From 180b693de5ecf96fa3484da63a885af0280dd516 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Sun, 17 Aug 2008 21:25:44 +0000 Subject: [PATCH] rebaselined. --- .../VCSnonideal/NaCl_equil/good_dout.txt | 1434 ++++++++--------- .../VCSnonideal/NaCl_equil/good_out.txt | 42 +- .../NaCl_equil/vcs_equilibrate_blessed.csv | 2 +- 3 files changed, 691 insertions(+), 787 deletions(-) diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index e10720017..37a38592d 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -566,13 +566,13 @@ VCS CALCULATION METHOD --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 --- 12 H2 | 1.86e-14| -0.00 -0.00 -0.00 -2.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- + --- Subroutine vcs_deltag called for all noncomponents --- MAJOR-MINOR decision is reavaluated: All species are minor except for: --- Major Species : H+ - --- Zeroed-SS Phase Species: NaCl(S) + --- Major Species : NaCl(S) --- Major Species : H2 --- --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents ============================================================================================================== Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species) @@ -593,11 +593,10 @@ VCS CALCULATION METHOD --- H2O 0 2.2562E-20 2.2562E-30-2.2562E-20 | minor species alternative calc --- NaCl 0 3.5467E-44 4.0000E-04 4.0000E-04 | minor species alternative calc --- O2 0 1.5446E-41 5.8190E-32 5.8190E-32 | minor species alternative calc - --- Zeroed species changed to major: NaCl(S) - --- NaCl(S) 1 0.0000E+00 5.0000E-02 5.0000E-02 | Born:IC=-1 to IC=1:DG=-7.0667E+01 + --- NaCl(S) 1 0.0000E+00 5.0000E+00 5.0000E+00 | Normal Major Calc --- H2 1 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00 - --- Na+ c 5.0000E+00 4.9496E+00-5.0400E-02 | - --- Cl- c 5.0000E+00 4.9496E+00-5.0400E-02 | + --- Na+ c 5.0000E+00-4.0000E-04-5.0004E+00 | + --- Cl- c 5.0000E+00-4.0000E-04-5.0004E+00 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8797E+00 1.9880E+00 1.0831E-01 | --- OH- c 1.2035E-01 1.2035E-02-1.0831E-01 | @@ -605,134 +604,41 @@ VCS CALCULATION METHOD --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop + --- Reduction in step size due to component Na+ going negative = 9.899E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 - --- Total tentative Dimensionless Gibbs Free Energy = -1.0101404441423E+03 - --- subroutine FORCE: Beginning Slope = -17.0406 - --- subroutine FORCE: End Slope = -16.2472 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2120969437601E+03 + --- subroutine FORCE: Beginning Slope = -363.144 + --- subroutine FORCE: End Slope = 15.486 + --- subroutine FORCE produced no adjustments (al = 0.9591) ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- Na+ 5.000000E+00 4.949600E+00 -6.616232E+01 -6.651394E+01 - --- Cl- 5.000000E+00 4.949600E+00 -3.768766E+01 -3.686990E+01 + --- Na+ 5.000000E+00 5.000000E-02 -6.616232E+01 -1.040248E+02 + --- Cl- 5.000000E+00 5.000000E-02 -3.768766E+01 -7.425510E+01 --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01 - --- H2O(L) 1.879652E+00 1.987965E+00 -1.986003E+02 -1.994452E+02 - --- OH- 1.203483E-01 1.203483E-02 -9.196202E+01 -9.656442E+01 - --- OH 3.720999E-14 3.720999E-15 -1.237955E+02 -1.260982E+02 + --- H2O(L) 1.879652E+00 1.986873E+00 -1.986003E+02 -1.237784E+02 + --- OH- 1.203483E-01 1.312655E-02 -9.196202E+01 -9.312026E+01 + --- OH 3.720999E-14 4.058542E-15 -1.237955E+02 -1.260114E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 - --- H+ 1 1.203483E-01 1.203483E-02 1.770351E+01 1.425959E+01 1.243418E+02 1.171404E+02 - --- H2O 0 2.256174E-20 2.256173E-30 -1.668861E+02 -1.899120E+02 3.171423E+01 9.533195E+00 - --- NaCl 0 3.546703E-44 4.000000E-04 -2.022440E+02 -1.100204E+02 -9.839401E+01 -6.636575E+00 - --- O2 0 1.544580E-41 5.819043E-32 -1.200312E+02 -9.798165E+01 -2.204965E+01 7.520803E+00 - --- NaCl(S) 1 0.000000E+00 5.000000E-02 -1.745168E+02 -1.745168E+02 -7.066681E+01 -7.113295E+01 - --- H2 1 1.860500E-14 1.860500E-15 -4.871886E+01 -5.102155E+01 1.008907E+02 9.567244E+01 - --- Norms of Delta G(): 8.347351E+01 6.846711E+01 + --- H+ 1 1.203483E-01 1.312655E-02 1.770351E+01 -1.122536E+00 1.243418E+02 2.953561E+01 + --- H2O 0 2.256174E-20 2.274041E-22 -1.668861E+02 -1.714835E+02 3.171423E+01 -4.770505E+01 + --- NaCl 0 3.546703E-44 3.959683E-04 -2.022440E+02 -1.100305E+02 -9.839401E+01 6.824935E+01 + --- O2 0 1.544580E-41 5.760392E-32 -1.200312E+02 -9.799178E+01 -2.204965E+01 1.584970E+02 + --- NaCl(S) 1 0.000000E+00 4.949604E+00 -1.745168E+02 -1.745168E+02 -7.066681E+01 3.763099E+00 + --- H2 1 1.860500E-14 2.029271E-15 -4.871886E+01 -5.093472E+01 1.008907E+02 -5.540070E+01 + --- Norms of Delta G(): 8.347351E+01 7.747127E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 1.1911235E+01 - --- air = 4.0004000E+00 - --- NaCl(S) = 5.0000000E-02 + --- NaCl_electrolyte = 2.1131265E+00 + --- air = 4.0003960E+00 + --- NaCl(S) = 4.9496040E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 - --- Total New Dimensionless Gibbs Free Energy = -1.0101404441423E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2120969437601E+03 --- Increment counter increased, step is accepted: 1 --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 1, Iterations since last evaluation of optimal basis = 1 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-02 -1.2035E-02 1.1714E+02 | Delta damped from -0.84723 to -0.0120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-30 0.0000E+00 9.5332E+00 | Skipped: IC = 0 and DG >0: 9.533E+00 - --- NaCl 4.0000E-04 2.6545E-03 -6.6366E+00 | Normal calc: diag adjusted from 2499.82 to 2500.15 due to act coeff - --- O2 5.8190E-32 0.0000E+00 7.5208E+00 | Skipped: IC = 0 and DG >0: 7.521E+00 - --- NaCl(S) 5.0000E-02 4.9496E+00 -7.1133E+01 | Delta damped from 176.04 to 4.9496 due to component 0 ( Na+) going neg - --- H2 1.8605E-15 -1.8605E-15 9.5672E+01 | Delta damped from -5.93329e-14 to -1.8605e-15 due to component 5 ( OH) going neg - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.2035E-02 1.2035E-03-1.0831E-02 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-30 2.2562E-30 0.0000E+00 | minor species not considered - --- NaCl 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-32 5.8190E-32 0.0000E+00 | minor species not considered - --- NaCl(S) 1 5.0000E-02 4.9996E+00 4.9496E+00 | Normal Major Calc - --- H2 1 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00 - --- Na+ c 4.9496E+00 0.0000E+00-4.9496E+00 | - --- Cl- c 4.9496E+00 0.0000E+00-4.9496E+00 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9880E+00 1.9988E+00 1.0831E-02 | - --- OH- c 1.2035E-02 1.2035E-03-1.0831E-02 | - --- OH c 3.7210E-15 3.7210E-16-3.3489E-15 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Reduction in step size due to component Na+ going negative = 9.900E-01 - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2124268011438E+03 - --- subroutine FORCE: Beginning Slope = -349.815 - --- subroutine FORCE: End Slope = 18.7329 - --- subroutine FORCE produced a damping factor = 0.949171 - --- subroutine FORCE adjusted the mole numbers, AL = 0.949 - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- subroutine FORCE: Adj End Slope = -6.16669 - ----------------------------------------------------- - --- FORCER SUBROUTINE changed the solution: - --- SPECIES Status INIT MOLES TENT_MOLES FINAL KMOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT - --- Na+ 4.949600E+00 4.949600E-02 2.985626E-01 - --- Cl- 4.949600E+00 4.949600E-02 2.985626E-01 - --- N2 4.000000E+00 4.000000E+00 4.000000E+00 - --- H2O(L) 1.987965E+00 1.998688E+00 1.998143E+00 - --- OH- 1.203483E-02 1.311797E-03 1.856836E-03 - --- OH 3.720999E-15 4.055889E-16 5.741074E-16 - --- CO2 0.000000E+00 0.000000E+00 0.000000E+00 - --- H+ 1 1.203483E-02 1.311797E-03 1.856836E-03 1.171404E+02 2.505040E+01 2.848203E+01 - --- H2O 0 2.256173E-30 2.256173E-30 2.256173E-30 9.533195E+00 -6.614788E+01 -6.575075E+01 - --- NaCl 0 4.000000E-04 4.000000E-04 4.000000E-04 -6.636575E+00 6.837415E+01 6.330022E+01 - --- O2 0 5.819043E-32 5.819043E-32 5.819043E-32 7.520803E+00 1.677486E+02 1.655644E+02 - --- NaCl(S) 1 5.000000E-02 4.950104E+00 4.701037E+00 -7.113295E+01 3.877769E+00 -1.196154E+00 - --- H2 1 1.860500E-15 2.027945E-16 2.870537E-16 9.567244E+01 -6.233892E+01 -6.050224E+01 - Norms of Delta G(): 6.846711E+01 8.186863E+01 - Total kmoles of gas = 1.1911235E+01 - Total kmoles of liquid = 4.0004000E+00 - Total New Dimensionless Gibbs Free Energy = -1.2126519632201E+03 - ----------------------------------------------------- - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- Na+ 4.949600E+00 2.985626E-01 -6.651394E+01 -1.015409E+02 - --- Cl- 4.949600E+00 2.985626E-01 -3.686990E+01 -7.177977E+01 - --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.987965E+00 1.998143E+00 -1.994452E+02 -1.241613E+02 - --- OH- 1.203483E-02 1.856836E-03 -9.656442E+01 -9.501463E+01 - --- OH 3.720999E-15 5.741074E-16 -1.260982E+02 -1.279672E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.203483E-02 1.856836E-03 1.425959E+01 -6.646137E-01 1.171404E+02 2.848203E+01 - --- H2O 0 2.256173E-30 2.256173E-30 -1.899120E+02 -1.899120E+02 9.533195E+00 -6.575075E+01 - --- NaCl 0 4.000000E-04 4.000000E-04 -1.100204E+02 -1.100204E+02 -6.636575E+00 6.330022E+01 - --- O2 0 5.819043E-32 5.819043E-32 -9.798165E+01 -9.798165E+01 7.520803E+00 1.655644E+02 - --- NaCl(S) 1 5.000000E-02 4.701037E+00 -1.745168E+02 -1.745168E+02 -7.113295E+01 -1.196154E+00 - --- H2 1 1.860500E-15 2.870537E-16 -5.102155E+01 -5.289048E+01 9.567244E+01 -6.050224E+01 - --- Norms of Delta G(): 6.846711E+01 8.186863E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.5989820E+00 - --- air = 4.0004000E+00 - --- NaCl(S) = 4.7010374E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2126519632201E+03 - --- Increment counter increased, step is accepted: 2 - --- Normal element abundance check - passed --- Get a new basis because NaCl(S) is better than comp Na+ and share nonzero stoic: -1.0 ----------------------------------------------------------------------------- --- Subroutine BASOPT called to reevaluate the components @@ -754,232 +660,230 @@ VCS CALCULATION METHOD --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- NaCl(S) ( 4.7) replaces Na+ ( 0.3) as component 0 - --- N2 ( 4) replaces Cl- ( 0.3) as component 1 - --- H2O(L) ( 2) replaces Cl- ( 0.3) as component 2 - --- Cl- ( 0.3) remains as component 3 - --- OH- ( 0.0019) remains as component 4 - --- OH ( 5.7e-16) remains as component 5 + --- NaCl(S) ( 4.9) replaces Na+ ( 0.05) as component 0 + --- N2 ( 4) replaces Cl- ( 0.05) as component 1 + --- H2O(L) ( 2) replaces Cl- ( 0.05) as component 2 + --- Cl- ( 0.05) remains as component 3 + --- OH- ( 0.013) remains as component 4 + --- OH ( 4.1e-15) remains as component 5 --- CO2 ( 0) remains as component 6 --- Total number of components found = 7 (ne = 11) --- Components: 0 1 2 3 4 5 6 - --- Components Moles: 4.7 4 2 0.299 0.00186 5.74e-16 0 + --- Components Moles: 4.95 4 1.99 0.05 0.0131 4.06e-15 0 --- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2 - --- 7 H+ | 0.00186| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00 - --- 8 H2O | 2.26e-30| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00 - --- 9 NaCl | 0.0004| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 - --- 10 O2 | 5.82e-32| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00 - --- 11 Na+ | 0.299| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 - --- 12 H2 | 2.87e-16| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00 + --- 7 H+ | 0.0131| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00 + --- 8 H2O | 2.27e-22| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00 + --- 9 NaCl | 0.000396| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + --- 10 O2 | 5.76e-32| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00 + --- 11 Na+ | 0.05| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 + --- 12 H2 | 2.03e-15| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00 ----------------------------------------------------------------------------- + --- Subroutine vcs_deltag called for all noncomponents --- MAJOR-MINOR decision is reavaluated: All species are minor except for: --- Major Species : H+ --- Major Species : Na+ --- Major Species : H2 --- --- Element Abundance check passed - --- Subroutine vcs_deltag called for all noncomponents - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 2, Iterations since last evaluation of optimal basis = 0 (all species) + Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-03 -1.8568E-03 2.8482E+01 | Delta damped from -0.0263426 to -0.00185684 due to component 4 ( OH-) going neg - --- H2O 2.2562E-30 1.4835E-28 -6.5751E+01 | Normal Calc - --- NaCl 4.0000E-04 0.0000E+00 6.4496E+01 | Skipped: IC = 0 and DG >0: 6.450E+01 - --- O2 5.8190E-32 0.0000E+00 1.6556E+02 | Skipped: IC = 0 and DG >0: 1.656E+02 - --- Na+ 2.9856E-01 -7.9584E-02 1.1962E+00 | Normal calc: diag adjusted from 5.1597 to 15.0301 due to act coeff - --- H2 2.8705E-16 5.7891E-15 -6.0502E+01 | Normal Calc + --- H+ 1.3127E-02 -1.3127E-02 2.9536E+01 | Delta damped from -0.206003 to -0.0131265 due to component 4 ( OH-) going neg + --- H2O 2.2740E-22 1.0848E-20 -4.7705E+01 | Normal Calc + --- NaCl 3.9597E-04 0.0000E+00 6.4486E+01 | Skipped: IC = 0 and DG >0: 6.449E+01 + --- O2 5.7604E-32 0.0000E+00 1.5850E+02 | Skipped: IC = 0 and DG >0: 1.585E+02 + --- Na+ 5.0000E-02 9.0116E-02 -3.7631E+00 | Normal calc: diag adjusted from 38.1071 to 41.7586 due to act coeff + --- H2 2.0293E-15 3.7474E-14 -5.5401E+01 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-03 1.8568E-04-1.6712E-03 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-30 4.0004E-04 4.0004E-04 | minor species alternative calc - --- NaCl 0 4.0000E-04 4.0000E-14-4.0000E-04 | minor species alternative calc - --- O2 0 5.8190E-32 5.8190E-42-5.8190E-32 | minor species alternative calc - --- Na+ 1 2.9856E-01 2.1898E-01-7.9584E-02 | Normal Major Calc - --- H2 1 2.8705E-16 6.0762E-15 5.7891E-15 | Normal Major Calc - --- NaCl(S) c 4.7010E+00 4.7810E+00 7.9984E-02 | + --- H+ 1 1.3127E-02 1.3127E-03-1.1814E-02 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2740E-22 4.0004E-04 4.0004E-04 | minor species alternative calc + --- NaCl 0 3.9597E-04 3.9597E-14-3.9597E-04 | minor species alternative calc + --- O2 0 5.7604E-32 5.7604E-42-5.7604E-32 | minor species alternative calc + --- Na+ 1 5.0000E-02 1.4012E-01 9.0116E-02 | Normal Major Calc + --- H2 1 2.0293E-15 3.9504E-14 3.7474E-14 | Normal Major Calc + --- NaCl(S) c 4.9496E+00 4.8599E+00-8.9720E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9981E+00 1.9994E+00 1.2711E-03 | - --- Cl- c 2.9856E-01 