From aee97e5f8b063bc409b762bdb299f234ec92707d Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Mon, 14 Apr 2008 17:27:37 +0000 Subject: [PATCH] Changed the text output from the equilibrium solver. --- .../VCSnonideal/NaCl_equil/good_dout.txt | 1276 +++++++++-------- .../VCSnonideal/NaCl_equil/good_out.txt | 58 +- 2 files changed, 685 insertions(+), 649 deletions(-) diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 4f40ae571..4929bbefa 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -145,20 +145,20 @@ Chemical Potentials: (J/kmol) --- Formula Matrix used in BASOPT calculation --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C Fe Si N Na Cl E cn_N Ca - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- Cl- | 0 0 0 0 0 0 0 1 1 -1 0 - --- H+ | 0 1 0 0 0 0 0 0 -1 1 0 - --- Na+ | 0 0 0 0 0 0 1 0 -1 1 0 - --- OH- | 1 1 0 0 0 0 0 0 1 -1 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 0 0 1 1 0 0 0 - --- N2 | 0 0 0 0 0 2 0 0 0 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- NaCl(S) | 0 0 0 0 0 0 1 1 0 0 0 + --- Species | O H C Fe Si N Na Cl E cn_NaCl_ Ca + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- Cl- | 0 0 0 0 0 0 0 1 1 -1 0 + --- H+ | 0 1 0 0 0 0 0 0 -1 1 0 + --- Na+ | 0 0 0 0 0 0 1 0 -1 1 0 + --- OH- | 1 1 0 0 0 0 0 0 1 -1 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 0 0 1 1 0 0 0 + --- N2 | 0 0 0 0 0 2 0 0 0 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- NaCl(S) | 0 0 0 0 0 0 1 1 0 0 0 --- NaCl(S) ( 5) replaces H2O(L) ( 2) as component 0 --- N2 ( 4) replaces Cl- ( 0) as component 1 @@ -208,39 +208,39 @@ VCS CALCULATION METHOD SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type O H C N Na Cl cn Fe E Si Ca SI(I) - 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 + NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 5.00000E+03 Mol_Num + N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num + H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 2.00000E+03 Mol_Num + H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 0.00000E+00 Mol_Num + Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 0.00000E+00 Mol_Num + OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 0.00000E+00 Mol_Num + CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num + H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 0.00000E+00 Mol_Num + H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 0.00000E+00 Mol_Num + NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 0.00000E+00 Mol_Num + Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 0.00000E+00 Mol_Num + O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 0.00000E+00 Mol_Num + OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 0.00000E+00 Mol_Num --- Subroutine vcs_dfe called for all species ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components --- Formula Matrix used in BASOPT calculation --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_N Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca + --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 --- NaCl(S) ( 5e+03) remains as component 0 --- N2 ( 4e+03) remains as component 1 @@ -314,9 +314,10 @@ VCS CALCULATION METHOD --- air = 4.0000000E+03 --- NaCl(S) = 5.0000000E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121958E+06 - --- subroutine FORCE: End Slope = 6.02415e-05 + --- 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 @@ -326,38 +327,38 @@ VCS CALCULATION METHOD --- Formula Matrix used in BASOPT calculation --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_N Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + --- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca + --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 + --- N2 | 0 0 0 2 0 0 0 0 0 0 0 + --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 + --- O2 | 2 0 0 0 0 0 0 0 0 0 0 + --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 + --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 + --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 + --- H2 | 0 2 0 0 0 0 0 0 0 0 0 + --- H2O | 1 2 0 0 0 0 0 0 0 0 0 + --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 + --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 + --- OH | 1 1 0 0 0 0 0 0 0 0 0 + --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 --- NaCl(S) ( 5e+03) remains as component 0 --- N2 ( 4e+03) remains as component 1 --- H2O(L) ( 2e+03) remains as component 2 - --- H+ ( 1.1e-06) replaces O2 ( 5.5e-07) as component 3 - --- Na+ ( 1.1e-06) replaces O2 ( 5.5e-07) as component 4 - --- H2 ( 1.1e-06) replaces O2 ( 5.5e-07) as component 5 + --- 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 --- CO2 ( 0) remains as component 6 --- Total number of components found = 7 (ne = 11) --- Components: 0 1 2 3 4 5 6 --- Components Moles: 5e+03 4e+03 2e+03 1.1e-06 1.1e-06 1.1e-06 0 - --- NonComponent| Moles | NaCl(S) N2 H2O(L) H+ Na+ H2 CO2 - --- 7 O2 | 5.5e-07| -0.00 -0.00 -2.00 -0.00 0.00 2.00 -0.00 - --- 8 H2O | 1.1e-06| -0.00 -0.00 -1.00 -0.00 0.00 0.00 -0.00 - --- 9 NaCl | 1.1e-06| -1.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 - --- 10 Cl- | 1.1e-06| -1.00 -0.00 0.00 -0.00 1.00 0.00 -0.00 - --- 11 OH | 0| -0.00 -0.00 -1.00 -0.00 0.00 0.50 -0.00 - --- 12 OH- | 1.1e-06| -0.00 -0.00 -1.00 1.00 0.00 0.00 -0.00 + --- 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 ----------------------------------------------------------------------------- --- Minor species changed to major: H2O --- Minor species changed to major: NaCl @@ -370,28 +371,28 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-07 -5.5000E-07 1.2459E+02 | Delta damped from -2.2841e-05 to -5.5e-07 due to component 5 ( H2) going neg + --- 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 - --- OH- 1.1000E-06 1.3078E-06 -2.3777E+00 | Normal calc: diag adjusted from 1.81818e+06 to 1.81805e+06 due to act coeff + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-07 5.5000E-08-4.9500E-07 | initial nonpos moles= 0.000E+00 + --- 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 - --- OH- 1 1.1000E-06 2.4078E-06 1.3078E-06 | Normal Major Calc + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 2.0000E+03 2.0000E+03-2.0734E-05 | - --- H+ c 1.1000E-06 2.4078E-06 1.3078E-06 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -406,16 +407,16 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- H+ 1.100000E-06 2.407825E-06 -1.730486E+01 -1.652212E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-07 5.500000E-08 -4.738107E+01 -4.968365E+01 1.245870E+02 1.176792E+02 + --- 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 - --- OH- 1 1.100000E-06 2.407825E-06 -1.087883E+02 -1.080056E+02 -2.377690E+00 -8.122202E-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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -423,18 +424,19 @@ VCS CALCULATION METHOD --- air = 4.0000000E+03 --- NaCl(S) = 5.0000000E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121958E+06 - --- subroutine FORCE: End Slope = -0.00110613 + --- 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 produced no adjustments (al = 6.67571) + --- subroutine FORCE: End Slope = -0.00110613 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 2 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 --- Noncomponent turned from major to minor: H2O --- Noncomponent turned from major to minor: OH - --- Equilibrium check for major species: O2 failed + --- Noncomponent turned from minor to major: O2 + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species) @@ -442,26 +444,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-08 -5.5000E-08 1.1768E+02 | Delta damped from -2.15745e-06 to -5.5e-08 due to component 5 ( H2) going neg + --- 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 - --- OH- 2.4078E-06 9.7789E-07 -8.1222E-01 | Normal calc: diag adjusted from 830625 to 830586 due to act coeff + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-08 5.5000E-09-4.9500E-08 | initial nonpos moles= 0.000E+00 + --- 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 - --- OH- 1 2.4078E-06 3.3857E-06 9.7789E-07 | Normal Major Calc + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 2.0000E+03 2.0000E+03-8.7889E-07 | - --- H+ c 2.4078E-06 3.3857E-06 9.7789E-07 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -478,16 +480,16 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+03 5.000000E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- H+ 2.407825E-06 3.385713E-06 -1.652212E+01 -1.618412E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-08 5.500000E-09 -4.968365E+01 -5.198624E+01 1.176792E+02 1.107715E+02 + --- 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 - --- OH- 1 2.407825E-06 3.385713E-06 -1.080056E+02 -1.076676E+02 -8.122202E-01 -1.362250E-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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -495,14 +497,15 @@ VCS CALCULATION METHOD --- air = 4.0000000E+03 --- NaCl(S) = 4.9999996E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121959E+06 - --- subroutine FORCE: End Slope = -0.00952216 + --- 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 produced no adjustments (al = 5.68542) + --- subroutine FORCE: End Slope = -0.00952216 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species) @@ -510,25 +513,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 + --- 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 - --- OH- 3.3857E-06 2.3061E-07 -1.3623E-01 | Normal calc: diag adjusted from 590718 to 590708 due to act coeff + --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-09 5.5000E-09 0.0000E+00 | minor species not considered + --- 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 - --- OH- 1 3.3857E-06 3.6163E-06 2.3061E-07 | Normal Major Calc + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 2.0000E+03 2.0000E+03-2.3061E-07 | - --- H+ c 3.3857E-06 3.6163E-06 2.3061E-07 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -545,16 +548,16 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+03 4.999995E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304522E+01 --- H2O(L) 2.000000E+03 2.000000E+03 -1.237155E+02 -1.237155E+02 - --- H+ 3.385713E-06 3.616326E-06 -1.618412E+01 -1.612857E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-09 5.500000E-09 -5.198624E+01 -5.198624E+01 1.107715E+02 1.107715E+02 + --- 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 - --- OH- 1 3.385713E-06 3.616326E-06 -1.076676E+02 -1.076121E+02 -1.362250E-01 -2.516515E-02 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -562,14 +565,15 @@ VCS CALCULATION METHOD --- air = 4.0000000E+03 --- NaCl(S) = 4.9999946E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121960E+06 - --- subroutine FORCE: End Slope = -0.107818 + --- 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 produced no adjustments (al = 5.01586) + --- subroutine FORCE: End Slope = -0.107818 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -579,25 +583,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 + --- 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 - --- OH- 3.6163E-06 4.5503E-08 -2.5165E-02 | Normal calc: diag adjusted from 553047 to 553045 due to act coeff + --- O2 5.5000E-09 0.0000E+00 1.1077E+02 | Skipped: IC = 0 and DG >0: 1.108E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-09 5.5000E-14-5.4999E-09 | minor species alternative calc + --- 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 - --- OH- 1 3.6163E-06 3.6618E-06 4.5503E-08 | Normal Major 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 2.0000E+03 2.0000E+03-2.1302E-03 | - --- H+ c 3.6163E-06 3.6618E-06 4.5503E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -613,16 +617,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.999995E+03 4.999937E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304522E+01 -2.304523E+01 --- H2O(L) 2.000000E+03 1.999998E+03 -1.237155E+02 -1.237156E+02 - --- H+ 3.616326E-06 3.661374E-06 -1.612857E+01 -1.614793E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-09 5.500000E-11 -5.198624E+01 -5.659141E+01 1.107715E+02 9.695610E+01 + --- 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 - --- OH- 1 3.616326E-06 3.661374E-06 -1.076121E+02 -1.076322E+02 -2.516515E-02 -6.453982E-02 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -630,16 +634,17 @@ VCS CALCULATION METHOD --- air = 4.0000021E+03 --- NaCl(S) = 4.9999368E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2121970E+06 - --- subroutine FORCE: End Slope = -0.97405 + --- 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 produced no adjustments (al = 4.36628) + --- subroutine FORCE: End Slope = -0.97405 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Noncomponent turned from minor to major: O2 - --- Equilibrium check for major species: O2 failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species) @@ -647,26 +652,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-11 -5.5000E-11 9.6956E+01 | Delta damped from -5.5e-11 to -5.5e-11 due to O2 going negative + --- 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 - --- OH- 3.6614E-06 1.1815E-07 -6.4540E-02 | Normal calc: diag adjusted from 546243 to 546242 due to act coeff + --- 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 - --- Major species changed to minor: O2 - --- O2 0 5.5000E-11 5.5000E-12-4.9500E-11 | initial nonpos moles= 0.000E+00 + --- 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 - --- OH- 1 3.6614E-06 3.7795E-06 1.1815E-07 | Normal Major Calc + --- 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 | - --- H+ c 3.6614E-06 3.7795E-06 1.1815E-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 | @@ -683,16 +688,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.999937E+03 4.999405E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 --- H2O(L) 1.999998E+03 1.999998E+03 -1.237156E+02 -1.237161E+02 - --- H+ 3.661374E-06 3.779527E-06 -1.614793E+01 -1.619248E+01 + --- 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 - --- O2 0 5.500000E-11 5.500000E-12 -5.659141E+01 -5.889399E+01 9.695610E+01 9.004937E+01 + --- 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 - --- OH- 1 3.661374E-06 3.779527E-06 -1.076322E+02 -1.076830E+02 -6.453982E-02 -1.593782E-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) --- -------------------------------------------------- @@ -700,14 +705,15 @@ VCS CALCULATION METHOD --- air = 4.0000021E+03 --- NaCl(S) = 4.9994049E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2122042E+06 - --- subroutine FORCE: End Slope = -6.45437 + --- 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 produced no adjustments (al = 3.80765) + --- 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: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species) @@ -715,25 +721,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-12 0.0000E+00 9.0049E+01 | Skipped: IC = 0 and DG >0: 9.005E+01 + --- 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 - --- OH- 3.7795E-06 3.0119E-07 -1.5938E-01 | Normal calc: diag adjusted from 529167 to 529167 due to act coeff + --- 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 - --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered + --- 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 - --- OH- 1 3.7795E-06 4.0807E-06 3.0119E-07 | Normal Major Calc + --- 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 | - --- H+ c 3.7795E-06 4.0807E-06 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 | @@ -750,16 +756,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.999405E+03 4.995590E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 --- H2O(L) 1.999998E+03 1.999998E+03 -1.237161E+02 -1.237196E+02 - --- H+ 3.779527E-06 4.080714E-06 -1.619248E+01 -1.622522E+01 + --- 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 - --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.004937E+01 9.005642E+01 + --- 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 - --- OH- 1 3.779527E-06 4.080714E-06 -1.076830E+02 -1.077585E+02 -1.593782E-01 -2.641046E-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) --- -------------------------------------------------- @@ -767,14 +773,15 @@ VCS CALCULATION METHOD --- air = 4.0000021E+03 --- NaCl(S) = 4.9955897E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2122412E+06 - --- subroutine FORCE: End Slope = -32.0967 + --- 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 produced no adjustments (al = 3.26032) + --- 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: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species) @@ -782,25 +789,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-12 0.0000E+00 9.0056E+01 | Skipped: IC = 0 and DG >0: 9.006E+01 + --- 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 - --- OH- 4.0807E-06 5.3887E-07 -2.6410E-01 | Normal calc: diag adjusted from 490110 to 490110 due to act coeff + --- 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 - --- O2 0 5.5000E-12 5.5000E-12 0.0000E+00 | minor species not considered + --- 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 - --- OH- 1 4.0807E-06 4.6196E-06 5.3887E-07 | Normal Major Calc + --- 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 | - --- H+ c 4.0807E-06 4.6196E-06 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 | @@ -817,16 +824,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.995590E+03 4.975317E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304523E+01 --- H2O(L) 1.999998E+03 1.999998E+03 -1.237196E+02 -1.237383E+02 - --- H+ 4.080714E-06 4.619582E-06 -1.622522E+01 -1.607646E+01 + --- 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 - --- O2 0 5.500000E-12 5.500000E-12 -5.889399E+01 -5.889399E+01 9.005642E+01 9.009390E+01 + --- 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 - --- OH- 1 4.080714E-06 4.619582E-06 -1.077585E+02 -1.078223E+02 -2.641046E-01 -1.604040E-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) --- -------------------------------------------------- @@ -834,14 +841,15 @@ VCS CALCULATION METHOD --- air = 4.0000021E+03 --- NaCl(S) = 4.9753167E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2123709E+06 - --- subroutine FORCE: End Slope = -106.278 + --- 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 produced no adjustments (al = 2.65341) + --- 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: Cl- failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -851,25 +859,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-12 0.0000E+00 9.0094E+01 | Skipped: IC = 0 and DG >0: 9.009E+01 + --- 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 - --- OH- 4.6196E-06 3.7050E-07 -1.6040E-01 | Normal calc: diag adjusted from 432940 to 432940 due to act coeff + --- O2 5.5000E-12 0.0000E+00 9.0094E+01 | Skipped: IC = 0 and DG >0: 9.009E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-12 5.5000E-17-5.4999E-12 | minor species alternative calc + --- 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 - --- OH- 1 4.6196E-06 4.9901E-06 3.7050E-07 | Normal Major 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 2.0000E+03 1.9998E+03-2.1091E-01 | - --- H+ c 4.6196E-06 4.9901E-06 3.7050E-07 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -885,16 +893,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.975317E+03 4.907475E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304523E+01 -2.304528E+01 --- H2O(L) 1.999998E+03 1.999789E+03 -1.237383E+02 -1.238097E+02 - --- H+ 4.619582E-06 4.986380E-06 -1.607646E+01 -1.546622E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.500000E-12 5.499997E-14 -5.889399E+01 -6.349922E+01 9.009390E+01 7.642096E+01 + --- 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 - --- OH- 