+06 to 1.08442e+06 due to act coeff - --- H2O 8.3993E+01 1.1443E+01 -1.3592E-01 | Normal calc: diag adjusted from 0.0117574 to 0.0118779 due to act coeff - --- NaCl 1.0466E-14 0.0000E+00 3.3201E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 - --- Na+ 2.1728E+02 -3.5168E+00 5.9337E-02 | Normal calc: diag adjusted from 0.00750297 to 0.0168724 due to act coeff - --- H2 6.9418E-15 1.6666E-13 -7.2034E+01 | Normal Calc - --- O2 5.2330E-19 0.0000E+00 2.0374E+02 | Skipped: IC = 0 and DG >0: 2.037E+02 + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8443E-06 1.8142E-06-3.0138E-08 | Line Search reduced step size from -3.03893e-08 to -3.01383e-08 - --- H2O 1 8.3993E+01 9.5436E+01 1.1443E+01 | Normal Major Calc - --- NaCl 0 1.0466E-14 1.0466E-14 0.0000E+00 | minor species not considered - --- Na+ 1 2.1728E+02 2.1377E+02-3.5074E+00 | Line Search reduced step size from -3.5168 to -3.50744 - --- H2 1 6.9418E-15 1.7361E-13 1.6666E-13 | Normal Major Calc - --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7827E+03 4.7862E+03 3.5074E+00 | + --- 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 | - --- H2O(L) c 1.9160E+03 1.9046E+03-1.1443E+01 | - --- Cl- c 2.1728E+02 2.1377E+02-3.5074E+00 | - --- OH- c 1.8443E-06 1.8142E-06-3.0138E-08 | - --- OH c 1.3882E-14 3.4721E-13 3.3333E-13 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.782719E+03 4.786227E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306601E+01 -2.306880E+01 - --- H2O(L) 1.916007E+03 1.904564E+03 -1.240099E+02 -1.240057E+02 - --- Cl- 2.172806E+02 2.137732E+02 -7.234780E+01 -7.236658E+01 - --- OH- 1.844299E-06 1.814161E-06 -1.088333E+02 -1.088448E+02 - --- OH 1.388153E-14 3.472106E-13 -1.317101E+02 -1.284935E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151286E+02 -5.151314E+02 - --- H+ 1 1.844299E-06 1.814161E-06 -1.514371E+01 -1.517676E+01 3.295488E-02 -1.583222E-02 - --- H2O 1 8.399287E+01 9.543607E+01 -1.241458E+02 -1.240209E+02 -1.359211E-01 -1.523334E-02 - --- NaCl 0 1.046595E-14 1.046595E-14 -1.413154E+02 -1.413182E+02 3.320134E+01 3.319854E+01 - --- Na+ 1 2.172806E+02 2.137732E+02 -1.021097E+02 -1.021284E+02 5.933711E-02 2.176625E-02 - --- H2 1 6.941814E-15 1.736063E-13 -5.663327E+01 -5.341684E+01 -7.203360E+01 -6.239250E+01 - --- O2 0 5.232974E-19 5.232974E-19 -7.508264E+01 -7.508543E+01 2.037379E+02 1.908773E+02 - --- Norms of Delta G(): 8.925648E+01 8.309543E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3321103E+03 - --- air = 4.0954361E+03 - --- NaCl(S) = 4.7862268E+03 + --- NaCl_electrolyte = 2.4462884E+03 + --- air = 4.0000005E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128663243935E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673160743E+06 - --- subroutine FORCE: Beginning Slope = -1.76349 - --- subroutine FORCE: End Slope = -0.250662 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288932E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 + --- Increment counter increased, step is accepted: 15 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 15, Iterations since last evaluation of optimal basis = 13 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 --- 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) + --- -------------------------------------------------- + --- 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: 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 = 2 (only major species) + 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+ 1.8142E-06 1.4361E-08 -1.5832E-02 | Normal calc: diag adjusted from 1.10244e+06 to 1.10244e+06 due to act coeff - --- H2O 9.5436E+01 1.4579E+00 -1.5233E-02 | Normal calc: diag adjusted from 0.0103303 to 0.0104486 due to act coeff - --- NaCl 1.0466E-14 0.0000E+00 3.3199E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 - --- Na+ 2.1377E+02 -1.2780E+00 2.1766E-02 | Normal calc: diag adjusted from 0.00764053 to 0.0170311 due to act coeff - --- H2 1.7361E-13 3.6106E-12 -6.2393E+01 | Normal Calc - --- O2 5.2330E-19 0.0000E+00 1.9088E+02 | Skipped: IC = 0 and DG >0: 1.909E+02 + --- 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 1.8142E-06 1.8285E-06 1.4361E-08 | Normal Major Calc - --- H2O 1 9.5436E+01 9.6894E+01 1.4579E+00 | Normal Major Calc - --- NaCl 0 1.0466E-14 1.0466E-14 0.0000E+00 | minor species not considered - --- Na+ 1 2.1377E+02 2.1250E+02-1.2768E+00 | Line Search reduced step size from -1.27803 to -1.27677 - --- H2 1 1.7361E-13 3.7842E-12 3.6106E-12 | Normal Major Calc - --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7862E+03 4.7875E+03 1.2768E+00 | + --- 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 | - --- H2O(L) c 1.9046E+03 1.9031E+03-1.4579E+00 | - --- Cl- c 2.1377E+02 2.1250E+02-1.2768E+00 | - --- OH- c 1.8142E-06 1.8285E-06 1.4361E-08 | - --- OH c 3.4721E-13 7.5683E-12 7.2211E-12 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.786227E+03 4.787504E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306880E+01 -2.306916E+01 - --- H2O(L) 1.904564E+03 1.903106E+03 -1.240057E+02 -1.240036E+02 - --- Cl- 2.137732E+02 2.124964E+02 -7.236658E+01 -7.237608E+01 - --- OH- 1.814161E-06 1.828522E-06 -1.088448E+02 -1.088366E+02 - --- OH 3.472106E-13 7.568338E-12 -1.284935E+02 -1.254121E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151314E+02 -5.151317E+02 - --- H+ 1 1.814161E-06 1.828522E-06 -1.517676E+01 -1.517948E+01 -1.583222E-02 -1.253268E-02 - --- H2O 1 9.543607E+01 9.689400E+01 -1.240209E+02 -1.240061E+02 -1.523334E-02 -2.554042E-03 - --- NaCl 0 1.046595E-14 1.046595E-14 -1.413182E+02 -1.413186E+02 3.319854E+01 3.319818E+01 - --- Na+ 1 2.137732E+02 2.124964E+02 -1.021284E+02 -1.021379E+02 2.176625E-02 2.777643E-03 - --- H2 1 1.736063E-13 3.784170E-12 -5.341684E+01 -5.033540E+01 -6.239250E+01 -5.315244E+01 - --- O2 0 5.232974E-19 5.232974E-19 -7.508543E+01 -7.508579E+01 1.908773E+02 1.785554E+02 - --- Norms of Delta G(): 8.309543E+01 7.725427E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3280988E+03 - --- air = 4.0968940E+03 - --- NaCl(S) = 4.7875036E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673160743E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673446883E+06 - --- subroutine FORCE: Beginning Slope = -0.0499996 - --- subroutine FORCE: End Slope = -0.00727002 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 17 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 17, Iterations since last evaluation of optimal basis = 3 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8285E-06 1.1458E-08 -1.2533E-02 | Normal calc: diag adjusted from 1.09378e+06 to 1.09378e+06 due to act coeff - --- H2O 9.6894E+01 2.4822E-01 -2.5540E-03 | Normal calc: diag adjusted from 0.0101724 to 0.0102893 due to act coeff - --- NaCl 1.0466E-14 0.0000E+00 3.3198E+01 | Skipped: IC = 0 and DG >0: 3.320E+01 - --- Na+ 2.1250E+02 -1.6269E-01 2.7776E-03 | Normal calc: diag adjusted from 0.00769378 to 0.0170736 due to act coeff - --- H2 3.7842E-12 6.7046E-11 -5.3152E+01 | Normal calc: diag adjusted from 7.92776e+11 to 7.92776e+11 due to act coeff - --- O2 5.2330E-19 0.0000E+00 1.7856E+02 | Skipped: IC = 0 and DG >0: 1.786E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8285E-06 1.8400E-06 1.1458E-08 | Normal Major Calc - --- H2O 1 9.6894E+01 9.7142E+01 2.4822E-01 | Normal Major Calc - --- NaCl 0 1.0466E-14 1.0466E-19-1.0466E-14 | minor species alternative calc - --- Na+ 1 2.1250E+02 2.1233E+02-1.6267E-01 | Line Search reduced step size from -0.162686 to -0.162666 - --- H2 1 3.7842E-12 7.0830E-11 6.7046E-11 | Normal Major Calc - --- O2 0 5.2330E-19 5.2330E-24-5.2329E-19 | minor species alternative calc - --- NaCl(S) c 4.7875E+03 4.7877E+03 1.6267E-01 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9031E+03 1.9029E+03-2.4822E-01 | - --- Cl- c 2.1250E+02 2.1233E+02-1.6267E-01 | - --- OH- c 1.8285E-06 1.8400E-06 1.1458E-08 | - --- OH c 7.5683E-12 1.4166E-10 1.3409E-10 | + --- 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 - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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) + --- 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 | + --- 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 + --- 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 - --- NaCl(S) 4.787504E+03 4.787666E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306916E+01 -2.306922E+01 - --- H2O(L) 1.903106E+03 1.902858E+03 -1.240036E+02 -1.240033E+02 - --- Cl- 2.124964E+02 2.123337E+02 -7.237608E+01 -7.237723E+01 - --- OH- 1.828522E-06 1.839980E-06 -1.088366E+02 -1.088303E+02 - --- OH 7.568338E-12 1.416602E-10 -1.254121E+02 -1.224827E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151317E+02 -5.151318E+02 - --- H+ 1 1.828522E-06 1.839980E-06 -1.517948E+01 -1.517449E+01 -1.253268E-02 -1.475042E-03 - --- H2O 1 9.689400E+01 9.714222E+01 -1.240061E+02 -1.240036E+02 -2.554042E-03 -3.133586E-04 - --- NaCl 0 1.046595E-14 1.046595E-19 -1.413186E+02 -1.528316E+02 3.319818E+01 2.168520E+01 - --- Na+ 1 2.124964E+02 2.123337E+02 -1.021379E+02 -1.021391E+02 2.777643E-03 4.730203E-04 - --- H2 1 3.784170E-12 7.083011E-11 -5.033540E+01 -4.740601E+01 -5.315244E+01 -4.436476E+01 - --- O2 0 5.232974E-19 5.232974E-24 -7.508579E+01 -8.659878E+01 1.785554E+02 1.553253E+02 - --- Norms of Delta G(): 7.725427E+01 6.653876E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3275252E+03 - --- air = 4.0971422E+03 - --- NaCl(S) = 4.7876663E+03 + --- NaCl_electrolyte = 2.4462884E+03 + --- air = 4.0000005E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673446883E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673453084E+06 - --- subroutine FORCE: Beginning Slope = -0.0010858 - --- subroutine FORCE: End Slope = -0.00015473 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+06 --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: H2O failed + +============================================================================================================== + 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 | + --- 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 + --- 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) + --- -------------------------------------------------- + --- 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: 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 = 18, Iterations since last evaluation of optimal basis = 4 (only major species) + Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8400E-06 1.3570E-09 -1.4750E-03 | Normal calc: diag adjusted from 1.08697e+06 to 1.08697e+06 due to act coeff - --- H2O 9.7142E+01 3.0534E-02 -3.1336E-04 | Normal calc: diag adjusted from 0.010146 to 0.0102628 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Na+ 2.1233E+02 -2.7695E-02 4.7302E-04 | Normal calc: diag adjusted from 0.00770057 to 0.0170794 due to act coeff - --- H2 7.0830E-11 1.0475E-09 -4.4365E+01 | Normal calc: diag adjusted from 4.23549e+10 to 4.23549e+10 due to act coeff - --- O2 5.2330E-24 0.0000E+00 1.5533E+02 | Skipped: IC = 0 and DG >0: 1.553E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8400E-06 1.8413E-06 1.3570E-09 | Normal Major Calc - --- H2O 1 9.7142E+01 9.7173E+01 3.0534E-02 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered - --- Na+ 1 2.1233E+02 2.1231E+02-2.7695E-02 | Line Search reduced step size from -0.0276953 to -0.0276947 - --- H2 1 7.0830E-11 1.1183E-09 1.0475E-09 | Normal Major Calc - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 2.7695E-02 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9029E+03 1.9028E+03-3.0534E-02 | - --- Cl- c 2.1233E+02 2.1231E+02-2.7695E-02 | - --- OH- c 1.8400E-06 1.8413E-06 1.3570E-09 | - --- OH c 1.4166E-10 2.2366E-09 2.0949E-09 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787666E+03 4.787694E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306922E+01 -2.306923E+01 - --- H2O(L) 1.902858E+03 1.902827E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123337E+02 2.123060E+02 -7.237723E+01 -7.237744E+01 - --- OH- 1.839980E-06 1.841337E-06 -1.088303E+02 -1.088296E+02 - --- OH 1.416602E-10 2.236567E-09 -1.224827E+02 -1.197234E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.839980E-06 1.841337E-06 -1.517449E+01 -1.517398E+01 -1.475042E-03 -2.738189E-04 - --- H2O 1 9.714222E+01 9.717276E+01 -1.240036E+02 -1.240033E+02 -3.133586E-04 -5.282999E-05 - --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168520E+01 2.168519E+01 - --- Na+ 1 2.123337E+02 2.123060E+02 -1.021391E+02 -1.021393E+02 4.730203E-04 5.818765E-05 - --- H2 1 7.083011E-11 1.118284E-09 -4.740601E+01 -4.464675E+01 -4.436476E+01 -3.608707E+01 - --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659878E+01 1.553253E+02 1.442884E+02 - --- Norms of Delta G(): 6.653876E+01 6.136185E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274393E+03 - --- air = 4.0971728E+03 - --- NaCl(S) = 4.7876940E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673453084E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673453214E+06 - --- subroutine FORCE: Beginning Slope = -2.27146e-05 - --- subroutine FORCE: End Slope = -3.26238e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 19 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 19, Iterations since last evaluation of optimal basis = 5 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8413E-06 2.5210E-10 -2.7382E-04 | Normal calc: diag adjusted from 1.08617e+06 to 1.08617e+06 due to act coeff - --- H2O 9.7173E+01 5.1494E-03 -5.2830E-05 | Normal calc: diag adjusted from 0.0101428 to 0.0102595 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Na+ 2.1231E+02 -3.4067E-03 5.8188E-05 | Normal calc: diag adjusted from 0.00770174 to 0.0170804 due to act coeff - --- H2 1.1183E-09 1.3452E-08 -3.6087E+01 | Normal calc: diag adjusted from 2.68268e+09 to 2.68268e+09 due to act coeff - --- O2 5.2330E-24 0.0000E+00 1.4429E+02 | Skipped: IC = 0 and DG >0: 1.443E+02 - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8413E-06 1.8416E-06 2.5210E-10 | Normal Major Calc - --- H2O 1 9.7173E+01 9.7178E+01 5.1494E-03 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered - --- Na+ 1 2.1231E+02 2.1230E+02-3.4067E-03 | Line Search reduced step size from -0.0034067 to -0.00340669 - --- H2 1 1.1183E-09 1.4570E-08 1.3452E-08 | Normal Major Calc - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 3.4067E-03 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-5.1494E-03 | - --- Cl- c 2.1231E+02 2.1230E+02-3.4067E-03 | - --- OH- c 1.8413E-06 1.8416E-06 2.5210E-10 | - --- OH c 2.2366E-09 2.9140E-08 2.6904E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787694E+03 4.787697E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902827E+03 1.902822E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123060E+02 2.123026E+02 -7.237744E+01 -7.237746E+01 - --- OH- 1.841337E-06 1.841589E-06 -1.088296E+02 -1.088294E+02 - --- OH 2.236567E-09 2.914029E-08 -1.197234E+02 -1.171562E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841337E-06 1.841589E-06 -1.517398E+01 -1.517387E+01 -2.738189E-04 -3.021470E-05 - --- H2O 1 9.717276E+01 9.717791E+01 -1.240033E+02 -1.240033E+02 -5.282999E-05 -6.493608E-06 - --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168519E+01 2.168519E+01 - --- Na+ 1 2.123060E+02 2.123026E+02 -1.021393E+02 -1.021393E+02 5.818765E-05 9.813241E-06 - --- H2 1 1.118284E-09 1.457015E-08 -4.464675E+01 -4.207957E+01 -3.608707E+01 -2.838555E+01 - --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659879E+01 1.442884E+02 1.340197E+02 - --- Norms of Delta G(): 6.136185E+01 5.662341E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274274E+03 - --- air = 4.0971779E+03 - --- NaCl(S) = 4.7876974E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673453214E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673453221E+06 - --- subroutine FORCE: Beginning Slope = -9.55707e-07 - --- subroutine FORCE: End Slope = -4.48707e-07 