2.1898E-01-7.9584E-02 | - --- OH- c 1.8568E-03 1.8568E-04-1.6712E-03 | - --- OH c 5.7411E-16 1.2152E-14 1.1578E-14 | + --- H2O(L) c 1.9869E+00 1.9983E+00 1.1414E-02 | + --- Cl- c 5.0000E-02 1.4012E-01 9.0116E-02 | + --- OH- c 1.3127E-02 1.3127E-03-1.1814E-02 | + --- OH c 4.0585E-15 7.9007E-14 7.4949E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2126519632201E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127698981255E+03 - --- subroutine FORCE: Beginning Slope = -0.194894 - --- subroutine FORCE: End Slope = -0.0518668 + --- Total Old Dimensionless Gibbs Free Energy = -1.2120969437601E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2126835377536E+03 + --- subroutine FORCE: Beginning Slope = -0.732663 + --- subroutine FORCE: End Slope = -0.455873 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.701037E+00 4.781021E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.949604E+00 4.859884E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.998143E+00 1.999414E+00 -1.241613E+02 -1.239963E+02 - --- Cl- 2.985626E-01 2.189785E-01 -7.177977E+01 -7.240997E+01 - --- OH- 1.856836E-03 1.856836E-04 -9.501463E+01 -9.735970E+01 - --- OH 5.741074E-16 1.215237E-14 -1.279672E+02 -1.249147E+02 + --- H2O(L) 1.986873E+00 1.998287E+00 -1.237784E+02 -1.238730E+02 + --- Cl- 5.000000E-02 1.401155E-01 -7.425510E+01 -7.310540E+01 + --- OH- 1.312655E-02 1.312655E-03 -9.312026E+01 -9.542293E+01 + --- OH 4.058542E-15 7.900722E-14 -1.260114E+02 -1.230427E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.856836E-03 1.856836E-04 -6.646137E-01 -3.742466E+00 2.848203E+01 2.289408E+01 - --- H2O 0 2.256173E-30 4.000400E-04 -1.899120E+02 -1.294721E+02 -6.575075E+01 -5.475837E+00 - --- NaCl 0 4.000000E-04 4.000001E-14 -1.100204E+02 -1.330463E+02 6.449638E+01 4.147053E+01 - --- O2 0 5.819043E-32 5.819045E-42 -9.798165E+01 -1.210075E+02 1.655644E+02 1.306588E+02 - --- Na+ 1 2.985626E-01 2.189785E-01 -1.015409E+02 -1.021718E+02 1.196154E+00 -6.498080E-02 - --- H2 1 2.870537E-16 6.076184E-15 -5.289048E+01 -4.983802E+01 -6.050224E+01 -5.167490E+01 - --- Norms of Delta G(): 8.202408E+01 6.057494E+01 + --- H+ 1 1.312655E-02 1.312655E-03 -1.122536E+00 -2.548359E+00 2.953561E+01 2.590174E+01 + --- H2O 0 2.274041E-22 4.000396E-04 -1.714835E+02 -1.294721E+02 -4.770505E+01 -5.599064E+00 + --- NaCl 0 3.959683E-04 3.959685E-14 -1.100305E+02 -1.330564E+02 6.448625E+01 4.146040E+01 + --- O2 0 5.760392E-32 5.760388E-42 -9.799178E+01 -1.210176E+02 1.584970E+02 1.234070E+02 + --- Na+ 1 5.000000E-02 1.401155E-01 -1.040248E+02 -1.028675E+02 -3.763099E+00 -1.456082E+00 + --- H2 1 2.029271E-15 3.950361E-14 -5.093472E+01 -4.796600E+01 -5.540070E+01 -4.630530E+01 + --- Norms of Delta G(): 7.693210E+01 5.744100E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4377426E+00 + --- NaCl_electrolyte = 2.2811437E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 4.7810215E+00 + --- NaCl(S) = 4.8598845E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2126519632201E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127698981255E+03 - --- Increment counter increased, step is accepted: 3 + --- Total Old Dimensionless Gibbs Free Energy = -1.2120969437601E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2126835377536E+03 + --- Increment counter increased, step is accepted: 2 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 3, Iterations since last evaluation of optimal basis = 1 (only major species) + Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-04 -1.8568E-04 2.2894E+01 | Delta damped from -0.0021253 to -0.000185684 due to component 4 ( OH-) going neg - --- H2O 4.0004E-04 2.1906E-03 -5.4758E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff - --- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01 - --- O2 5.8190E-42 0.0000E+00 1.3066E+02 | Skipped: IC = 0 and DG >0: 1.307E+02 - --- Na+ 2.1898E-01 3.9724E-03 -6.4981E-02 | Normal calc: diag adjusted from 7.49245 to 16.3579 due to act coeff - --- H2 6.0762E-15 1.0466E-13 -5.1675E+01 | Normal calc: diag adjusted from 4.93731e+14 to 4.93731e+14 due to act coeff + --- H+ 1.3127E-03 -1.3127E-03 2.5902E+01 | Delta damped from -0.0170301 to -0.00131265 due to component 4 ( OH-) going neg + --- H2O 4.0004E-04 2.2400E-03 -5.5991E+00 | Normal calc: diag adjusted from 2499.56 to 2499.6 due to act coeff + --- NaCl 3.9597E-14 0.0000E+00 4.1460E+01 | Skipped: IC = 0 and DG >0: 4.146E+01 + --- O2 5.7604E-42 0.0000E+00 1.2341E+02 | Skipped: IC = 0 and DG >0: 1.234E+02 + --- Na+ 1.4012E-01 7.3291E-02 -1.4561E+00 | Normal calc: diag adjusted from 12.5204 to 19.867 due to act coeff + --- H2 3.9504E-14 6.0974E-13 -4.6305E+01 | Normal calc: diag adjusted from 7.59424e+13 to 7.59424e+13 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-04 1.8568E-05-1.6712E-04 | initial nonpos kmoles= 0.000E+00 + --- H+ 1 1.3127E-03 1.3127E-04-1.1814E-03 | initial nonpos kmoles= 0.000E+00 --- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered - --- NaCl 0 4.0000E-14 4.0000E-14 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-42 5.8190E-42 0.0000E+00 | minor species not considered - --- Na+ 1 2.1898E-01 2.2295E-01 3.9724E-03 | Normal Major Calc - --- H2 1 6.0762E-15 1.1074E-13 1.0466E-13 | Normal Major Calc - --- NaCl(S) c 4.7810E+00 4.7770E+00-3.9724E-03 | + --- NaCl 0 3.9597E-14 3.9597E-14 0.0000E+00 | minor species not considered + --- O2 0 5.7604E-42 5.7604E-42 0.0000E+00 | minor species not considered + --- Na+ 1 1.4012E-01 2.1341E-01 7.3291E-02 | Normal Major Calc + --- H2 1 3.9504E-14 6.4925E-13 6.0974E-13 | Normal Major Calc + --- NaCl(S) c 4.8599E+00 4.7866E+00-7.3291E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9994E+00 1.9996E+00 1.6712E-04 | - --- Cl- c 2.1898E-01 2.2295E-01 3.9724E-03 | - --- OH- c 1.8568E-04 1.8568E-05-1.6712E-04 | - --- OH c 1.2152E-14 2.2148E-13 2.0932E-13 | + --- H2O(L) c 1.9983E+00 1.9995E+00 1.1814E-03 | + --- Cl- c 1.4012E-01 2.1341E-01 7.3291E-02 | + --- OH- c 1.3127E-03 1.3127E-04-1.1814E-03 | + --- OH c 7.9007E-14 1.2985E-12 1.2195E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127698981255E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127736125993E+03 - --- subroutine FORCE: Beginning Slope = -0.00408408 - --- subroutine FORCE: End Slope = -0.00307298 + --- Total Old Dimensionless Gibbs Free Energy = -1.2126835377536E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127705059142E+03 + --- subroutine FORCE: Beginning Slope = -0.137318 + --- subroutine FORCE: End Slope = -0.037668 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.781021E+00 4.777049E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.859884E+00 4.786593E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.999414E+00 1.999581E+00 -1.239963E+02 -1.240030E+02 - --- Cl- 2.189785E-01 2.229509E-01 -7.240997E+01 -7.237856E+01 - --- OH- 1.856836E-04 1.856836E-05 -9.735970E+01 -9.966051E+01 - --- OH 1.215237E-14 2.214765E-13 -1.249147E+02 -1.220119E+02 + --- H2O(L) 1.998287E+00 1.999469E+00 -1.238730E+02 -1.239862E+02 + --- Cl- 1.401155E-01 2.134070E-01 -7.310540E+01 -7.245606E+01 + --- OH- 1.312655E-03 1.312655E-04 -9.542293E+01 -9.770873E+01 + --- OH 7.900722E-14 1.298492E-12 -1.230427E+02 -1.202433E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.856836E-04 1.856836E-05 -3.742466E+00 -6.006354E+00 2.289408E+01 1.833616E+01 - --- H2O 0 4.000400E-04 4.000400E-04 -1.294721E+02 -1.294721E+02 -5.475837E+00 -5.469064E+00 - --- NaCl 0 4.000001E-14 4.000001E-14 -1.330463E+02 -1.330463E+02 4.147053E+01 4.147053E+01 - --- O2 0 5.819045E-42 5.819045E-42 -1.210075E+02 -1.210075E+02 1.306588E+02 1.190340E+02 - --- Na+ 1 2.189785E-01 2.229509E-01 -1.021718E+02 -1.021404E+02 -6.498080E-02 -2.197244E-03 - --- H2 1 6.076184E-15 1.107383E-13 -4.983802E+01 -4.693523E+01 -5.167490E+01 -4.295298E+01 - --- Norms of Delta G(): 6.057494E+01 5.492418E+01 + --- H+ 1 1.312655E-03 1.312655E-04 -2.548359E+00 -4.143415E+00 2.590174E+01 2.213408E+01 + --- H2O 0 4.000396E-04 4.000396E-04 -1.294721E+02 -1.294721E+02 -5.599064E+00 -5.485865E+00 + --- NaCl 0 3.959685E-14 3.959685E-14 -1.330564E+02 -1.330564E+02 4.146040E+01 4.146040E+01 + --- O2 0 5.760388E-42 5.760388E-42 -1.210176E+02 -1.210176E+02 1.234070E+02 1.119829E+02 + --- Na+ 1 1.401155E-01 2.134070E-01 -1.028675E+02 -1.022179E+02 -1.456082E+00 -1.571674E-01 + --- H2 1 3.950361E-14 6.492458E-13 -4.796600E+01 -4.516658E+01 -4.630530E+01 -3.768065E+01 + --- Norms of Delta G(): 5.744100E+01 5.195994E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4455204E+00 + --- NaCl_electrolyte = 2.4265453E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 4.7770491E+00 + --- NaCl(S) = 4.7865930E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127698981255E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127736125993E+03 - --- Increment counter increased, step is accepted: 4 + --- Total Old Dimensionless Gibbs Free Energy = -1.2126835377536E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127705059142E+03 + --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species) + Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-05 -1.8568E-05 1.8336E+01 | Delta damped from -0.000170234 to -1.85684e-05 due to component 4 ( OH-) going neg - --- H2O 4.0004E-04 2.1879E-03 -5.4691E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff - --- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01 - --- O2 5.8190E-42 0.0000E+00 1.1903E+02 | Skipped: IC = 0 and DG >0: 1.190E+02 - --- Na+ 2.2295E-01 1.3515E-04 -2.1972E-03 | Normal calc: diag adjusted from 7.33494 to 16.2576 due to act coeff - --- H2 1.1074E-13 1.5855E-12 -4.2953E+01 | Normal calc: diag adjusted from 2.70909e+13 to 2.70909e+13 due to act coeff + --- H+ 1.3127E-04 -1.3127E-04 2.2134E+01 | Delta damped from -0.00145263 to -0.000131265 due to component 4 ( OH-) going neg + --- H2O 4.0004E-04 2.1946E-03 -5.4859E+00 | Normal calc: diag adjusted from 2499.59 to 2499.69 due to act coeff + --- NaCl 3.9597E-14 0.0000E+00 4.1460E+01 | Skipped: IC = 0 and DG >0: 4.146E+01 + --- O2 5.7604E-42 0.0000E+00 1.1198E+02 | Skipped: IC = 0 and DG >0: 1.120E+02 + --- Na+ 2.1341E-01 9.5232E-03 -1.5717E-01 | Normal calc: diag adjusted from 7.72333 to 16.5036 due to act coeff + --- H2 6.4925E-13 8.1547E-12 -3.7681E+01 | Normal calc: diag adjusted from 4.62075e+12 to 4.62075e+12 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-05 1.8568E-06-1.6712E-05 | initial nonpos kmoles= 0.000E+00 + --- H+ 1 1.3127E-04 1.3127E-05-1.1814E-04 | initial nonpos kmoles= 0.000E+00 --- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered - --- NaCl 0 4.0000E-14 4.0000E-14 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-42 5.8190E-42 0.0000E+00 | minor species not considered - --- Na+ 1 2.2295E-01 2.2309E-01 1.3515E-04 | Normal Major Calc - --- H2 1 1.1074E-13 1.6963E-12 1.5855E-12 | Normal Major Calc - --- NaCl(S) c 4.7770E+00 4.7769E+00-1.3515E-04 | + --- NaCl 0 3.9597E-14 3.9597E-14 0.0000E+00 | minor species not considered + --- O2 0 5.7604E-42 5.7604E-42 0.0000E+00 | minor species not considered + --- Na+ 1 2.1341E-01 2.2293E-01 9.5232E-03 | Normal Major Calc + --- H2 1 6.4925E-13 8.8039E-12 8.1547E-12 | Normal Major Calc + --- NaCl(S) c 4.7866E+00 4.7771E+00-9.5232E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9996E+00 1.9996E+00 1.6712E-05 | - --- Cl- c 2.2295E-01 2.2309E-01 1.3515E-04 | - --- OH- c 1.8568E-05 1.8568E-06-1.6712E-05 | - --- OH c 2.2148E-13 3.3925E-12 3.1710E-12 | + --- H2O(L) c 1.9995E+00 1.9996E+00 1.1814E-04 | + --- Cl- c 2.1341E-01 2.2293E-01 9.5232E-03 | + --- OH- c 1.3127E-04 1.3127E-05-1.1814E-04 | + --- OH c 1.2985E-12 1.7608E-11 1.6309E-11 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127736125993E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127738943279E+03 - --- subroutine FORCE: Beginning Slope = -0.000306722 - --- subroutine FORCE: End Slope = -0.00022952 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127705059142E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127737105506E+03 + --- subroutine FORCE: Beginning Slope = -0.00411164 + --- subroutine FORCE: End Slope = -0.00210899 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.777049E+00 4.776914E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.786593E+00 4.777070E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.999581E+00 1.999598E+00 -1.240030E+02 -1.240032E+02 - --- Cl- 2.229509E-01 2.230861E-01 -7.237856E+01 -7.237756E+01 - --- OH- 1.856836E-05 1.856836E-06 -9.966051E+01 -1.019630E+02 - --- OH 2.214765E-13 3.392502E-12 -1.220119E+02 -1.192829E+02 + --- H2O(L) 1.999469E+00 1.999587E+00 -1.239862E+02 -1.240030E+02 + --- Cl- 2.134070E-01 2.229302E-01 -7.245606E+01 -7.237877E+01 + --- OH- 1.312655E-04 1.312655E-05 -9.770873E+01 -1.000073E+02 + --- OH 1.298492E-12 1.760783E-11 -1.202433E+02 -1.176361E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.856836E-05 1.856836E-06 -6.006354E+00 -8.307619E+00 1.833616E+01 1.373258E+01 - --- H2O 0 4.000400E-04 4.000400E-04 -1.294721E+02 -1.294721E+02 -5.469064E+00 -5.468858E+00 - --- NaCl 0 4.000001E-14 4.000001E-14 -1.330463E+02 -1.330463E+02 4.147053E+01 4.147053E+01 - --- O2 0 5.819045E-42 5.819045E-42 -1.210075E+02 -1.210075E+02 1.190340E+02 1.081176E+02 - --- Na+ 1 2.229509E-01 2.230861E-01 -1.021404E+02 -1.021394E+02 -2.197244E-03 -2.001684E-04 - --- H2 1 1.107383E-13 1.696251E-12 -4.693523E+01 -4.420622E+01 -4.295298E+01 -3.476554E+01 - --- Norms of Delta G(): 5.492418E+01 4.972651E+01 + --- H+ 1 1.312655E-04 1.312655E-05 -4.143415E+00 -6.353376E+00 2.213408E+01 1.764226E+01 + --- H2O 0 4.000396E-04 4.000396E-04 -1.294721E+02 -1.294721E+02 -5.485865E+00 -5.469115E+00 + --- NaCl 0 3.959685E-14 3.959685E-14 -1.330564E+02 -1.330564E+02 4.146040E+01 4.146040E+01 + --- O2 0 5.760388E-42 5.760388E-42 -1.210176E+02 -1.210176E+02 1.119829E+02 1.015209E+02 + --- Na+ 1 2.134070E-01 2.229302E-01 -1.022179E+02 -1.021406E+02 -1.571674E-01 -2.598987E-03 + --- H2 1 6.492458E-13 8.803914E-12 -4.516658E+01 -4.255944E+01 -3.768065E+01 -2.982573E+01 + --- Norms of Delta G(): 5.195994E+01 4.700388E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4457740E+00 + --- NaCl_electrolyte = 2.4454736E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 4.7769139E+00 + --- NaCl(S) = 4.7770698E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127736125993E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127738943279E+03 - --- Increment counter increased, step is accepted: 5 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127705059142E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127737105506E+03 + --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed @@ -987,68 +891,68 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 5, Iterations since