1 4.619582E-06 4.986380E-06 -1.078223E+02 -1.078832E+02 -1.604040E-01 4.602517E-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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -902,16 +910,17 @@ VCS CALCULATION METHOD --- air = 4.0002109E+03 --- NaCl(S) = 4.9074747E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2126197E+06 - --- subroutine FORCE: End Slope = -172.826 + --- 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 produced no adjustments (al = 1.93362) + --- subroutine FORCE: End Slope = -172.826 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Noncomponent turned from minor to major: O2 - --- Equilibrium check for major species: O2 failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 9, Iterations since last evaluation of optimal basis = 8 (only major species) @@ -919,26 +928,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-14 -5.5000E-14 7.6421E+01 | Delta damped from -5.5e-14 to -5.5e-14 due to O2 going negative + --- 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 - --- OH- 4.9864E-06 -1.1475E-06 4.6025E-01 | Normal calc: diag adjusted from 401093 to 401093 due to act coeff + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.5000E-14 5.5000E-15-4.9500E-14 | initial nonpos moles= 0.000E+00 + --- 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 - --- OH- 1 4.9864E-06 3.9767E-06-1.0097E-06 | Line Search reduced step size from -1.1475e-06 to -1.00971e-06 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9998E+03 1.9998E+03 1.0097E-06 | - --- H+ c 4.9864E-06 3.9767E-06-1.0097E-06 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -955,16 +964,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.907475E+03 4.808173E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 --- H2O(L) 1.999789E+03 1.999789E+03 -1.238097E+02 -1.239491E+02 - --- H+ 4.986380E-06 3.976668E-06 -1.546622E+01 -1.475736E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.499997E-14 5.499997E-15 -6.349922E+01 -6.580180E+01 7.642096E+01 6.979205E+01 + --- 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 - --- OH- 1 4.986380E-06 3.976668E-06 -1.078832E+02 -1.081206E+02 4.602517E-01 1.071128E+00 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -972,14 +981,15 @@ VCS CALCULATION METHOD --- air = 4.0002109E+03 --- NaCl(S) = 4.8081726E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2127647E+06 - --- subroutine FORCE: End Slope = -51.8409 + --- 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 produced no adjustments (al = 1.26024) + --- subroutine FORCE: End Slope = -51.8409 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 10 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 10, Iterations since last evaluation of optimal basis = 9 (only major species) @@ -987,25 +997,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-15 0.0000E+00 6.9792E+01 | Skipped: IC = 0 and DG >0: 6.979E+01 + --- 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 - --- OH- 3.9767E-06 -2.1298E-06 1.0711E+00 | Normal calc: diag adjusted from 502934 to 502934 due to act coeff + --- O2 5.5000E-15 0.0000E+00 6.9792E+01 | Skipped: IC = 0 and DG >0: 6.979E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered + --- 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 - --- OH- 1 3.9767E-06 2.4894E-06-1.4873E-06 | Line Search reduced step size from -2.12976e-06 to -1.48726e-06 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9998E+03 1.9998E+03 1.4873E-06 | - --- H+ c 3.9767E-06 2.4894E-06-1.4873E-06 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -1022,16 +1032,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.808173E+03 4.777769E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 --- H2O(L) 1.999789E+03 1.999789E+03 -1.239491E+02 -1.240016E+02 - --- H+ 3.976668E-06 2.489413E-06 -1.475736E+01 -1.493082E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.979205E+01 6.989707E+01 + --- 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 - --- OH- 1 3.976668E-06 2.489413E-06 -1.081206E+02 -1.085781E+02 1.071128E+00 4.927489E-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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1039,14 +1049,15 @@ VCS CALCULATION METHOD --- air = 4.0002109E+03 --- NaCl(S) = 4.7777690E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2127728E+06 - --- subroutine FORCE: End Slope = -0.44002 + --- 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 produced no adjustments (al = 1.02851) + --- subroutine FORCE: End Slope = -0.44002 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 11, Iterations since last evaluation of optimal basis = 10 (only major species) @@ -1054,25 +1065,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-15 0.0000E+00 6.9897E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 + --- 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 - --- OH- 2.4894E-06 -6.1333E-07 4.9275E-01 | Normal calc: diag adjusted from 803402 to 803402 due to act coeff + --- O2 5.5000E-15 0.0000E+00 6.9897E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-15 5.5000E-15 0.0000E+00 | minor species not considered + --- 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 - --- OH- 1 2.4894E-06 1.9552E-06-5.3422E-07 | Line Search reduced step size from -6.13328e-07 to -5.34216e-07 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9998E+03 1.9998E+03 5.3422E-07 | - --- H+ c 2.4894E-06 1.9552E-06-5.3422E-07 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -1089,16 +1100,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.777769E+03 4.776880E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.304528E+01 --- H2O(L) 1.999789E+03 1.999789E+03 -1.240016E+02 -1.240033E+02 - --- H+ 2.489413E-06 1.955196E-06 -1.493082E+01 -1.516372E+01 + --- 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 --- CO2 0.000000E+00 0.000000E+00 -5.151078E+02 -5.151078E+02 - --- O2 0 5.499997E-15 5.499997E-15 -6.580180E+01 -6.580180E+01 6.989707E+01 6.990029E+01 + --- 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 - --- OH- 1 2.489413E-06 1.955196E-06 -1.085781E+02 -1.088193E+02 4.927489E-01 2.027151E-02 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1106,14 +1117,15 @@ VCS CALCULATION METHOD --- air = 4.0002109E+03 --- NaCl(S) = 4.7768797E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2127728E+06 - --- subroutine FORCE: End Slope = -8.58329e-06 + --- 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 produced no adjustments (al = 1.00067) + --- subroutine FORCE: End Slope = -8.58329e-06 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -1123,25 +1135,25 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.5000E-15 0.0000E+00 6.9900E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 + --- 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 - --- OH- 1.9552E-06 -1.9817E-08 2.0272E-02 | Normal calc: diag adjusted from 1.02292e+06 to 1.02292e+06 due to act coeff + --- O2 5.5000E-15 0.0000E+00 6.9900E+01 | Skipped: IC = 0 and DG >0: 6.990E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.5000E-15 5.5000E-20-5.4999E-15 | minor species alternative calc + --- 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 - --- OH- 1 1.9552E-06 1.9355E-06-1.9717E-08 | Line Search reduced step size from -1.98174e-08 to -1.97168e-08 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9998E+03 1.9789E+03-2.0882E+01 | - --- H+ c 1.9552E-06 1.9355E-06-1.9717E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -1157,16 +1169,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776880E+03 4.776879E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.304528E+01 -2.305043E+01 --- H2O(L) 1.999789E+03 1.979105E+03 -1.240033E+02 -1.240075E+02 - --- H+ 1.955196E-06 1.935667E-06 -1.516372E+01 -1.514068E+01 + --- 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 - --- O2 0 5.499997E-15 5.232974E-17 -6.580180E+01 -7.046190E+01 6.990029E+01 5.602803E+01 + --- 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 - --- OH- 1 1.955196E-06 1.935667E-06 -1.088193E+02 -1.088179E+02 2.027151E-02 4.891813E-02 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1174,18 +1186,19 @@ VCS CALCULATION METHOD --- air = 4.0208946E+03 --- NaCl(S) = 4.7768791E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128238E+06 - --- subroutine FORCE: End Slope = -31.3155 + --- 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 produced no adjustments (al = 1.32951) + --- subroutine FORCE: End Slope = -31.3155 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: O2 --- Noncomponent turned from minor to major: H2O --- Noncomponent turned from minor to major: OH - --- Equilibrium check for major species: O2 failed + --- 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) @@ -1193,26 +1206,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-17 -5.2330E-17 5.6028E+01 | Delta damped from -5.50002e-17 to -5.23297e-17 due to O2 going negative + --- 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 - --- OH- 1.9357E-06 -4.7345E-08 4.8918E-02 | Normal calc: diag adjusted from 1.03324e+06 to 1.03324e+06 due to act coeff + --- 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 - --- Major species changed to minor: O2 - --- O2 0 5.2330E-17 5.2330E-18-4.7097E-17 | initial nonpos moles= 0.000E+00 + --- 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 - --- OH- 1 1.9357E-06 1.8889E-06-4.6763E-08 | Line Search reduced step size from -4.73446e-08 to -4.67632e-08 + --- 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 | - --- H+ c 1.9357E-06 1.8889E-06-4.6763E-08 | + --- 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 | @@ -1229,16 +1242,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776879E+03 4.779187E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.305043E+01 -2.305828E+01 --- H2O(L) 1.979105E+03 1.947444E+03 -1.240075E+02 -1.240099E+02 - --- H+ 1.935667E-06 1.888904E-06 -1.514068E+01 -1.513641E+01 + --- 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 - --- O2 0 5.232974E-17 5.232974E-18 -7.046190E+01 -7.277232E+01 5.602803E+01 5.536214E+01 + --- 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 - --- OH- 1 1.935667E-06 1.888904E-06 -1.088179E+02 -1.088257E+02 4.891813E-02 4.780144E-02 + --- 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) --- -------------------------------------------------- @@ -1246,10 +1259,11 @@ VCS CALCULATION METHOD --- air = 4.0525564E+03 --- NaCl(S) = 4.7791868E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128552E+06 - --- subroutine FORCE: End Slope = -19.041 + --- 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 produced no adjustments (al = 1.65697) + --- 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 @@ -1258,38 +1272,38 @@ VCS CALCULATION METHOD --- Formula Matrix used in BASOPT calculation --- Active | 1 1 1 1 1 1 1 1 0 1 1 - --- Species | O H C N Na Cl cn_N Fe E Si Ca - --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 - --- N2 | 0 0 0 2 0 0 0 0 0 0 0 - --- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0 - --- H+ | 0 1 0 0 0 0 1 0 -1 0 0 - --- Na+ | 0 0 0 0 1 0 1 0 -1 0 0 - --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- CO2 | 2 0 1 0 0 0 0 0 0 0 0 - --- O2 | 2 0 0 0 0 0 0 0 0 0 0 - --- H2O | 1 2 0 0 0 0 0 0 0 0 0 - --- NaCl | 0 0 0 0 1 1 0 0 0 0 0 - --- Cl- | 0 0 0 0 0 1 -1 0 1 0 0 - --- OH | 1 1 0 0 0 0 0 0 0 0 0 - --- OH- | 1 1 0 0 0 0 -1 0 1 0 0 + --- 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 - --- Na+ ( 2.2e+02) replaces H+ ( 1.9e-06) as component 3 - --- H+ ( 1.9e-06) remains as component 4 + --- 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) Na+ H+ OH CO2 - --- 7 O2 | 5.23e-18| -0.00 -0.00 2.00 0.00 -0.00 -4.00 0.00 - --- 8 H2O | 52.6| -0.00 -0.00 -1.00 0.00 -0.00 -0.00 0.00 - --- 9 NaCl | 1.05e-13| -1.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 - --- 10 Cl- | 221| -1.00 -0.00 0.00 1.00 -0.00 -0.00 0.00 - --- 11 H2 | 2.52e-16| -0.00 -0.00 -2.00 0.00 -0.00 2.00 0.00 - --- 12 OH- | 1.89e-06| -0.00 -0.00 -1.00 0.00 1.00 -0.00 0.00 + --- 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 @@ -1303,28 +1317,28 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-18 -5.2330E-18 2.1946E+02 | Delta damped from -9.78578e-16 to -5.23297e-18 due to O2 going negative + --- 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 - --- Cl- 2.2081E+02 -3.5419E+00 5.8799E-02 | Normal calc: diag adjusted from 0.00738314 to 0.0166009 due to act coeff + --- 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 - --- OH- 1.8889E-06 -4.5146E-08 4.7801E-02 | Normal calc: diag adjusted from 1.05882e+06 to 1.05882e+06 due to act coeff + --- 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 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- Major species changed to minor: O2 - --- O2 0 5.2330E-18 5.2330E-19-4.7097E-18 | initial nonpos moles= 0.000E+00 + --- 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 - --- Cl- 1 2.2081E+02 2.1728E+02-3.5326E+00 | Line Search reduced step size from -3.54191 to -3.53256 + --- 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 - --- OH- 1 1.8889E-06 1.8443E-06-4.4604E-08 | Line Search reduced step size from -4.51462e-08 to -4.46045e-08 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9474E+03 1.9160E+03-3.1437E+01 | - --- Na+ c 2.2081E+02 2.1728E+02-3.5326E+00 | - --- H+ c 1.8889E-06 1.8443E-06-4.4604E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1338,16 +1352,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.779187E+03 4.782719E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.305828E+01 -2.306601E+01 --- H2O(L) 1.947444E+03 1.916007E+03 -1.240099E+02 -1.240099E+02 - --- Na+ 2.208132E+02 2.172806E+02 -1.021099E+02 -1.021097E+02 - --- H+ 1.888904E-06 1.844299E-06 -1.513641E+01 -1.514371E+01 + --- 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 - --- O2 0 5.232974E-18 5.232974E-19 -7.277232E+01 -7.508264E+01 2.194551E+02 2.037379E+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 - --- Cl- 1 2.208132E+02 2.172806E+02 -7.234807E+01 -7.234780E+01 5.879878E-02 5.933711E-02 + --- 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 - --- OH- 1 1.888904E-06 1.844299E-06 -1.088257E+02 -1.088333E+02 4.780144E-02 3.295488E-02 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1355,15 +1369,16 @@ VCS CALCULATION METHOD --- air = 4.0839929E+03 --- NaCl(S) = 4.7827194E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128663E+06 - --- subroutine FORCE: End Slope = -4.4825 + --- 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 produced no adjustments (al = 1.30922) + --- subroutine FORCE: End Slope = -4.4825 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 15 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 15, Iterations since last evaluation of optimal basis = 1 (only major species) @@ -1371,26 +1386,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-19 0.0000E+00 2.0374E+02 | Skipped: IC = 0 and DG >0: 2.037E+02 + --- 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 - --- Cl- 2.1728E+02 -3.5168E+00 5.9337E-02 | Normal calc: diag adjusted from 0.00750297 to 0.0168724 due to act coeff + --- 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 - --- OH- 1.8443E-06 -3.0389E-08 3.2955E-02 | Normal calc: diag adjusted from 1.08442e+06 to 1.08442e+06 due to act coeff + --- O2 5.2330E-19 0.0000E+00 2.0374E+02 | Skipped: IC = 0 and DG >0: 2.037E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1728E+02 2.1377E+02-3.5074E+00 | Line Search reduced step size from -3.5168 to -3.50744 + --- 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 - --- OH- 1 1.8443E-06 1.8142E-06-3.0138E-08 | Line Search reduced step size from -3.03893e-08 to -3.01383e-08 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9160E+03 1.9046E+03-1.1443E+01 | - --- Na+ c 2.1728E+02 2.1377E+02-3.5074E+00 | - --- H+ c 1.8443E-06 1.8142E-06-3.0138E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1406,16 +1421,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.782719E+03 4.786227E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306601E+01 -2.306880E+01 --- H2O(L) 1.916007E+03 1.904564E+03 -1.240099E+02 -1.240057E+02 - --- Na+ 2.172806E+02 2.137732E+02 -1.021097E+02 -1.021284E+02 - --- H+ 1.844299E-06 1.814161E-06 -1.514371E+01 -1.517676E+01 + --- 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 - --- O2 0 5.232974E-19 5.232974E-19 -7.508264E+01 -7.508543E+01 2.037379E+02 1.908773E+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 - --- Cl- 1 2.172806E+02 2.137732E+02 -7.234780E+01 -7.236658E+01 5.933711E-02 2.176625E-02 + --- 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 - --- OH- 1 1.844299E-06 1.814161E-06 -1.088333E+02 -1.088448E+02 3.295488E-02 -1.583222E-02 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1423,14 +1438,15 @@ VCS CALCULATION METHOD --- air = 4.0954361E+03 --- NaCl(S) = 4.7862268E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.250662 + --- 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 produced no adjustments (al = 1.16569) + --- subroutine FORCE: End Slope = -0.250662 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 16 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 16, Iterations since last evaluation of optimal basis = 2 (only major species) @@ -1438,26 +1454,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-19 0.0000E+00 1.9088E+02 | Skipped: IC = 0 and DG >0: 1.909E+02 + --- 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 - --- Cl- 2.1377E+02 -1.2780E+00 2.1766E-02 | Normal calc: diag adjusted from 0.00764053 to 0.0170311 due to act coeff + --- 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 - --- OH- 1.8142E-06 1.4361E-08 -1.5832E-02 | Normal calc: diag adjusted from 1.10244e+06 to 1.10244e+06 due to act coeff + --- O2 5.2330E-19 0.0000E+00 1.9088E+02 | Skipped: IC = 0 and DG >0: 1.909E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-19 5.2330E-19 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1377E+02 2.1250E+02-1.2768E+00 | Line Search reduced step size from -1.27803 to -1.27677 + --- 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 - --- OH- 1 1.8142E-06 1.8285E-06 1.4361E-08 | 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9046E+03 1.9031E+03-1.4579E+00 | - --- Na+ c 2.1377E+02 2.1250E+02-1.2768E+00 | - --- H+ c 1.8142E-06 1.8285E-06 1.4361E-08 | + --- 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 | -------------------------------------------------------------------------------- @@ -1473,16 +1489,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.786227E+03 4.787504E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306880E+01 -2.306916E+01 --- H2O(L) 1.904564E+03 1.903106E+03 -1.240057E+02 -1.240036E+02 - --- Na+ 2.137732E+02 2.124964E+02 -1.021284E+02 -1.021379E+02 - --- H+ 1.814161E-06 1.828522E-06 -1.517676E+01 -1.517948E+01 + --- 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 - --- O2 0 5.232974E-19 5.232974E-19 -7.508543E+01 -7.508579E+01 1.908773E+02 1.785554E+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 - --- Cl- 1 2.137732E+02 2.124964E+02 -7.236658E+01 -7.237608E+01 2.176625E-02 2.777643E-03 + --- 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 - --- OH- 1 1.814161E-06 1.828522E-06 -1.088448E+02 -1.088366E+02 -1.583222E-02 -1.253268E-02 + --- 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) --- -------------------------------------------------- @@ -1490,14 +1506,15 @@ VCS CALCULATION METHOD --- air = 4.0968940E+03 --- NaCl(S) = 4.7875036E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.00727002 + --- 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 produced no adjustments (al = 1.17014) + --- 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: H2O failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -1507,26 +1524,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-19 0.0000E+00 1.7856E+02 | Skipped: IC = 0 and DG >0: 1.786E+02 + --- 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 - --- Cl- 2.1250E+02 -1.6269E-01 2.7776E-03 | Normal calc: diag adjusted from 0.00769378 to 0.0170736 due to act coeff + --- 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 - --- OH- 1.8285E-06 1.1458E-08 -1.2533E-02 | Normal calc: diag adjusted from 1.09378e+06 to 1.09378e+06 due to act coeff + --- 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 - --- O2 0 5.2330E-19 5.2330E-24-5.2329E-19 | minor species alternative calc + --- 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 - --- Cl- 1 2.1250E+02 2.1233E+02-1.6267E-01 | Line Search reduced step size from -0.162686 to -0.162666 + --- 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 - --- OH- 1 1.8285E-06 1.8400E-06 1.1458E-08 | 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 | - --- Na+ c 2.1250E+02 2.1233E+02-1.6267E-01 | - --- H+ c 1.8285E-06 1.8400E-06 1.1458E-08 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1540,16 +1557,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787504E+03 4.787666E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306916E+01 -2.306922E+01 --- H2O(L) 1.903106E+03 1.902858E+03 -1.240036E+02 -1.240033E+02 - --- Na+ 2.124964E+02 2.123337E+02 -1.021379E+02 -1.021391E+02 - --- H+ 1.828522E-06 1.839980E-06 -1.517948E+01 -1.517449E+01 + --- 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 - --- O2 0 5.232974E-19 5.232974E-24 -7.508579E+01 -8.659878E+01 1.785554E+02 1.553253E+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 - --- Cl- 1 2.124964E+02 2.123337E+02 -7.237608E+01 -7.237723E+01 2.777643E-03 4.730203E-04 + --- 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 - --- OH- 1 1.828522E-06 1.839980E-06 -1.088366E+02 -1.088303E+02 -1.253268E-02 -1.475042E-03 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1557,15 +1574,16 @@ VCS CALCULATION METHOD --- air = 4.0971422E+03 --- NaCl(S) = 4.7876663E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.00015473 + --- 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 produced no adjustments (al = 1.16618) + --- subroutine FORCE: End Slope = -0.00015473 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 18, Iterations since last evaluation of optimal basis = 4 (only major species) @@ -1573,26 +1591,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.5533E+02 | Skipped: IC = 0 and DG >0: 1.553E+02 + --- 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 - --- Cl- 2.1233E+02 -2.7695E-02 4.7302E-04 | Normal calc: diag adjusted from 0.00770057 to 0.0170794 due to act coeff + --- 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 - --- OH- 1.8400E-06 1.3570E-09 -1.4750E-03 | Normal calc: diag adjusted from 1.08697e+06 to 1.08697e+06 due to act coeff + --- 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 - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1233E+02 2.1231E+02-2.7695E-02 | Line Search reduced step size from -0.0276953 to -0.0276947 + --- 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 - --- OH- 1 1.8400E-06 1.8413E-06 1.3570E-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 | - --- Na+ c 2.1233E+02 2.1231E+02-2.7695E-02 | - --- H+ c 1.8400E-06 1.8413E-06 1.3570E-09 | + --- 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 | -------------------------------------------------------------------------------- @@ -1608,16 +1626,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787666E+03 4.787694E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306922E+01 -2.306923E+01 --- H2O(L) 1.902858E+03 1.902827E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123337E+02 2.123060E+02 -1.021391E+02 -1.021393E+02 - --- H+ 1.839980E-06 1.841337E-06 -1.517449E+01 -1.517398E+01 + --- 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 - --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659878E+01 1.553253E+02 1.442884E+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 - --- Cl- 1 2.123337E+02 2.123060E+02 -7.237723E+01 -7.237744E+01 4.730203E-04 5.818765E-05 + --- 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 - --- OH- 1 1.839980E-06 1.841337E-06 -1.088303E+02 -1.088296E+02 -1.475042E-03 -2.738189E-04 + --- 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) --- -------------------------------------------------- @@ -1625,14 +1643,15 @@ VCS CALCULATION METHOD --- air = 4.0971728E+03 --- NaCl(S) = 4.7876940E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -3.26238e-06 + --- 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 produced no adjustments (al = 1.16771) + --- 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: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 19, Iterations since last evaluation of optimal basis = 5 (only major species) @@ -1640,26 +1659,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.4429E+02 | Skipped: IC = 0 and DG >0: 1.443E+02 + --- 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 - --- Cl- 2.1231E+02 -3.4067E-03 5.8188E-05 | Normal calc: diag adjusted from 0.00770174 to 0.0170804 due to act coeff + --- 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 - --- OH- 1.8413E-06 2.5210E-10 -2.7382E-04 | Normal calc: diag adjusted from 1.08617e+06 to 1.08617e+06 due to act coeff + --- 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 - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1231E+02 2.1230E+02-3.4067E-03 | Line Search reduced step size from -0.0034067 to -0.00340669 + --- 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 - --- OH- 1 1.8413E-06 1.8416E-06 2.5210E-10 | 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 | - --- Na+ c 2.1231E+02 2.1230E+02-3.4067E-03 | - --- H+ c 1.8413E-06 1.8416E-06 2.5210E-10 | + --- 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 | -------------------------------------------------------------------------------- @@ -1675,16 +1694,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787694E+03 4.787697E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902827E+03 1.902822E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123060E+02 2.123026E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841337E-06 1.841589E-06 -1.517398E+01 -1.517387E+01 + --- 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 - --- O2 0 5.232974E-24 5.232974E-24 -8.659878E+01 -8.659879E+01 1.442884E+02 1.340197E+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 - --- Cl- 1 2.123060E+02 2.123026E+02 -7.237744E+01 -7.237746E+01 5.818765E-05 9.813241E-06 + --- 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 - --- OH- 1 1.841337E-06 1.841589E-06 -1.088296E+02 -1.088294E+02 -2.738189E-04 -3.021470E-05 + --- 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) --- -------------------------------------------------- @@ -1692,14 +1711,15 @@ VCS CALCULATION METHOD --- air = 4.0971779E+03 --- NaCl(S) = 4.7876974E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -4.48707e-07 + --- 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 produced no adjustments (al = 1.88502) + --- 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: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 20, Iterations since last evaluation of optimal basis = 6 (only major species) @@ -1707,26 +1727,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.3402E+02 | Skipped: IC = 0 and DG >0: 1.340E+02 + --- 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 - --- Cl- 2.1230E+02 -5.7453E-04 9.8132E-06 | Normal calc: diag adjusted from 0.00770188 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 2.7822E-11 -3.0215E-05 | Normal calc: diag adjusted from 1.08602e+06 to 1.08602e+06 due to act coeff + --- 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 - --- O2 0 5.2330E-24 5.2330E-24 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-5.7453E-04 | Line Search reduced step size from -0.00057453 to -0.00057453 + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 2.7822E-11 | 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 | - --- Na+ c 2.1230E+02 2.1230E+02-5.7453E-04 | - --- H+ c 1.8416E-06 1.8416E-06 2.7822E-11 | + --- 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 | -------------------------------------------------------------------------------- @@ -1742,16 +1762,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787697E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902822E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123026E+02 2.123021E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841589E-06 1.841617E-06 -1.517387E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-24 5.232974E-24 -8.659879E+01 -8.659879E+01 1.340197E+02 1.246287E+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 - --- Cl- 1 2.123026E+02 2.123021E+02 -7.237746E+01 -7.237746E+01 9.813241E-06 1.206781E-06 + --- 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 - --- OH- 1 1.841589E-06 1.841617E-06 -1.088294E+02 -1.088294E+02 -3.021470E-05 -5.669818E-06 + --- 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) --- -------------------------------------------------- @@ -1759,14 +1779,15 @@ VCS CALCULATION METHOD --- air = 4.0971785E+03 --- NaCl(S) = 4.7876979E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.94365e-06 + --- 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 produced no adjustments (al = 4.00575) + --- 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: H2O failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -1776,26 +1797,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-24 0.0000E+00 1.2463E+02 | Skipped: IC = 0 and DG >0: 1.246E+02 + --- 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 - --- Cl- 2.1230E+02 -7.0653E-05 1.2068E-06 | Normal calc: diag