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- 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 = 6 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 2.7822E-11 -3.0215E-05 | Normal calc: diag adjusted from 1.08602e+06 to 1.08602e+06 due to act coeff - --- H2O 9.7178E+01 6.3297E-04 -6.4936E-06 | Normal calc: diag adjusted from 0.0101422 to 0.010259 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Na+ 2.1230E+02 -5.7453E-04 9.8132E-06 | Normal calc: diag adjusted from 0.00770188 to 0.0170805 due to act coeff - --- H2 1.4570E-08 1.3786E-07 -2.8386E+01 | Normal calc: diag adjusted from 2.059e+08 to 2.059e+08 due to act coeff - --- O2 5.2330E-24 0.0000E+00 1.3402E+02 | Skipped: IC = 0 and DG >0: 1.340E+02 - ---------------------------------------------------------------------------------- - --- 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 2.7822E-11 | Normal Major Calc - --- H2O 1 9.7178E+01 9.7179E+01 6.3297E-04 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-19 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-5.7453E-04 | Line Search reduced step size from -0.00057453 to -0.00057453 - --- H2 1 1.4570E-08 1.5243E-07 1.3786E-07 | Normal Major Calc - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 5.7453E-04 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-6.3325E-04 | - --- Cl- c 2.1230E+02 2.1230E+02-5.7453E-04 | - --- OH- c 1.8416E-06 1.8416E-06 2.7822E-11 | - --- OH c 2.9140E-08 3.0486E-07 2.7572E-07 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787697E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902822E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123026E+02 2.123021E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841589E-06 1.841617E-06 -1.088294E+02 -1.088294E+02 - --- OH 2.914029E-08 3.048613E-07 -1.171562E+02 -1.148085E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841589E-06 1.841617E-06 -1.517387E+01 -1.517386E+01 -3.021470E-05 -5.669818E-06 - --- H2O 1 9.717791E+01 9.717854E+01 -1.240033E+02 -1.240033E+02 -6.493608E-06 -1.094950E-06 - --- NaCl 0 1.046595E-19 1.046595E-19 -1.528316E+02 -1.528316E+02 2.168519E+01 2.168519E+01 - --- Na+ 1 2.123026E+02 2.123021E+02 -1.021393E+02 -1.021393E+02 9.813241E-06 1.206781E-06 - --- H2 1 1.457015E-08 1.524307E-07 -4.207957E+01 -3.973183E+01 -2.838555E+01 -2.134235E+01 - --- O2 0 5.232974E-24 5.232974E-24 -8.659879E+01 -8.659879E+01 1.340197E+02 1.246287E+02 - --- Norms of Delta G(): 5.662341E+01 5.237376E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274256E+03 - --- air = 4.0971785E+03 - --- NaCl(S) = 4.7876979E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673453221E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673453254E+06 - --- subroutine FORCE: Beginning Slope = -3.923e-06 - --- subroutine FORCE: End Slope = -2.94365e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 21 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 21, Iterations since last evaluation of optimal basis = 7 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 5.2208E-12 -5.6698E-06 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 1.0673E-04 -1.0950E-06 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-19 0.0000E+00 2.1685E+01 | Skipped: IC = 0 and DG >0: 2.169E+01 - --- Na+ 2.1230E+02 -7.0653E-05 1.2068E-06 | Normal calc: diag adjusted from 0.0077019 to 0.0170805 due to act coeff - --- H2 1.5243E-07 1.0844E-06 -2.1342E+01 | Normal calc: diag adjusted from 1.96811e+07 to 1.96811e+07 due to act coeff - --- O2 5.2330E-24 0.0000E+00 1.2463E+02 | Skipped: IC = 0 and DG >0: 1.246E+02 + --- 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 ---------------------------------------------------------------------------------- --- 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 5.2208E-12 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 1.0673E-04 | Normal Major Calc - --- NaCl 0 1.0466E-19 1.0466E-24-1.0466E-19 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02-7.0653E-05 | Line Search reduced step size from -7.06526e-05 to -7.06526e-05 - --- H2 1 1.5243E-07 1.2368E-06 1.0844E-06 | Normal Major Calc - --- O2 0 5.2330E-24 5.2330E-29-5.2329E-24 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 7.0653E-05 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0890E-04 | - --- Cl- c 2.1230E+02 2.1230E+02-7.0653E-05 | - --- OH- c 1.8416E-06 1.8416E-06 5.2208E-12 | - --- OH c 3.0486E-07 2.4737E-06 2.1688E-06 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123021E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841617E-06 1.841622E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.048613E-07 2.473680E-06 -1.148085E+02 -1.127149E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841617E-06 1.841622E-06 -1.517386E+01 -1.517386E+01 -5.669818E-06 -6.210871E-07 - --- H2O 1 9.717854E+01 9.717865E+01 -1.240033E+02 -1.240033E+02 -1.094950E-06 -1.349767E-07 - --- NaCl 0 1.046595E-19 1.046595E-24 -1.528316E+02 -1.643445E+02 2.168519E+01 1.017226E+01 - --- Na+ 1 2.123021E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 1.206781E-06 2.075330E-07 - --- H2 1 1.524307E-07 1.236840E-06 -3.973183E+01 -3.763823E+01 -2.134235E+01 -1.506153E+01 - --- O2 0 5.232974E-24 5.232974E-29 -8.659879E+01 -9.811171E+01 1.246287E+02 1.047414E+02 - --- Norms of Delta G(): 5.237376E+01 4.339947E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274253E+03 - --- air = 4.0971786E+03 - --- NaCl(S) = 4.7876980E+03 + --- NaCl_electrolyte = 2.4462878E+03 + --- air = 4.0000011E+03 + --- NaCl(S) = 4.7768556E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673453254E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673453440E+06 - --- subroutine FORCE: Beginning Slope = -2.3144e-05 - --- subroutine FORCE: End Slope = -1.63329e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289876E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713358426E+06 --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1859,272 +2092,262 @@ VCS CALCULATION METHOD --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 22, Iterations since last evaluation of optimal basis = 8 (only major species) + Iteration = 22, Iterations since last evaluation of optimal basis = 20 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 5.7190E-13 -6.2109E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 1.3157E-05 -1.3498E-07 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Na+ 2.1230E+02 -1.2150E-05 2.0753E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.2368E-06 6.2096E-06 -1.5062E+01 | Normal calc: diag adjusted from 2.42554e+06 to 2.42554e+06 due to act coeff - --- O2 5.2330E-29 0.0000E+00 1.0474E+02 | Skipped: IC = 0 and DG >0: 1.047E+02 + --- 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 ---------------------------------------------------------------------------------- --- 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 5.7190E-13 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 1.3157E-05 | Normal Major Calc - --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-1.2150E-05 | Normal Major Calc - --- H2 1 1.2368E-06 7.4464E-06 6.2096E-06 | Normal Major Calc - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.2150E-05 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-2.5576E-05 | - --- Cl- c 2.1230E+02 2.1230E+02-1.2150E-05 | - --- OH- c 1.8416E-06 1.8416E-06 5.7190E-13 | - --- OH c 2.4737E-06 1.4893E-05 1.2419E-05 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841622E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 2.473680E-06 1.489282E-05 -1.127149E+02 -1.109197E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841622E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -6.210871E-07 -9.000381E-08 - --- H2O 1 9.717865E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.349767E-07 -2.506104E-08 - --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 - --- Na+ 1 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 