last evaluation of optimal basis = 3 (all species) + Iteration = 4, Iterations since last evaluation of optimal basis = 3 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-06 -1.8568E-06 1.3733E+01 | Delta damped from -1.27496e-05 to -1.85684e-06 due to component 4 ( OH-) going neg - --- H2O 4.0004E-04 2.1878E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff - --- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01 - --- O2 5.8190E-42 0.0000E+00 1.0812E+02 | Skipped: IC = 0 and DG >0: 1.081E+02 - --- Na+ 2.2309E-01 1.2315E-05 -2.0017E-04 | Normal calc: diag adjusted from 7.32967 to 16.2542 due to act coeff - --- H2 1.6963E-12 1.9657E-11 -3.4766E+01 | Normal calc: diag adjusted from 1.76861e+12 to 1.76861e+12 due to act coeff + --- H+ 1.3127E-05 -1.3127E-05 1.7642E+01 | Delta damped from -0.00011579 to -1.31265e-05 due to component 4 ( OH-) going neg + --- H2O 4.0004E-04 2.1879E-03 -5.4691E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff + --- NaCl 3.9597E-14 0.0000E+00 4.1460E+01 | Skipped: IC = 0 and DG >0: 4.146E+01 + --- O2 5.7604E-42 0.0000E+00 1.0152E+02 | Skipped: IC = 0 and DG >0: 1.015E+02 + --- Na+ 2.2293E-01 1.5986E-04 -2.5990E-03 | Normal calc: diag adjusted from 7.33574 to 16.2581 due to act coeff + --- H2 8.8039E-12 8.7528E-11 -2.9826E+01 | Normal calc: diag adjusted from 3.40758e+11 to 3.40758e+11 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-06 1.8568E-07-1.6712E-06 | initial nonpos kmoles= 0.000E+00 + --- H+ 1 1.3127E-05 1.3127E-06-1.1814E-05 | initial nonpos kmoles= 0.000E+00 --- H2O 0 4.0004E-04 4.0004E-02 3.9604E-02 | minor species alternative calc - --- NaCl 0 4.0000E-14 4.0000E-24-4.0000E-14 | minor species alternative calc - --- O2 0 5.8190E-42 5.8190E-52-5.8190E-42 | minor species alternative calc - --- Na+ 1 2.2309E-01 2.2310E-01 1.2315E-05 | Normal Major Calc - --- H2 1 1.6963E-12 2.1353E-11 1.9657E-11 | Normal Major Calc - --- NaCl(S) c 4.7769E+00 4.7769E+00-1.2315E-05 | + --- NaCl 0 3.9597E-14 3.9597E-24-3.9597E-14 | minor species alternative calc + --- O2 0 5.7604E-42 5.7604E-52-5.7604E-42 | minor species alternative calc + --- Na+ 1 2.2293E-01 2.2309E-01 1.5986E-04 | Normal Major Calc + --- H2 1 8.8039E-12 9.6332E-11 8.7528E-11 | Normal Major Calc + --- NaCl(S) c 4.7771E+00 4.7769E+00-1.5986E-04 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9996E+00 1.9600E+00-3.9602E-02 | - --- Cl- c 2.2309E-01 2.2310E-01 1.2315E-05 | - --- OH- c 1.8568E-06 1.8568E-07-1.6712E-06 | - --- OH c 3.3925E-12 4.2707E-11 3.9314E-11 | + --- H2O(L) c 1.9996E+00 1.9600E+00-3.9592E-02 | + --- Cl- c 2.2293E-01 2.2309E-01 1.5986E-04 | + --- OH- c 1.3127E-05 1.3127E-06-1.1814E-05 | + --- OH c 1.7608E-11 1.9266E-10 1.7506E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127738943279E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128459151035E+03 - --- subroutine FORCE: Beginning Slope = -0.216611 - --- subroutine FORCE: End Slope = -0.0342834 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127737105506E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128459024040E+03 + --- subroutine FORCE: Beginning Slope = -0.216807 + --- subroutine FORCE: End Slope = -0.0344129 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776914E+00 4.776902E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.777070E+00 4.776910E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305518E+01 - --- H2O(L) 1.999598E+00 1.959996E+00 -1.240032E+02 -1.240115E+02 - --- Cl- 2.230861E-01 2.230984E-01 -7.237756E+01 -7.234096E+01 - --- OH- 1.856836E-06 1.856836E-07 -1.019630E+02 -1.042436E+02 - --- OH 3.392502E-12 4.270656E-11 -1.192829E+02 -1.167600E+02 + --- H2O(L) 1.999587E+00 1.959995E+00 -1.240030E+02 -1.240115E+02 + --- Cl- 2.229302E-01 2.230901E-01 -7.237877E+01 -7.234102E+01 + --- OH- 1.312655E-05 1.312655E-06 -1.000073E+02 -1.022879E+02 + --- OH 1.760783E-11 1.926633E-10 -1.176361E+02 -1.152534E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02 - --- H+ 1 1.856836E-06 1.856836E-07 -8.307619E+00 -1.054623E+01 1.373258E+01 9.221604E+00 - --- H2O 0 4.000400E-04 4.000400E-02 -1.294721E+02 -1.248768E+02 -5.468858E+00 -8.652905E-01 - --- NaCl 0 4.000001E-14 4.000004E-24 -1.330463E+02 -1.560820E+02 4.147053E+01 1.843483E+01 - --- O2 0 5.819045E-42 5.819042E-52 -1.210075E+02 -1.440432E+02 1.081176E+02 7.497368E+01 - --- Na+ 1 2.230861E-01 2.230984E-01 -1.021394E+02 -1.021028E+02 -2.001684E-04 7.301010E-02 - --- H2 1 1.696251E-12 2.135328E-11 -4.420622E+01 -4.168329E+01 -3.476554E+01 -2.718025E+01 - --- Norms of Delta G(): 4.972651E+01 3.362899E+01 + --- H+ 1 1.312655E-05 1.312655E-06 -6.353376E+00 -8.590552E+00 1.764226E+01 1.313303E+01 + --- H2O 0 4.000396E-04 4.000396E-02 -1.294721E+02 -1.248768E+02 -5.469115E+00 -8.653044E-01 + --- NaCl 0 3.959685E-14 3.959684E-24 -1.330564E+02 -1.560921E+02 4.146040E+01 1.842469E+01 + --- O2 0 5.760388E-42 5.760391E-52 -1.210176E+02 -1.440533E+02 1.015209E+02 6.893721E+01 + --- Na+ 1 2.229302E-01 2.230901E-01 -1.021406E+02 -1.021029E+02 -2.598987E-03 7.288686E-02 + --- H2 1 8.803914E-12 9.633163E-11 -4.255944E+01 -4.017669E+01 -2.982573E+01 -2.266050E+01 + --- Norms of Delta G(): 4.700388E+01 3.103368E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4061930E+00 + --- NaCl_electrolyte = 2.4061775E+00 --- air = 4.0400040E+00 - --- NaCl(S) = 4.7769016E+00 + --- NaCl(S) = 4.7769099E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127738943279E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128459151035E+03 - --- Increment counter increased, step is accepted: 6 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127737105506E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128459024040E+03 + --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: @@ -1056,202 +960,202 @@ VCS CALCULATION METHOD --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 6, Iterations since last evaluation of optimal basis = 4 (only major species) + Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-07 -1.8568E-07 9.2216E+00 | Delta damped from -8.5615e-07 to -1.85684e-07 due to component 4 ( OH-) going neg - --- H2O 4.0004E-02 3.4662E-02 -8.6529E-01 | Normal calc: diag adjusted from 24.8446 to 24.9634 due to act coeff - --- NaCl 4.0000E-24 0.0000E+00 1.8435E+01 | Skipped: IC = 0 and DG >0: 1.843E+01 - --- O2 5.8190E-52 0.0000E+00 7.4974E+01 | Skipped: IC = 0 and DG >0: 7.497E+01 - --- Na+ 2.2310E-01 -4.4319E-03 7.3010E-02 | Normal calc: diag adjusted from 7.30228 to 16.4739 due to act coeff - --- H2 2.1353E-11 1.9346E-10 -2.7180E+01 | Normal calc: diag adjusted from 1.40494e+11 to 1.40494e+11 due to act coeff + --- H+ 1.3127E-06 -1.3127E-06 1.3133E+01 | Delta damped from -8.61956e-06 to -1.31265e-06 due to component 4 ( OH-) going neg + --- H2O 4.0004E-02 3.4663E-02 -8.6530E-01 | Normal calc: diag adjusted from 24.8446 to 24.9634 due to act coeff + --- NaCl 3.9597E-24 0.0000E+00 1.8425E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 + --- O2 5.7604E-52 0.0000E+00 6.8937E+01 | Skipped: IC = 0 and DG >0: 6.894E+01 + --- Na+ 2.2309E-01 -4.4243E-03 7.2887E-02 | Normal calc: diag adjusted from 7.3026 to 16.4741 due to act coeff + --- H2 9.6332E-11 7.2764E-10 -2.2660E+01 | Normal calc: diag adjusted from 3.11424e+10 to 3.11424e+10 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-07 1.8568E-08-1.6712E-07 | initial nonpos kmoles= 0.000E+00 - --- H2O 