adjusted from 0.0077019 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 5.2208E-12 -5.6698E-06 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-24 0.0000E+00 1.2463E+02 | Skipped: IC = 0 and DG >0: 1.246E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-24 5.2330E-29-5.2329E-24 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-7.0653E-05 | Line Search reduced step size from -7.06526e-05 to -7.06526e-05 + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 5.2208E-12 | 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-1.0890E-04 | - --- Na+ c 2.1230E+02 2.1230E+02-7.0653E-05 | - --- H+ c 1.8416E-06 1.8416E-06 5.2208E-12 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1809,16 +1830,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123021E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841617E-06 1.841622E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-24 5.232974E-29 -8.659879E+01 -9.811171E+01 1.246287E+02 1.047414E+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 - --- Cl- 1 2.123021E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 1.206781E-06 2.075330E-07 + --- 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 - --- OH- 1 1.841617E-06 1.841622E-06 -1.088294E+02 -1.088294E+02 -5.669818E-06 -6.210871E-07 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1826,15 +1847,16 @@ VCS CALCULATION METHOD --- air = 4.0971786E+03 --- NaCl(S) = 4.7876980E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.63329e-05 + --- 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 produced no adjustments (al = 3.39797) + --- subroutine FORCE: End Slope = -1.63329e-05 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 22, Iterations since last evaluation of optimal basis = 8 (only major species) @@ -1842,26 +1864,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 1.0474E+02 | Skipped: IC = 0 and DG >0: 1.047E+02 + --- 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 - --- Cl- 2.1230E+02 -1.2150E-05 2.0753E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 5.7190E-13 -6.2109E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-29 0.0000E+00 1.0474E+02 | Skipped: IC = 0 and DG >0: 1.047E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-1.2150E-05 | Normal Major Calc + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 5.7190E-13 | 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-2.5576E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-1.2150E-05 | - --- H+ c 1.8416E-06 1.8416E-06 5.7190E-13 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1877,16 +1899,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841622E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 1.047414E+02 9.756071E+01 + --- 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 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 2.075330E-07 4.874079E-08 + --- 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 - --- OH- 1 1.841622E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -6.210871E-07 -9.000382E-08 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -1894,14 +1916,15 @@ VCS CALCULATION METHOD --- air = 4.0971787E+03 --- NaCl(S) = 4.7876980E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -6.00839e-05 + --- 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 produced no adjustments (al = 2.79667) + --- subroutine FORCE: End Slope = -6.00839e-05 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 23 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 23, Iterations since last evaluation of optimal basis = 9 (only major species) @@ -1909,26 +1932,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 9.7561E+01 | Skipped: IC = 0 and DG >0: 9.756E+01 + --- 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 - --- Cl- 2.1230E+02 -2.8536E-06 4.8741E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 8.2877E-14 -9.0004E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-29 0.0000E+00 9.7561E+01 | Skipped: IC = 0 and DG >0: 9.756E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-2.8536E-06 | Line Search reduced step size from -2.85359e-06 to -2.85359e-06 + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 8.2877E-14 | Line Search reduced step size from 8.28765e-14 to 8.28765e-14 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-5.0477E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-2.8536E-06 | - --- H+ c 1.8416E-06 1.8416E-06 8.2877E-14 | + --- 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 | -------------------------------------------------------------------------------- @@ -1944,16 +1967,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.756071E+01 9.179631E+01 + --- 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 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 4.874079E-08 9.619492E-08 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -9.000382E-08 8.798590E-08 + --- 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) --- -------------------------------------------------- @@ -1961,14 +1984,15 @@ VCS CALCULATION METHOD --- air = 4.0971788E+03 --- NaCl(S) = 4.7876980E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.000128557 + --- 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 produced no adjustments (al = 2.23811) + --- 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: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 24, Iterations since last evaluation of optimal basis = 10 (only major species) @@ -1976,26 +2000,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 9.1796E+01 | Skipped: IC = 0 and DG >0: 9.180E+01 + --- 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 - --- Cl- 2.1230E+02 -5.6319E-06 9.6195E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 -8.1018E-14 8.7986E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- 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 - --- O2 0 5.2330E-29 5.2330E-29 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-5.6319E-06 | Normal Major Calc + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06-8.1018E-14 | 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 | - --- Na+ c 2.1230E+02 2.1230E+02-5.6319E-06 | - --- H+ c 1.8416E-06 1.8416E-06-8.1018E-14 | + --- 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 | -------------------------------------------------------------------------------- @@ -2011,16 +2035,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-29 5.232974E-29 -9.811171E+01 -9.811171E+01 9.179631E+01 8.770041E+01 + --- 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 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 9.619492E-08 2.163473E-07 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 8.798590E-08 2.077673E-07 + --- 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) --- -------------------------------------------------- @@ -2028,14 +2052,15 @@ VCS CALCULATION METHOD --- air = 4.0971789E+03 --- NaCl(S) = 4.7876980E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -0.000128041 + --- 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 produced no adjustments (al = 1.74246) + --- 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: H2O failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -2045,26 +2070,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-29 0.0000E+00 8.7700E+01 | Skipped: IC = 0 and DG >0: 8.770E+01 + --- 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 - --- Cl- 2.1230E+02 -1.2666E-05 2.1635E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 -1.9131E-13 2.0777E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- 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 - --- O2 0 5.2330E-29 5.2330E-34-5.2329E-29 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-1.2666E-05 | Line Search reduced step size from -1.26663e-05 to -1.26663e-05 + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06-1.9131E-13 | 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 | - --- Na+ c 2.1230E+02 2.1230E+02-1.2666E-05 | - --- H+ c 1.8416E-06 1.8416E-06-1.9131E-13 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2078,16 +2103,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123020E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-29 5.232974E-34 -9.811171E+01 -1.096246E+02 8.770041E+01 7.392563E+01 + --- 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 - --- Cl- 1 2.123020E+02 2.123020E+02 -7.237746E+01 -7.237746E+01 2.163473E-07 2.590385E-07 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 2.077673E-07 1.742943E-07 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -2095,15 +2120,16 @@ VCS CALCULATION METHOD --- air = 4.0971791E+03 --- NaCl(S) = 4.7876980E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -3.89216e-05 + --- 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 produced no adjustments (al = 1.3445) + --- subroutine FORCE: End Slope = -3.89216e-05 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 26 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 26, Iterations since last evaluation of optimal basis = 12 (only major species) @@ -2111,26 +2137,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3926E+01 | Skipped: IC = 0 and DG >0: 7.393E+01 + --- 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 - --- Cl- 2.1230E+02 -1.5166E-05 2.5904E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 -1.6049E-13 1.7429E-07 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-34 0.0000E+00 7.3926E+01 | Skipped: IC = 0 and DG >0: 7.393E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-1.5166E-05 | Normal Major Calc + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06-1.6049E-13 | 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-6.4423E-05 | - --- Na+ c 2.1230E+02 2.1230E+02-1.5166E-05 | - --- H+ c 1.8416E-06 1.8416E-06-1.6049E-13 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2146,16 +2172,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123020E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.392563E+01 7.321371E+01 + --- 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 - --- Cl- 1 2.123020E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 2.590385E-07 1.227722E-07 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 1.742943E-07 -3.259136E-08 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -2163,14 +2189,15 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.51588e-06 + --- 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 produced no adjustments (al = 1.09451) + --- subroutine FORCE: End Slope = -1.51588e-06 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 27 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 27, Iterations since last evaluation of optimal basis = 13 (only major species) @@ -2178,26 +2205,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3214E+01 | Skipped: IC = 0 and DG >0: 7.321E+01 + --- 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 - --- Cl- 2.1230E+02 -7.1879E-06 1.2277E-07 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 3.0010E-14 -3.2591E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-34 0.0000E+00 7.3214E+01 | Skipped: IC = 0 and DG >0: 7.321E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-7.1879E-06 | Line Search reduced step size from -7.18786e-06 to -7.18786e-06 + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 3.0010E-14 | Line Search reduced step size from 3.00105e-14 to 3.00105e-14 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-9.9144E-06 | - --- Na+ c 2.1230E+02 2.1230E+02-7.1879E-06 | - --- H+ c 1.8416E-06 1.8416E-06 3.0010E-14 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2213,16 +2240,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.321371E+01 7.314699E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.227722E-07 1.889396E-08 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -3.259136E-08 -6.604349E-08 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -2230,14 +2257,15 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.30111e-09 + --- 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 produced no adjustments (al = 1.00839) + --- subroutine FORCE: End Slope = -1.30111e-09 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 28 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2O failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 28, Iterations since last evaluation of optimal basis = 14 (only major species) @@ -2245,26 +2273,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3147E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 + --- 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 - --- Cl- 2.1230E+02 -1.1062E-06 1.8894E-08 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 6.0814E-14 -6.6043E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-34 0.0000E+00 7.3147E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-34 0.0000E+00 | minor species not considered + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-1.1062E-06 | Normal Major Calc + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 6.0814E-14 | Line Search reduced step size from 6.08136e-14 to 6.08136e-14 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-1.4804E-06 | - --- Na+ c 2.1230E+02 2.1230E+02-1.1062E-06 | - --- H+ c 1.8416E-06 1.8416E-06 6.0814E-14 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2280,16 +2308,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-34 5.232974E-34 -1.096246E+02 -1.096246E+02 7.314699E+01 7.314643E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 1.889396E-08 2.821210E-09 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -6.604349E-08 -1.027508E-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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -2297,14 +2325,15 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -7.03416e-15 + --- 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 produced no adjustments (al = 1.00064) + --- subroutine FORCE: End Slope = -7.03417e-15 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 29 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2 failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -2314,26 +2343,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species Moles Rxn_Adjustment DeltaG | Comment - --- O2 5.2330E-34 0.0000E+00 7.3146E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 + --- 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 - --- Cl- 2.1230E+02 -1.6517E-07 2.8212E-09 | Normal calc: diag adjusted from 0.00770191 to 0.0170805 due to act coeff + --- 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 - --- OH- 1.8416E-06 9.4614E-15 -1.0275E-08 | Normal calc: diag adjusted from 1.086e+06 to 1.086e+06 due to act coeff + --- O2 5.2330E-34 0.0000E+00 7.3146E+01 | Skipped: IC = 0 and DG >0: 7.315E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-34 5.2330E-39-5.2329E-34 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02-1.6517E-07 | Line Search reduced step size from -1.65171e-07 to -1.65171e-07 + --- 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 - --- OH- 1 1.8416E-06 1.8416E-06 9.4614E-15 | Line Search reduced step size from 9.46141e-15 to 9.4614e-15 + --- 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-2.0627E-07 | - --- Na+ c 2.1230E+02 2.1230E+02-1.6517E-07 | - --- H+ c 1.8416E-06 1.8416E-06 9.4614E-15 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2347,16 +2376,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-34 5.232974E-39 -1.096246E+02 -1.211376E+02 7.314643E+01 6.163350E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 2.821210E-09 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.027508E-08 -1.570516E-09 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -2364,10 +2393,11 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.29856e-16 - --- subroutine FORCE: Beginning Slope = -9.02532e-16 - --- subroutine FORCE produced no adjustments (al = 1.16806) + --- 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 @@ -2380,17 +2410,17 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-39 5.2330E-44-5.2329E-39 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major 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 - --- OH- 1 1.8416E-06 1.8416E-06 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 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- 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 | -------------------------------------------------------------------------------- @@ -2404,16 +2434,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-39 5.232974E-44 -1.211376E+02 -1.326505E+02 6.163350E+01 5.012058E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- 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) --- -------------------------------------------------- @@ -2421,10 +2451,11 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.62277e-37 + --- 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 produced no adjustments (al = 5.35342) + --- 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 @@ -2437,17 +2468,17 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-44 5.2330E-49-5.2329E-44 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major 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 - --- OH- 1 1.8416E-06 1.8416E-06 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 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- 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 | -------------------------------------------------------------------------------- @@ -2461,16 +2492,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-44 5.232974E-49 -1.326505E+02 -1.441634E+02 5.012058E+01 3.860765E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- 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) --- -------------------------------------------------- @@ -2478,10 +2509,11 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.02031e-42 + --- 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 produced no adjustments (al = 4.35342) + --- 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 @@ -2494,17 +2526,17 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-49 5.2330E-54-5.2329E-49 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major 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 - --- OH- 1 1.8416E-06 1.8416E-06 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 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- 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 | -------------------------------------------------------------------------------- @@ -2518,16 +2550,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-49 5.232974E-54 -1.441634E+02 -1.556763E+02 3.860765E+01 2.709473E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- 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) --- -------------------------------------------------- @@ -2535,10 +2567,11 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -1.41785e-47 + --- 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 produced no adjustments (al = 3.35342) + --- 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 @@ -2551,17 +2584,17 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-54 5.2330E-59-5.2329E-54 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major 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 - --- OH- 1 1.8416E-06 1.8416E-06 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 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- 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 | -------------------------------------------------------------------------------- @@ -2575,16 +2608,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-54 5.232974E-59 -1.556763E+02 -1.671893E+02 2.709473E+01 1.558180E+01 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- 