2.075330E-07 4.874079E-08 - --- H2 1 1.236840E-06 7.446409E-06 -3.763823E+01 -3.584306E+01 -1.506153E+01 -9.676016E+00 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 1.047414E+02 9.756071E+01 - --- Norms of Delta G(): 4.339947E+01 4.023927E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274253E+03 - --- air = 4.0971787E+03 - --- NaCl(S) = 4.7876980E+03 + --- NaCl_electrolyte = 2.4462877E+03 + --- air = 4.0000011E+03 + --- NaCl(S) = 4.7768557E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673453440E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673454161E+06 - --- subroutine FORCE: Beginning Slope = -9.35256e-05 - --- subroutine FORCE: End Slope = -6.00839e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713358426E+06 --- Increment counter increased, step is accepted: 23 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 23, Iterations since last evaluation of optimal basis = 9 (only major species) + Iteration = 23, Iterations since last evaluation of optimal basis = 21 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 8.2877E-14 -9.0004E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 2.4429E-06 -2.5061E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Na+ 2.1230E+02 -2.8536E-06 4.8741E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 7.4464E-06 2.4017E-05 -9.6760E+00 | Normal calc: diag adjusted from 402879 to 402879 due to act coeff - --- O2 5.2330E-29 0.0000E+00 9.7561E+01 | Skipped: IC = 0 and DG >0: 9.756E+01 + --- 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 ---------------------------------------------------------------------------------- --- 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 8.2877E-14 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 2.4429E-06 | Line Search reduced step size from 2.44286e-06 to 2.44286e-06 - --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-2.8536E-06 | Line Search reduced step size from -2.85359e-06 to -2.85359e-06 - --- H2 1 7.4464E-06 3.1464E-05 2.4017E-05 | Normal Major Calc - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 2.8536E-06 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-5.0477E-05 | - --- Cl- c 2.1230E+02 2.1230E+02-2.8536E-06 | - --- OH- c 1.8416E-06 1.8416E-06 8.2877E-14 | - --- OH c 1.4893E-05 6.2927E-05 4.8034E-05 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 1.489282E-05 6.292720E-05 -1.109197E+02 -1.094786E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -9.000381E-08 8.798590E-08 - --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -2.506104E-08 -1.281052E-08 - --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 - --- Na+ 1 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 4.874079E-08 9.619492E-08 - --- H2 1 7.446409E-06 3.146360E-05 -3.584306E+01 -3.440196E+01 -9.676016E+00 -5.352717E+00 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.756071E+01 9.179631E+01 - --- Norms of Delta G(): 4.023927E+01 3.776835E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274252E+03 - --- air = 4.0971788E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673454161E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673455845E+06 - --- subroutine FORCE: Beginning Slope = -0.000232391 - --- subroutine FORCE: End Slope = -0.000128557 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 24 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 24, Iterations since last evaluation of optimal basis = 10 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 -8.1018E-14 8.7986E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 1.2487E-06 -1.2811E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Na+ 2.1230E+02 -5.6319E-06 9.6195E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 3.1464E-05 5.6139E-05 -5.3527E+00 | Normal calc: diag adjusted from 95348.3 to 95348.3 due to act coeff - --- O2 5.2330E-29 0.0000E+00 9.1796E+01 | Skipped: IC = 0 and DG >0: 9.180E+01 - ---------------------------------------------------------------------------------- - --- 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-06-8.1018E-14 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 1.2487E-06 | Line Search reduced step size from 1.24872e-06 to 1.24872e-06 - --- NaCl 0 1.0466E-24 1.0466E-24 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-5.6319E-06 | Normal Major Calc - --- H2 1 3.1464E-05 8.7602E-05 5.6139E-05 | Normal Major Calc - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 5.6319E-06 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.1353E-04 | - --- Cl- c 2.1230E+02 2.1230E+02-5.6319E-06 | - --- OH- c 1.8416E-06 1.8416E-06-8.1018E-14 | - --- OH c 6.2927E-05 1.7520E-04 1.1228E-04 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 6.292720E-05 1.752044E-04 -1.094786E+02 -1.084547E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 8.798590E-08 2.077673E-07 - --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -1.281052E-08 -2.796517E-08 - --- NaCl 0 1.046595E-24 1.046595E-24 -1.643445E+02 -1.643445E+02 1.017226E+01 1.017226E+01 - --- Na+ 1 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 9.619492E-08 2.163473E-07 - --- H2 1 3.146360E-05 8.760219E-05 -3.440196E+01 -3.337798E+01 -5.352717E+00 -2.280794E+00 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.179631E+01 8.770041E+01 - --- Norms of Delta G(): 3.776835E+01 3.605560E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274251E+03 - --- air = 4.0971789E+03 - --- NaCl(S) = 4.7876980E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673455845E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673457843E+06 - --- subroutine FORCE: Beginning Slope = -0.000300494 - --- subroutine FORCE: End Slope = -0.000128041 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 25 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 25, Iterations since last evaluation of optimal basis = 11 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 -1.9131E-13 2.0777E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 2.7259E-06 -2.7965E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-24 0.0000E+00 1.0172E+01 | Skipped: IC = 0 and DG >0: 1.017E+01 - --- Na+ 2.1230E+02 -1.2666E-05 2.1635E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 8.7602E-05 6.6601E-05 -2.2808E+00 | Normal calc: diag adjusted from 34245.7 to 34245.7 due to act coeff - --- O2 5.2330E-29 0.0000E+00 8.7700E+01 | Skipped: IC = 0 and DG >0: 8.770E+01 - ---------------------------------------------------------------------------------- - --- 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-06-1.9131E-13 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 2.7259E-06 | Line Search reduced step size from 2.72595e-06 to 2.72595e-06 - --- NaCl 0 1.0466E-24 1.0466E-29-1.0466E-24 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02-1.2666E-05 | Line Search reduced step size from -1.26663e-05 to -1.26663e-05 - --- H2 1 8.7602E-05 1.5420E-04 6.6601E-05 | Normal Major Calc - --- O2 0 5.2330E-29 5.2330E-34-5.2329E-29 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.2666E-05 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.3593E-04 | - --- Cl- c 2.1230E+02 2.1230E+02-1.2666E-05 | - --- OH- c 1.8416E-06 1.8416E-06-1.9131E-13 | - --- OH c 1.7520E-04 3.0841E-04 1.3320E-04 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462877E+03 + --- air = 4.0000011E+03 + --- NaCl(S) = 4.7768557E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Increment counter increased, step is accepted: 24 + --- 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 = 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 | + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 1.752044E-04 3.084060E-04 -1.084547E+02 -1.078892E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 2.077673E-07 1.742943E-07 - --- H2O 1 9.717866E+01 9.717866E+01 -1.240033E+02 -1.240033E+02 -2.796517E-08 -4.458235E-08 - --- NaCl 0 1.046595E-24 1.046595E-29 -1.643445E+02 -1.758574E+02 1.017226E+01 -1.340662E+00 - --- Na+ 1 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 2.163473E-07 2.590385E-07 - --- H2 1 8.760219E-05 1.542030E-04 -3.337798E+01 -3.281252E+01 -2.280794E+00 -5.844014E-01 - --- O2 0 5.232974E-29 5.232974E-34 -9.811171E+01 -1.096246E+02 8.770041E+01 7.392563E+01 - --- Norms of Delta G(): 3.605560E+01 3.018592E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274249E+03 - --- air = 4.0971791E+03 - --- NaCl(S) = 4.7876980E+03 + --- NaCl_electrolyte = 2.4462352E+03 + --- air = 4.0000536E+03 + --- NaCl(S) = 4.7768557E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673457843E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458744E+06 - --- subroutine FORCE: Beginning Slope = -0.000151903 - --- subroutine FORCE: End Slope = -3.89216e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713358426E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127717793882E+06 + --- Increment counter increased, step is accepted: 25 + --- 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 = 25, Iterations since last evaluation of optimal basis = 23 (all species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4409695E+03 + --- air = 4.0053075E+03 + --- NaCl(S) = 4.7768616E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127717793882E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127919394421E+06 --- Increment counter increased, step is accepted: 26 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2132,609 +2355,727 @@ VCS CALCULATION METHOD --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 26, Iterations since last evaluation of optimal basis = 12 (only major species) + Iteration = 26, Iterations since last evaluation of optimal basis = 24 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 -1.6049E-13 1.7429E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 4.3457E-06 -4.4582E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Na+ 2.1230E+02 -1.5166E-05 2.5904E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.5420E-04 3.0039E-05 -5.8440E-01 | Normal calc: diag adjusted from 19454.9 to 19454.9 due to act coeff - --- O2 5.2330E-34 0.0000E+00 7.3926E+01 | Skipped: IC = 0 and DG >0: 7.393E+01 + --- 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 ---------------------------------------------------------------------------------- --- 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-06-1.6049E-13 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 4.3457E-06 | Line Search reduced step size from 4.34573e-06 to 4.34573e-06 - --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-1.5166E-05 | Normal Major Calc - --- H2 1 1.5420E-04 1.8424E-04 3.0039E-05 | Normal Major Calc - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.5166E-05 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-6.4423E-05 | - --- Cl- c 2.1230E+02 2.1230E+02-1.5166E-05 | - --- OH- c 1.8416E-06 1.8416E-06-1.6049E-13 | - --- OH c 3.0841E-04 3.6848E-04 6.0078E-05 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123020E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.084060E-04 3.684837E-04 -1.078892E+02 -1.077112E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 1.742943E-07 -3.259137E-08 - --- H2O 1 9.717866E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -4.458235E-08 -3.812229E-08 - --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 - --- Na+ 1 2.123020E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 2.590385E-07 1.227722E-07 - --- H2 1 1.542030E-04 1.842418E-04 -3.281252E+01 -3.263454E+01 -5.844014E-01 -5.046387E-02 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.392563E+01 7.321371E+01 - --- Norms of Delta G(): 3.018592E+01 2.989439E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.4397972E+03 + --- air = 4.0053075E+03 + --- NaCl(S) = 4.7774477E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458744E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+06 - --- subroutine FORCE: Beginning Slope = -1.75547e-05 - --- subroutine FORCE: End Slope = -1.51588e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127919394421E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127919422407E+06 --- Increment counter increased, step is accepted: 27 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 27, Iterations since last evaluation of optimal basis = 13 (only major species) + Iteration = 27, Iterations since last evaluation of optimal basis = 25 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 3.0011E-14 -3.2591E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 3.7160E-06 -3.8122E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Na+ 2.1230E+02 -7.1879E-06 1.2277E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8424E-04 3.0992E-06 -5.0464E-02 | Normal calc: diag adjusted from 16282.9 to 16282.9 due to act coeff - --- O2 5.2330E-34 0.0000E+00 7.3214E+01 | Skipped: IC = 0 and DG >0: 7.321E+01 + --- 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 ---------------------------------------------------------------------------------- --- 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 3.0011E-14 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 3.7160E-06 | Normal Major Calc - --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-7.1879E-06 | Line Search reduced step size from -7.18786e-06 to -7.18786e-06 - --- H2 1 1.8424E-04 1.8734E-04 3.0992E-06 | Normal Major Calc - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 7.1879E-06 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-9.9144E-06 | - --- Cl- c 2.1230E+02 2.1230E+02-7.1879E-06 | - --- OH- c 1.8416E-06 1.8416E-06 3.0011E-14 | - --- OH c 3.6848E-04 3.7468E-04 6.1984E-06 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.684837E-04 3.746821E-04 -1.077112E+02 -1.076945E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -3.259137E-08 -6.604348E-08 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.812229E-08 -1.464930E-08 - --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 1.227722E-07 1.889396E-08 - --- H2 1 1.842418E-04 1.873410E-04 -3.263454E+01 -3.261786E+01 -5.046387E-02 -4.197619E-04 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.321371E+01 7.314699E+01 - --- Norms of Delta G(): 2.989439E+01 2.986715E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.4397972E+03 + --- air = 4.0053075E+03 + --- NaCl(S) = 4.7774477E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -1.56398e-07 - --- subroutine FORCE: End Slope = -1.30111e-09 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127919422407E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127919422407E+06 --- Increment counter increased, step is accepted: 28 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 28, Iterations since last evaluation of optimal basis = 14 (only major species) + Iteration = 28, Iterations since last evaluation of optimal basis = 26 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 6.0814E-14 -6.6043E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 1.4280E-06 -1.4649E-08 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Na+ 2.1230E+02 -1.1062E-06 1.8894E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8734E-04 2.6213E-08 -4.1976E-04 | Normal calc: diag adjusted from 16013.6 to 16013.6 due to act coeff - --- O2 5.2330E-34 0.0000E+00 7.3147E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 + --- 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 ---------------------------------------------------------------------------------- --- 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 6.0814E-14 | Line Search reduced step size from 6.08136e-14 to 6.08136e-14 - --- H2O 1 9.7179E+01 9.7179E+01 1.4280E-06 | Normal Major Calc - --- NaCl 0 1.0466E-29 1.0466E-29 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E+02 2.1230E+02-1.1062E-06 | Normal Major Calc - --- H2 1 1.8734E-04 1.8737E-04 2.6213E-08 | Normal Major Calc - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.1062E-06 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.4804E-06 | - --- Cl- c 2.1230E+02 2.1230E+02-1.1062E-06 | - --- OH- c 1.8416E-06 1.8416E-06 6.0814E-14 | - --- OH c 3.7468E-04 3.7473E-04 5.2426E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Subroutine vcs_dfe called for components and majors using tentative solution - --- Subroutine vcs_deltag called for major noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_dfe for printout only: --- Subroutine vcs_dfe called for components and minors using tentative solution - *** vcs_deltag for printout only: --- Subroutine vcs_deltag called for minor noncomponents + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 - --- OH 3.746821E-04 3.747345E-04 -1.076945E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.151318E+02 -5.151318E+02 - --- H+ 1 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -6.604348E-08 -1.027509E-08 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -1.464930E-08 -2.116096E-09 - --- NaCl 0 1.046595E-29 1.046595E-29 -1.758574E+02 -1.758574E+02 -1.340662E+00 -1.340662E+00 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 1.889396E-08 2.821210E-09 - --- H2 1 1.873410E-04 1.873672E-04 -3.261786E+01 -3.261772E+01 -4.197619E-04 -3.401837E-08 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.314699E+01 7.314643E+01 - --- Norms of Delta G(): 2.986715E+01 2.986692E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.4397972E+03 + --- air = 4.0053075E+03 + --- NaCl(S) = 4.7774477E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -1.1045e-11 - --- subroutine FORCE: End Slope = -7.03417e-15 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127919422407E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2127919422407E+06 --- 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 + --- 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 + --- 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 | + --- 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 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3501045E+03 + --- air = 4.0950002E+03 + --- NaCl(S) = 4.7774477E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127919422407E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2128664718909E+06 + --- 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 + +============================================================================================================== + Iteration = 30, Iterations since last evaluation of optimal basis = 28 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3298252E+03 + --- air = 4.0952662E+03 + --- NaCl(S) = 4.7874544E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128664718909E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673273685E+06 + --- Increment counter increased, step is accepted: 31 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 31, Iterations since last evaluation of optimal basis = 29 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3279150E+03 + --- air = 4.0971159E+03 + --- NaCl(S) = 4.7874846E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673273685E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673454999E+06 + --- Increment counter increased, step is accepted: 32 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 32, Iterations since last evaluation of optimal basis = 30 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274786E+03 + --- air = 4.0971396E+03 + --- NaCl(S) = 4.7876910E+03 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673454999E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458758E+06 + --- Increment counter increased, step is accepted: 33 + --- Normal element abundance check - passed + --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 29, Iterations since last evaluation of optimal basis = 15 (all species) + Iteration = 33, Iterations since last evaluation of optimal basis = 31 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-06 9.4614E-15 -1.0275E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff - --- H2O 9.7179E+01 2.0627E-07 -2.1161E-09 | Normal calc: diag adjusted from 0.0101421 to 0.0102589 due to act coeff - --- NaCl 1.0466E-29 1.4031E-29 -1.3407E+00 | Normal Calc - --- Na+ 2.1230E+02 -1.6517E-07 2.8212E-09 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff - --- H2 1.8737E-04 2.1246E-12 -3.4018E-08 | Normal calc: diag adjusted from 16011.3 to 16011.3 due to act coeff - --- O2 5.2330E-34 0.0000E+00 7.3146E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 + --- 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 ---------------------------------------------------------------------------------- --- 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 9.4614E-15 | Line Search reduced step size from 9.46142e-15 to 9.4614e-15 - --- H2O 1 9.7179E+01 9.7179E+01 2.0627E-07 | Line Search reduced step size from 2.0627e-07 to 2.06268e-07 - --- NaCl 0 1.0466E-29 3.9996E-29 2.9530E-29 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02-1.6517E-07 | Line Search reduced step size from -1.65171e-07 to -1.65171e-07 - --- H2 1 1.8737E-04 1.8737E-04 2.1246E-12 | Line Search reduced step size from 2.12464e-12 to 2.12464e-12 - --- O2 0 5.2330E-34 5.2330E-39-5.2329E-34 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 1.6517E-07 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-2.0627E-07 | - --- Cl- c 2.1230E+02 2.1230E+02-1.6517E-07 | - --- OH- c 1.8416E-06 1.8416E-06 9.4614E-15 | - --- OH c 3.7473E-04 3.7473E-04 4.2493E-12 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- 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 - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 + --- 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 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -1.027509E-08 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -2.116096E-09 -3.147704E-10 - --- NaCl 0 1.046595E-29 3.999640E-29 -1.758574E+02 -1.745168E+02 -1.340662E+00 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 2.821210E-09 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -3.401837E-08 -6.928644E-10 - --- O2 0 5.232974E-34 5.232974E-39 -1.096246E+02 -1.211376E+02 7.314643E+01 6.163350E+01 - --- Norms of Delta G(): 2.986692E+01 2.516177E+01 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.3274350E+03 + --- air = 4.0971779E+03 + --- NaCl(S) = 4.7876936E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -9.02537e-16 - --- subroutine FORCE: End Slope = -1.29857e-16 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 30 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 30, Iterations since last evaluation of optimal basis = 16 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- O2 0 5.2330E-39 5.2330E-44-5.2329E-39 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-38 | - --- Cl- c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- OH- c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-38 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 -1.570513E-09 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- O2 0 5.232974E-39 5.232974E-44 -1.211376E+02 -1.326505E+02 6.163350E+01 5.012058E+01 - --- Norms of Delta G(): 2.516177E+01 2.046164E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -3.22523e-37 - --- subroutine FORCE: End Slope = -2.62277e-37 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 31 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 31, Iterations since last evaluation of optimal basis = 17 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- O2 0 5.2330E-44 5.2330E-49-5.2329E-44 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-43 | - --- Cl- c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- OH- c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-43 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 -1.570513E-09 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- O2 0 5.232974E-44 5.232974E-49 -1.326505E+02 -1.441634E+02 5.012058E+01 3.860765E+01 - --- Norms of Delta G(): 2.046164E+01 1.576151E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -2.62277e-42 - --- subroutine FORCE: End Slope = -2.02031e-42 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 32 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 32, Iterations since last evaluation of optimal basis = 18 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- O2 0 5.2330E-49 5.2330E-54-5.2329E-49 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-48 | - --- Cl- c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- OH- c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-48 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 -1.570513E-09 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- O2 0 5.232974E-49 5.232974E-54 -1.441634E+02 -1.556763E+02 3.860765E+01 2.709473E+01 - --- Norms of Delta G(): 1.576151E+01 1.106138E+01 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -2.02031e-47 - --- subroutine FORCE: End Slope = -1.41785e-47 - --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 33 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 33, Iterations since last evaluation of optimal basis = 19 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- H+ 1 1.8416E-06 1.8416E-06 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- O2 0 5.2330E-54 5.2330E-59-5.2329E-54 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | - --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-53 | - --- Cl- c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- OH- c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-53 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 -1.570513E-09 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- O2 0 5.232974E-54 5.232974E-59 -1.556763E+02 -1.671893E+02 2.709473E+01 1.558180E+01 - --- Norms of Delta G(): 1.106138E+01 6.361244E+00 - --- Phase_Name Moles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -1.41785e-52 - --- subroutine FORCE: End Slope = -8.15383e-53 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458758E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458836E+06 --- Increment counter increased, step is accepted: 34 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 34, Iterations since last evaluation of optimal basis = 20 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: + Iteration = 34, Iterations since last evaluation of optimal basis = 32 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- O2 0 5.2330E-59 5.2330E-64-5.2329E-59 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-58 | - --- Cl- c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- OH- c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0932E-58 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): + --- Summary of the Update (only major species): --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 + --- 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 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -1.570513E-09 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- O2 0 5.232974E-59 5.232974E-64 -1.671893E+02 -1.787022E+02 1.558180E+01 4.068877E+00 - --- Norms of Delta G(): 6.361244E+00 1.661112E+00 + --- 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) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+03 - --- air = 4.0971792E+03 - --- NaCl(S) = 4.7876981E+03 + --- NaCl_electrolyte = 2.3274259E+03 + --- air = 4.0971784E+03 + --- NaCl(S) = 4.7876979E+03 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458836E+06 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -8.15383e-58 - --- subroutine FORCE: End Slope = -2.12921e-58 - --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 35 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: O2 failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 35, Iterations since last evaluation of optimal basis = 21 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: + Iteration = 35, Iterations since last evaluation of optimal basis = 33 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 0.0000E+00 | Normal Major Calc - --- H2O 1 9.7179E+01 9.7179E+01 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-29 3.9996E-29 0.0000E+00 | minor species alternative calc - --- Na+ 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-04 1.8737E-04 0.0000E+00 | Normal Major Calc - --- O2 0 5.2330E-64 8.9466E-66-5.1435E-64 | minor species alternative calc - --- NaCl(S) c 4.7877E+03 4.7877E+03 0.0000E+00 | + --- 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 | - --- H2O(L) c 1.9028E+03 1.9028E+03-1.0287E-63 | - --- Cl- c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- OH- c 1.8416E-06 1.8416E-06 0.0000E+00 | - --- OH c 3.7473E-04 3.7473E-04 2.0574E-63 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors using tentative solution + --- 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 + --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): + --- Summary of the Update (only major species): --- Species Status Initial_Moles Final_Moles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 - --- 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 + --- 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 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 -1.570513E-09 -1.570513E-09 - --- H2O 1 9.717867E+01 9.717867E+01 -1.240033E+02 -1.240033E+02 -3.147704E-10 -3.147704E-10 - --- NaCl 0 3.999640E-29 3.999640E-29 -1.745168E+02 -1.745168E+02 -5.033485E-11 -5.033485E-11 - --- Na+ 1 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 3.931007E-10 3.931007E-10 - --- H2 1 1.873672E-04 1.873672E-04 -3.261772E+01 -3.261772E+01 -6.928644E-10 -6.928644E-10 - --- O2 0 5.232974E-64 8.946596E-66 -1.787022E+02 -1.827711E+02 4.068877E+00 0.000000E+00 - --- Norms of Delta G(): 1.661112E+00 7.306063E-10 + --- 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) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274250E+03 + --- air = 4.0971792E+03 + --- NaCl(S) = 4.7876980E+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: 36 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 36, Iterations since last evaluation of optimal basis = 34 (only major species) + ---------------------------------------------------------------------------------- + --- 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 + --- 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) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+03 @@ -2743,17 +3084,221 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 - --- subroutine FORCE: Beginning Slope = -2.09283e-63 - --- subroutine FORCE: End Slope = 0 + --- 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 + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + 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 + ---------------------------------------------------------------------------------- + --- 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 | + --- 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 --- subroutine FORCE produced no adjustments, s2 < 0 - --- Increment counter increased, step is accepted: 36 + ------------------------------------------------------------------------------------------------------- + --- 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) + --- -------------------------------------------------- + --- 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: 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 @@ -2774,33 +3319,33 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 + 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 - Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 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 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 MolNum + 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 9.7619345E-33 -1.7452E+02 MolNum - O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum + NaCl 3.9996395E-29 9.7619344E-33 -1.7452E+02 MolNum + O2 8.9465918E-66 