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) --- -------------------------------------------------- @@ -2592,10 +2625,11 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -8.15383e-53 + --- 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 produced no adjustments (al = 2.35342) + --- subroutine FORCE: End Slope = -8.15383e-53 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 34 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2608,17 +2642,17 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-59 5.2330E-64-5.2329E-59 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major 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 - --- OH- 1 1.8416E-06 1.8416E-06 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-1.0466E-58 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2632,16 +2666,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-59 5.232974E-64 -1.671893E+02 -1.787022E+02 1.558180E+01 4.068877E+00 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- @@ -2649,10 +2683,11 @@ VCS CALCULATION METHOD --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = -2.12921e-58 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+06 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+06 --- subroutine FORCE: Beginning Slope = -8.15383e-58 - --- subroutine FORCE produced no adjustments (al = 1.35342) + --- 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 @@ -2665,17 +2700,17 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC Moles Tent_Moles Rxn_Adj | Comment - --- O2 0 5.2330E-64 8.9466E-66-5.1435E-64 | minor species alternative calc + --- 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 - --- Cl- 1 2.1230E+02 2.1230E+02 0.0000E+00 | Normal Major 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 - --- OH- 1 1.8416E-06 1.8416E-06 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 | --- N2 c 4.0000E+03 4.0000E+03 0.0000E+00 | --- H2O(L) c 1.9028E+03 1.9028E+03-1.0287E-63 | - --- Na+ c 2.1230E+02 2.1230E+02 0.0000E+00 | - --- H+ c 1.8416E-06 1.8416E-06 0.0000E+00 | + --- 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 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -2689,27 +2724,28 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+03 4.787698E+03 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+03 4.000000E+03 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+03 1.902821E+03 -1.240033E+02 -1.240033E+02 - --- Na+ 2.123019E+02 2.123019E+02 -1.021393E+02 -1.021393E+02 - --- H+ 1.841623E-06 1.841623E-06 -1.517386E+01 -1.517386E+01 + --- 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 - --- O2 0 5.232974E-64 8.946596E-66 -1.787022E+02 -1.827711E+02 4.068877E+00 0.000000E+00 + --- 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 - --- Cl- 1 2.123019E+02 2.123019E+02 -7.237746E+01 -7.237746E+01 3.931007E-10 3.931007E-10 + --- 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 - --- OH- 1 1.841623E-06 1.841623E-06 -1.088294E+02 -1.088294E+02 -1.570516E-09 -1.570516E-09 - --- Norms of Delta G(): 1.661112E+00 7.306075E-10 + --- 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 --- Phase_Name Moles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+03 --- air = 4.0971792E+03 --- NaCl(S) = 4.7876981E+03 ------------------------------------------------------------------------------------------------------- - --- Total Dimensionless Gibbs Free Energy = -1.2128673E+06 - --- subroutine FORCE: End Slope = 2.14217e-77 + --- 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 produced no adjustments (al = 1) + --- subroutine FORCE: End Slope = 0 + --- subroutine FORCE produced no adjustments, s2 < 0 --- Increment counter increased, step is accepted: 36 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2741,14 +2777,14 @@ VCS CALCULATION METHOD NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0 - H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 0 + 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 - Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum + Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 MolNum H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum - OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 MolNum + 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 -------------------------------------------------------------------------------- @@ -2756,15 +2792,15 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | - | Components| NaCl(S) N2 H2O(L) Na+ H+ OH CO2 | | + | 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 | ------------------------------------------------------------------------------------------------------------------- - 7 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 -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 Cl- | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 | + 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 OH- | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 | + 12 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | ------------------------------------------------------------------------------------------------------------------- @@ -2775,11 +2811,11 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 -5.56e-15 0 5.56e-15 0 0 | -2.73006234953E+05 | + 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 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 -5.56e-15 0 5.56e-15 0 0 | -1.21286734588E+06 | + TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -2792,9 +2828,9 @@ Elemental Abundances: Actual Target Type N 8.000000000000E+03 8.000000000000E+03 0 1 Na 5.000000000000E+03 5.000000000000E+03 0 1 Cl 5.000000000000E+03 5.000000000000E+03 0 1 - cn -5.561230390582E-15 0.000000000000E+00 2 1 + cn 0.000000000000E+00 0.000000000000E+00 2 1 Fe 0.000000000000E+00 0.000000000000E+00 0 1 - E 5.561230390582E-15 0.000000000000E+00 1 0 + E 0.000000000000E+00 0.000000000000E+00 1 0 Si 0.000000000000E+00 0.000000000000E+00 0 1 Ca 0.000000000000E+00 0.000000000000E+00 0 1 @@ -2807,14 +2843,14 @@ Chemical Potentials of the Species: (dimensionless) NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) + 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 | - Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) + Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | - OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) + 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 | ------------------------------------------------------------------------------------------------------------------- diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index c7d10e9dc..ac8785558 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -160,19 +160,19 @@ VCS CALCULATION METHOD SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type O H C N Na Cl cn Fe E Si Ca SI(I) - 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 + 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 @@ -193,14 +193,14 @@ VCS CALCULATION METHOD NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0 N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0 H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0 - Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0 - H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 0 + 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 - Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum + Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 MolNum H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum - OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 MolNum + 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 -------------------------------------------------------------------------------- @@ -208,15 +208,15 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | - | Components| NaCl(S) N2 H2O(L) Na+ H+ OH CO2 | | + | 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 | ------------------------------------------------------------------------------------------------------------------- - 7 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 -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 Cl- | 212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 3.93e-10 | + 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 OH- | 1.84e-06 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -1.57e-09 | + 12 O2 | 8.95e-66 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | ------------------------------------------------------------------------------------------------------------------- @@ -227,11 +227,11 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 -5.56e-15 0 5.56e-15 0 0 | -2.73006234953E+05 | + 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 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 -5.56e-15 0 5.56e-15 0 0 | -1.21286734588E+06 | + TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -244,9 +244,9 @@ Elemental Abundances: Actual Target Type N 8.000000000000E+03 8.000000000000E+03 0 1 Na 5.000000000000E+03 5.000000000000E+03 0 1 Cl 5.000000000000E+03 5.000000000000E+03 0 1 - cn -5.561230390582E-15 0.000000000000E+00 2 1 + cn 0.000000000000E+00 0.000000000000E+00 2 1 Fe 0.000000000000E+00 0.000000000000E+00 0 1 - E 5.561230390582E-15 0.000000000000E+00 1 0 + E 0.000000000000E+00 0.000000000000E+00 1 0 Si 0.000000000000E+00 0.000000000000E+00 0 1 Ca 0.000000000000E+00 0.000000000000E+00 0 1 @@ -259,14 +259,14 @@ Chemical Potentials of the Species: (dimensionless) NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) + 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 | - Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) + Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | - OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) + 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 | -------------------------------------------------------------------------------------------------------------------