2.1835979E-69 -1.8277E+02 MolNum -------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | - | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | - NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn | + | 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 | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 | - 8 H2O | 97.2 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -3.15e-10 | - 9 NaCl | 4e-29 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | -5.03e-11 | - 10 Na+ | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 | - 11 H2 | 0.000187 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -6.93e-10 | - 12 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | + 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 | ------------------------------------------------------------------------------------------------------------------- @@ -2812,8 +3357,8 @@ VCS CALCULATION METHOD PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 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 | -1.04327434124E+05 | - 2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676806E+05 | + 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 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -2840,32 +3385,32 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) ------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | + 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 | - Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) 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 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) + 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 8.9465959E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + O2 8.9465918E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) - vcs_basopt: 3 NA - vcs_TP: 36 NA + vcs_basopt: 2 NA + vcs_TP: 40 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) - vcs_basopt: 3 3 NA - vcs_TP: 1 36 NA - vcs_inest: 0 NA + vcs_basopt: 2 2 NA + vcs_TP: 1 40 NA + vcs_inest: 1 NA vcs_TotalTime: NA Results from vcs: diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index ac8785558..2b653c11b 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -73,26 +73,26 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 Phase IDs of species species phaseID phaseName Initial_Estimated_Moles Species_Type - H2O(L) 0 NaCl_electrolyte 2 Mol_Num - Cl- 0 NaCl_electrolyte 0 Mol_Num - H+ 0 NaCl_electrolyte 0 Mol_Num - Na+ 0 NaCl_electrolyte 0 Mol_Num - OH- 0 NaCl_electrolyte 0 Mol_Num - O2 1 air 0 Mol_Num - H2 1 air 0 Mol_Num - CO2 1 air 0 Mol_Num - H2O 1 air 0 Mol_Num - NaCl 1 air 0 Mol_Num - N2 1 air 4 Mol_Num - OH 1 air 0 Mol_Num - NaCl(S) 2 NaCl(S) 5 Mol_Num + H2O(L) 0 NaCl_electrolyte N/A Mol_Num + Cl- 0 NaCl_electrolyte N/A Mol_Num + H+ 0 NaCl_electrolyte N/A Mol_Num + Na+ 0 NaCl_electrolyte N/A Mol_Num + OH- 0 NaCl_electrolyte N/A Mol_Num + O2 1 air N/A Mol_Num + H2 1 air N/A Mol_Num + CO2 1 air N/A Mol_Num + H2O 1 air N/A Mol_Num + NaCl 1 air N/A Mol_Num + N2 1 air N/A Mol_Num + OH 1 air N/A Mol_Num + NaCl(S) 2 NaCl(S) N/A Mol_Num -------------------------------------------------------------------------------- Information about phases PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles -NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00 - air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00 - NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00 +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 @@ -154,25 +154,25 @@ VCS CALCULATION METHOD Si 0.000000000000E+00 0.000000000000E+00 0 Ca 0.000000000000E+00 0.000000000000E+00 0 - USER ESTIMATE OF EQUILIBRIUM + MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM Stan. Chem. Pot. in J/kmol SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type O H C N Na Cl cn Fe E Si Ca SI(I) - NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num + 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 2.00000E+03 Mol_Num - H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num - Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num - OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num + 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 CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num - H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num - H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num - NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num - Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num - O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num - OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num + 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 + 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(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 @@ -190,33 +190,33 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 + 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 - Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 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 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 MolNum + 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 9.7619345E-33 -1.7452E+02 MolNum - O2 8.9465959E-66 2.1835989E-69 -1.8277E+02 MolNum + NaCl 3.9996395E-29 9.7619344E-33 -1.7452E+02 MolNum + O2 8.9465918E-66 2.1835979E-69 -1.8277E+02 MolNum -------------------------------------------------------------------------------- ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | - | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | - NonComponent | Moles | 4.79e+03 4e+03 1.9e+03 212 1.84e-06 0.000375 0 | DG/RT Rxn | + | 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 | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 | - 8 H2O | 97.2 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -3.15e-10 | - 9 NaCl | 4e-29 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | -5.03e-11 | - 10 Na+ | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 | - 11 H2 | 0.000187 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -6.93e-10 | - 12 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | + 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 | ------------------------------------------------------------------------------------------------------------------- @@ -228,8 +228,8 @@ VCS CALCULATION METHOD PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 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 | -1.04327434124E+05 | - 2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676806E+05 | + 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 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -256,32 +256,32 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) ------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | + 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 | - Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) 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 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) + 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 8.9465959E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + O2 8.9465918E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) - vcs_basopt: 3 NA - vcs_TP: 36 NA + vcs_basopt: 2 NA + vcs_TP: 40 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) - vcs_basopt: 3 3 NA - vcs_TP: 1 36 NA - vcs_inest: 0 NA + vcs_basopt: 2 2 NA + vcs_TP: 1 40 NA + vcs_inest: 1 NA vcs_TotalTime: NA Results from vcs: diff --git a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv index 1e95242c3..5db99394c 100644 --- a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv +++ b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv @@ -2,8 +2,8 @@ Temperature = 298.15 kelvin Pressure = 1.0132e+05 Pascal Total Volume = 100.41 m**3 -Number Basis optimizations = 3 -Number VCS iterations = 36 +Number Basis optimizations = 2 +Number VCS iterations = 40 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