1 4.0004E-02 7.4666E-02 3.4662E-02 | Normal Major Calc - --- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered - --- Na+ 1 2.2310E-01 2.1867E-01-4.4319E-03 | Normal Major Calc - --- H2 1 2.1353E-11 2.1482E-10 1.9346E-10 | Normal Major Calc - --- NaCl(S) c 4.7769E+00 4.7813E+00 4.4319E-03 | + --- H+ 1 1.3127E-06 1.3127E-07-1.1814E-06 | initial nonpos kmoles= 0.000E+00 + --- H2O 1 4.0004E-02 7.4667E-02 3.4663E-02 | Normal Major Calc + --- NaCl 0 3.9597E-24 3.9597E-24 0.0000E+00 | minor species not considered + --- O2 0 5.7604E-52 5.7604E-52 0.0000E+00 | minor species not considered + --- Na+ 1 2.2309E-01 2.1867E-01-4.4243E-03 | Normal Major Calc + --- H2 1 9.6332E-11 8.2397E-10 7.2764E-10 | Normal Major Calc + --- NaCl(S) c 4.7769E+00 4.7813E+00 4.4243E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9600E+00 1.9253E+00-3.4662E-02 | - --- Cl- c 2.2310E-01 2.1867E-01-4.4319E-03 | - --- OH- c 1.8568E-07 1.8568E-08-1.6712E-07 | - --- OH c 4.2707E-11 4.2963E-10 3.8692E-10 | + --- Cl- c 2.2309E-01 2.1867E-01-4.4243E-03 | + --- OH- c 1.3127E-06 1.3127E-07-1.1814E-06 | + --- OH c 1.9266E-10 1.6479E-09 1.4553E-09 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128459151035E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128644460760E+03 - --- subroutine FORCE: Beginning Slope = -0.0303181 - --- subroutine FORCE: End Slope = -0.00897844 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128459024040E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128644454499E+03 + --- subroutine FORCE: Beginning Slope = -0.0303319 + --- subroutine FORCE: End Slope = -0.00898719 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.776902E+00 4.781333E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.776910E+00 4.781334E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.305518E+01 -2.306372E+01 - --- H2O(L) 1.959996E+00 1.925334E+00 -1.240115E+02 -1.240106E+02 - --- Cl- 2.230984E-01 2.186665E-01 -7.234096E+01 -7.234504E+01 - --- OH- 1.856836E-07 1.856836E-08 -1.042436E+02 -1.065286E+02 - --- OH 4.270656E-11 4.296315E-10 -1.167600E+02 -1.144599E+02 + --- H2O(L) 1.959995E+00 1.925333E+00 -1.240115E+02 -1.240106E+02 + --- Cl- 2.230901E-01 2.186658E-01 -7.234102E+01 -7.234505E+01 + --- OH- 1.312655E-06 1.312655E-07 -1.022879E+02 -1.045728E+02 + --- OH 1.926633E-10 1.647945E-09 -1.152534E+02 -1.131156E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082185E+02 - --- H+ 1 1.856836E-07 1.856836E-08 -1.054623E+01 -1.283589E+01 9.221604E+00 4.646055E+00 - --- H2O 1 4.000400E-02 7.466634E-02 -1.248768E+02 -1.242613E+02 -8.652905E-01 -2.507119E-01 - --- NaCl 0 4.000004E-24 4.000004E-24 -1.560820E+02 -1.560905E+02 1.843483E+01 1.842628E+01 - --- O2 0 5.819042E-52 5.819042E-52 -1.440432E+02 -1.440517E+02 7.497368E+01 6.576686E+01 - --- Na+ 1 2.230984E-01 2.186665E-01 -1.021028E+02 -1.021069E+02 7.301010E-02 6.484793E-02 - --- H2 1 2.135328E-11 2.148157E-10 -4.168329E+01 -3.938325E+01 -2.718025E+01 -2.028201E+01 - --- Norms of Delta G(): 3.362899E+01 2.914853E+01 + --- H+ 1 1.312655E-06 1.312655E-07 -8.590552E+00 -1.088013E+01 1.313303E+01 8.557572E+00 + --- H2O 1 4.000396E-02 7.466684E-02 -1.248768E+02 -1.242613E+02 -8.653044E-01 -2.507065E-01 + --- NaCl 0 3.959684E-24 3.959684E-24 -1.560921E+02 -1.561006E+02 1.842469E+01 1.841615E+01 + --- O2 0 5.760391E-52 5.760391E-52 -1.440533E+02 -1.440619E+02 6.893721E+01 6.037931E+01 + --- Na+ 1 2.230901E-01 2.186658E-01 -1.021029E+02 -1.021069E+02 7.288686E-02 6.483724E-02 + --- H2 1 9.633163E-11 8.239725E-10 -4.017669E+01 -3.803890E+01 -2.266050E+01 -1.624894E+01 + --- Norms of Delta G(): 3.103368E+01 2.683947E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3626667E+00 - --- air = 4.0746663E+00 - --- NaCl(S) = 4.7813335E+00 + --- NaCl_electrolyte = 2.3626648E+00 + --- air = 4.0746668E+00 + --- NaCl(S) = 4.7813342E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128459151035E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128644460760E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128459024040E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128644454499E+03 + --- Increment counter increased, step is accepted: 6 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.3127E-07 -1.3127E-07 8.5576E+00 | Delta damped from -5.61657e-07 to -1.31265e-07 due to component 4 ( OH-) going neg + --- H2O 7.4667E-02 1.8760E-02 -2.5071E-01 | Normal calc: diag adjusted from 13.2435 to 13.3639 due to act coeff + --- NaCl 3.9597E-24 0.0000E+00 1.8416E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 + --- O2 5.7604E-52 0.0000E+00 6.0379E+01 | Skipped: IC = 0 and DG >0: 6.038E+01 + --- Na+ 2.1867E-01 -3.8634E-03 6.4837E-02 | Normal calc: diag adjusted from 7.45338 to 16.7825 due to act coeff + --- H2 8.2397E-10 4.4629E-09 -1.6249E+01 | Normal calc: diag adjusted from 3.6409e+09 to 3.6409e+09 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.3127E-07 1.3127E-08-1.1814E-07 | initial nonpos kmoles= 0.000E+00 + --- H2O 1 7.4667E-02 9.3427E-02 1.8760E-02 | Normal Major Calc + --- NaCl 0 3.9597E-24 3.9597E-24 0.0000E+00 | minor species not considered + --- O2 0 5.7604E-52 5.7604E-52 0.0000E+00 | minor species not considered + --- Na+ 1 2.1867E-01 2.1480E-01-3.8634E-03 | Normal Major Calc + --- H2 1 8.2397E-10 5.2869E-09 4.4629E-09 | Normal Major Calc + --- NaCl(S) c 4.7813E+00 4.7852E+00 3.8634E-03 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9253E+00 1.9066E+00-1.8760E-02 | + --- Cl- c 2.1867E-01 2.1480E-01-3.8634E-03 | + --- OH- c 1.3127E-07 1.3127E-08-1.1814E-07 | + --- OH c 1.6479E-09 1.0574E-08 8.9258E-09 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -1.2128644454499E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672368083E+03 + --- subroutine FORCE: Beginning Slope = -0.00495483 + --- subroutine FORCE: End Slope = -0.000784316 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.781334E+00 4.785198E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306372E+01 -2.306831E+01 + --- H2O(L) 1.925333E+00 1.906573E+00 -1.240106E+02 -1.240072E+02 + --- Cl- 2.186658E-01 2.148024E-01 -7.234505E+01 -7.235975E+01 + --- OH- 1.312655E-07 1.312655E-08 -1.045728E+02 -1.068664E+02 + --- OH 1.647945E-09 1.057373E-08 -1.131156E+02 -1.112613E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082185E+02 -5.082231E+02 + --- H+ 1 1.312655E-07 1.312655E-08 -1.088013E+01 -1.319060E+01 8.557572E+00 3.950186E+00 + --- H2O 1 7.466684E-02 9.342684E-02 -1.242613E+02 -1.240417E+02 -2.507065E-01 -3.448382E-02 + --- NaCl 0 3.959684E-24 3.959684E-24 -1.561006E+02 -1.561052E+02 1.841615E+01 1.841156E+01 + --- O2 0 5.760391E-52 5.760391E-52 -1.440619E+02 -1.440665E+02 6.037931E+01 5.296437E+01 + --- Na+ 1 2.186658E-01 2.148024E-01 -1.021069E+02 -1.021216E+02 6.483724E-02 3.543137E-02 + --- H2 1 8.239725E-10 5.286865E-09 -3.803890E+01 -3.618465E+01 -1.624894E+01 -1.069284E+01 + --- Norms of Delta G(): 2.683947E+01 2.336005E+01 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3361779E+00 + --- air = 4.0934269E+00 + --- NaCl(S) = 4.7851976E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128644454499E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128672368083E+03 --- Increment counter increased, step is accepted: 7 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species) + Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-08 -1.8568E-08 4.6461E+00 | Delta damped from -4.31348e-08 to -1.85684e-08 due to component 4 ( OH-) going neg - --- H2O 7.4666E-02 1.8760E-02 -2.5071E-01 | Normal calc: diag adjusted from 13.2436 to 13.364 due to act coeff - --- NaCl 4.0000E-24 0.0000E+00 1.8426E+01 | Skipped: IC = 0 and DG >0: 1.843E+01 - --- O2 5.8190E-52 0.0000E+00 6.5767E+01 | Skipped: IC = 0 and DG >0: 6.577E+01 - --- Na+ 2.1867E-01 -3.8640E-03 6.4848E-02 | Normal calc: diag adjusted from 7.45334 to 16.7825 due to act coeff - --- H2 2.1482E-10 1.4523E-09 -2.0282E+01 | Normal calc: diag adjusted from 1.39655e+10 to 1.39655e+10 due to act coeff + --- H+ 1.3127E-08 -1.3127E-08 3.9502E+00 | Delta damped from -2.59261e-08 to -1.31265e-08 due to component 4 ( OH-) going neg + --- H2O 9.3427E-02 3.2303E-03 -3.4484E-02 | Normal calc: diag adjusted from 10.5557 to 10.675 due to act coeff + --- NaCl 3.9597E-24 0.0000E+00 1.8412E+01 | Skipped: IC = 0 and DG >0: 1.841E+01 + --- O2 5.7604E-52 0.0000E+00 5.2964E+01 | Skipped: IC = 0 and DG >0: 5.296E+01 + --- Na+ 2.1480E-01 -2.0852E-03 3.5431E-02 | Normal calc: diag adjusted from 7.59869 to 16.9922 due to act coeff + --- H2 5.2869E-09 1.8844E-08 -1.0693E+01 | Normal calc: diag adjusted from 5.67444e+08 to 5.67444e+08 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-08 1.8568E-09-1.6712E-08 | initial nonpos kmoles= 0.000E+00 - --- H2O 1 7.4666E-02 9.3427E-02 1.8760E-02 | Normal Major Calc - --- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered - --- Na+ 1 2.1867E-01 2.1480E-01-3.8640E-03 | Normal Major Calc - --- H2 1 2.1482E-10 1.6671E-09 1.4523E-09 | Normal Major Calc - --- NaCl(S) c 4.7813E+00 4.7852E+00 3.8640E-03 | + --- H+ 1 1.3127E-08 1.3127E-09-1.1814E-08 | initial nonpos kmoles= 0.000E+00 + --- H2O 1 9.3427E-02 9.6657E-02 3.2303E-03 | Normal Major Calc + --- NaCl 0 3.9597E-24 3.9597E-24 0.0000E+00 | minor species not considered + --- O2 0 5.7604E-52 5.7604E-52 0.0000E+00 | minor species not considered + --- Na+ 1 2.1480E-01 2.1272E-01-2.0852E-03 | Normal Major Calc + --- H2 1 5.2869E-09 2.4131E-08 1.8844E-08 | Normal Major Calc + --- NaCl(S) c 4.7852E+00 4.7873E+00 2.0852E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9253E+00 1.9066E+00-1.8760E-02 | - --- Cl- c 2.1867E-01 2.1480E-01-3.8640E-03 | - --- OH- c 1.8568E-08 1.8568E-09-1.6712E-08 | - --- OH c 4.2963E-10 3.3342E-09 2.9046E-09 | + --- H2O(L) c 1.9066E+00 1.9033E+00-3.2304E-03 | + --- Cl- c 2.1480E-01 2.1272E-01-2.0852E-03 | + --- OH- c 1.3127E-08 1.3127E-09-1.1814E-08 | + --- OH c 1.0574E-08 4.8261E-08 3.7688E-08 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128644460760E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672367815E+03 - --- subroutine FORCE: Beginning Slope = -0.00495411 - --- subroutine FORCE: End Slope = -0.000783901 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672368083E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673430854E+03 + --- subroutine FORCE: Beginning Slope = -0.000185523 + --- subroutine FORCE: End Slope = -2.75894e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.781333E+00 4.785197E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306372E+01 -2.306831E+01 - --- H2O(L) 1.925334E+00 1.906573E+00 -1.240106E+02 -1.240072E+02 - --- Cl- 2.186665E-01 2.148025E-01 -7.234504E+01 -7.235975E+01 - --- OH- 1.856836E-08 1.856836E-09 -1.065286E+02 -1.088222E+02 - --- OH 4.296315E-10 3.334227E-09 -1.144599E+02 -1.124155E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082185E+02 -5.082231E+02 - --- H+ 1 1.856836E-08 1.856836E-09 -1.283589E+01 -1.514637E+01 4.646055E+00 3.866207E-02 - --- H2O 1 7.466634E-02 9.342663E-02 -1.242613E+02 -1.240417E+02 -2.507119E-01 -3.448590E-02 - --- NaCl 0 4.000004E-24 4.000004E-24 -1.560905E+02 -1.560951E+02 1.842628E+01 1.842169E+01 - --- O2 0 5.819042E-52 5.819042E-52 -1.440517E+02 -1.440563E+02 6.576686E+01 5.759102E+01 - --- Na+ 1 2.186665E-01 2.148025E-01 -1.021069E+02 -1.021216E+02 6.484793E-02 3.543310E-02 - --- H2 1 2.148157E-10 1.667114E-09 -3.938325E+01 -3.733878E+01 -2.028201E+01 -1.415524E+01 - --- Norms of Delta G(): 2.914853E+01 2.535238E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3361784E+00 - --- air = 4.0934266E+00 - --- NaCl(S) = 4.7851975E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128644460760E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128672367815E+03 - --- Increment counter increased, step is accepted: 8 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8568E-09 -3.5895E-11 3.8662E-02 | Normal calc: diag adjusted from 1.0771e+09 to 1.0771e+09 due to act coeff - --- H2O 9.3427E-02 3.2305E-03 -3.4486E-02 | Normal calc: diag adjusted from 10.5557 to 10.675 due to act coeff - --- NaCl 4.0000E-24 0.0000E+00 1.8422E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 - --- O2 5.8190E-52 0.0000E+00 5.7591E+01 | Skipped: IC = 0 and DG >0: 5.759E+01 - --- Na+ 2.1480E-01 -2.0853E-03 3.5433E-02 | Normal calc: diag adjusted from 7.59868 to 16.9922 due to act coeff - --- H2 1.6671E-09 7.8661E-09 -1.4155E+01 | Normal calc: diag adjusted from 1.79952e+09 to 1.79952e+09 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8568E-09 1.8209E-09-3.5895E-11 | Normal Major Calc - --- H2O 1 9.3427E-02 9.6657E-02 3.2305E-03 | Normal Major Calc - --- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered - --- Na+ 1 2.1480E-01 2.1272E-01-2.0853E-03 | Normal Major Calc - --- H2 1 1.6671E-09 9.5332E-09 7.8661E-09 | Normal Major Calc - --- NaCl(S) c 4.7852E+00 4.7873E+00 2.0853E-03 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9066E+00 1.9033E+00-3.2306E-03 | - --- Cl- c 2.1480E-01 2.1272E-01-2.0853E-03 | - --- OH- c 1.8568E-09 1.8209E-09-3.5895E-11 | - --- OH c 3.3342E-09 1.9066E-08 1.5732E-08 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367815E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673429783E+03 - --- subroutine FORCE: Beginning Slope = -0.000185407 - --- subroutine FORCE: End Slope = -2.75549e-05 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.785197E+00 4.787283E+00 -1.745168E+02 -1.745168E+02 + --- NaCl(S) 4.785198E+00 4.787283E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306831E+01 -2.306910E+01 --- H2O(L) 1.906573E+00 1.903343E+00 -1.240072E+02 -1.240039E+02 - --- Cl- 2.148025E-01 2.127173E-01 -7.235975E+01 -7.237442E+01 - --- OH- 1.856836E-09 1.820942E-09 -1.088222E+02 -1.088408E+02 - --- OH 3.334227E-09 1.906649E-08 -1.124155E+02 -1.106726E+02 + --- Cl- 2.148024E-01 2.127172E-01 -7.235975E+01 -7.237442E+01 + --- OH- 1.312655E-08 1.312655E-09 -1.068664E+02 -1.091681E+02 + --- OH 1.057373E-08 4.826147E-08 -1.112613E+02 -1.097438E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082231E+02 -5.082239E+02 - --- H+ 1 1.856836E-09 1.820942E-09 -1.514637E+01 -1.518178E+01 3.866207E-02 -1.864560E-02 - --- H2O 1 9.342663E-02 9.665716E-02 -1.240417E+02 -1.240085E+02 -3.448590E-02 -4.572826E-03 - --- NaCl 0 4.000004E-24 4.000004E-24 -1.560951E+02 -1.560959E+02 1.842169E+01 1.842090E+01 - --- O2 0 5.819042E-52 5.819042E-52 -1.440563E+02 -1.440571E+02 5.759102E+01 5.062521E+01 - --- Na+ 1 2.148025E-01 2.127173E-01 -1.021216E+02 -1.021363E+02 3.543310E-02 6.096108E-03 - --- H2 1 1.667114E-09 9.533243E-09 -3.733878E+01 -3.559588E+01 -1.415524E+01 -8.933113E+00 - --- Norms of Delta G(): 2.535238E+01 2.229365E+01 + --- H+ 1 1.312655E-08 1.312655E-09 -1.319060E+01 -1.550908E+01 3.950186E+00 -6.732505E-01 + --- H2O 1 9.342684E-02 9.665719E-02 -1.240417E+02 -1.240085E+02 -3.448382E-02 -4.572594E-03 + --- NaCl 0 3.959684E-24 3.959684E-24 -1.561052E+02 -1.561060E+02 1.841156E+01 1.841077E+01 + --- O2 0 5.760391E-52 5.760391E-52 -1.440665E+02 -1.440673E+02 5.296437E+01 4.690027E+01 + --- Na+ 1 2.148024E-01 2.127172E-01 -1.021216E+02 -1.021363E+02 3.543137E-02 6.095652E-03 + --- H2 1 5.286865E-09 2.413074E-08 -3.618465E+01 -3.466717E+01 -1.069284E+01 -6.147009E+00 + --- Norms of Delta G(): 2.336005E+01 2.072370E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3287773E+00 - --- air = 4.0966572E+00 - --- NaCl(S) = 4.7872827E+00 + --- NaCl_electrolyte = 2.3287772E+00 + --- air = 4.0966573E+00 + --- NaCl(S) = 4.7872828E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367815E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673429783E+03 - --- Increment counter increased, step is accepted: 9 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672368083E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673430854E+03 + --- Increment counter increased, step is accepted: 8 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed @@ -1259,41 +1163,41 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 9, Iterations since last evaluation of optimal basis = 7 (all species) + Iteration = 8, Iterations since last evaluation of optimal basis = 7 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8209E-09 1.6976E-11 -1.8646E-02 | Normal calc: diag adjusted from 1.09833e+09 to 1.09833e+09 due to act coeff - --- H2O 9.6657E-02 4.4332E-04 -4.5728E-03 | Normal calc: diag adjusted from 10.1977 to 10.3149 due to act coeff - --- NaCl 4.0000E-24 0.0000E+00 1.8421E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 - --- O2 5.8190E-52 0.0000E+00 5.0625E+01 | Skipped: IC = 0 and DG >0: 5.063E+01 - --- Na+ 2.1272E-01 -3.5720E-04 6.0961E-03 | Normal calc: diag adjusted from 7.68451 to 17.0663 due to act coeff - --- H2 9.5332E-09 2.8387E-08 -8.9331E+00 | Normal calc: diag adjusted from 3.14688e+08 to 3.14688e+08 due to act coeff + --- H+ 1.3127E-09 4.4187E-10 -6.7325E-01 | Normal calc: diag adjusted from 1.52363e+09 to 1.52363e+09 due to act coeff + --- H2O 9.6657E-02 4.4330E-04 -4.5726E-03 | Normal calc: diag adjusted from 10.1977 to 10.3149 due to act coeff + --- NaCl 3.9597E-24 0.0000E+00 1.8411E+01 | Skipped: IC = 0 and DG >0: 1.841E+01 + --- O2 5.7604E-52 0.0000E+00 4.6900E+01 | Skipped: IC = 0 and DG >0: 4.690E+01 + --- Na+ 2.1272E-01 -3.5717E-04 6.0957E-03 | Normal calc: diag adjusted from 7.68451 to 17.0663 due to act coeff + --- H2 2.4131E-08 4.9444E-08 -6.1470E+00 | Normal calc: diag adjusted from 1.24323e+08 to 1.24323e+08 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8209E-09 1.8379E-09 1.6976E-11 | Normal Major Calc - --- H2O 1 9.6657E-02 9.7100E-02 4.4332E-04 | Normal Major Calc - --- NaCl 0 4.0000E-24 3.9991E-32-4.0000E-24 | minor species alternative calc - --- O2 0 5.8190E-52 5.8190E-62-5.8190E-52 | minor species alternative calc - --- Na+ 1 2.1272E-01 2.1236E-01-3.5720E-04 | Normal Major Calc - --- H2 1 9.5332E-09 3.7920E-08 2.8387E-08 | Normal Major Calc - --- NaCl(S) c 4.7873E+00 4.7876E+00 3.5720E-04 | + --- H+ 1 1.3127E-09 1.7545E-09 4.4187E-10 | Normal Major Calc + --- H2O 1 9.6657E-02 9.7100E-02 4.4330E-04 | Normal Major Calc + --- NaCl 0 3.9597E-24 3.9991E-32-3.9597E-24 | minor species alternative calc + --- O2 0 5.7604E-52 5.7604E-62-5.7604E-52 | minor species alternative calc + --- Na+ 1 2.1272E-01 2.1236E-01-3.5717E-04 | Normal Major Calc + --- H2 1 2.4131E-08 7.3575E-08 4.9444E-08 | Normal Major Calc + --- NaCl(S) c 4.7873E+00 4.7876E+00 3.5717E-04 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9033E+00 1.9029E+00-4.4338E-04 | - --- Cl- c 2.1272E-01 2.1236E-01-3.5720E-04 | - --- OH- c 1.8209E-09 1.8379E-09 1.6976E-11 | - --- OH c 1.9066E-08 7.5841E-08 5.6774E-08 | + --- H2O(L) c 1.9033E+00 1.9029E+00-4.4340E-04 | + --- Cl- c 2.1272E-01 2.1236E-01-3.5717E-04 | + --- OH- c 1.3127E-09 1.7545E-09 4.4187E-10 | + --- OH c 4.8261E-08 1.4715E-07 9.8888E-08 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673429783E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673455656E+03 - --- subroutine FORCE: Beginning Slope = -4.45836e-06 - --- subroutine FORCE: End Slope = -7.43853e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673430854E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673456972E+03 + --- subroutine FORCE: Beginning Slope = -4.50847e-06 + --- subroutine FORCE: End Slope = -7.4645e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1301,67 +1205,67 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787283E+00 4.787640E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306910E+01 -2.306921E+01 --- H2O(L) 1.903343E+00 1.902899E+00 -1.240039E+02 -1.240033E+02 - --- Cl- 2.127173E-01 2.123601E-01 -7.237442E+01 -7.237704E+01 - --- OH- 1.820942E-09 1.837918E-09 -1.088408E+02 -1.088314E+02 - --- OH 1.906649E-08 7.584084E-08 -1.106726E+02 -1.092920E+02 + --- Cl- 2.127172E-01 2.123601E-01 -7.237442E+01 -7.237704E+01 + --- OH- 1.312655E-09 1.754527E-09 -1.091681E+02 -1.088779E+02 + --- OH 4.826147E-08 1.471494E-07 -1.097438E+02 -1.086291E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02 - --- H+ 1 1.820942E-09 1.837918E-09 -1.518178E+01 -1.517541E+01 -1.864560E-02 -3.488999E-03 - --- H2O 1 9.665716E-02 9.710048E-02 -1.240085E+02 -1.240040E+02 -4.572826E-03 -6.916418E-04 - --- NaCl 0 4.000004E-24 3.999130E-32 -1.560959E+02 -1.745169E+02 1.842090E+01 -1.082215E-04 - --- O2 0 5.819042E-52 5.819040E-62 -1.440571E+02 -1.670831E+02 5.062521E+01 2.207804E+01 - --- Na+ 1 2.127173E-01 2.123601E-01 -1.021363E+02 -1.021389E+02 6.096108E-03 8.431848E-04 - --- H2 1 9.533243E-09 3.792042E-08 -3.559588E+01 -3.421528E+01 -8.933113E+00 -4.792497E+00 - --- Norms of Delta G(): 2.229365E+01 9.223229E+00 + --- H+ 1 1.312655E-09 1.754527E-09 -1.550908E+01 -1.522184E+01 -6.732505E-01 -9.635679E-02 + --- H2O 1 9.665719E-02 9.710049E-02 -1.240085E+02 -1.240040E+02 -4.572594E-03 -6.915951E-04 + --- NaCl 0 3.959684E-24 3.999130E-32 -1.561060E+02 -1.745169E+02 1.841077E+01 -1.082493E-04 + --- O2 0 5.760391E-52 5.760390E-62 -1.440673E+02 -1.670932E+02 4.690027E+01 1.941666E+01 + --- Na+ 1 2.127172E-01 2.123601E-01 -1.021363E+02 -1.021389E+02 6.095652E-03 8.432280E-04 + --- H2 1 2.413074E-08 7.357469E-08 -3.466717E+01 -3.355247E+01 -6.147009E+00 -2.804063E+00 + --- Norms of Delta G(): 2.072370E+01 8.009148E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3276196E+00 - --- air = 4.0971006E+00 + --- NaCl_electrolyte = 2.3276195E+00 + --- air = 4.0971007E+00 --- NaCl(S) = 4.7876399E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673429783E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673455656E+03 - --- Increment counter increased, step is accepted: 10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673430854E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673456972E+03 + --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 10, Iterations since last evaluation of optimal basis = 8 (only major species) + Iteration = 9, Iterations since last evaluation of optimal basis = 8 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8379E-09 3.2062E-12 -3.4890E-03 | Normal calc: diag adjusted from 1.08819e+09 to 1.08819e+09 due to act coeff - --- H2O 9.7100E-02 6.7364E-05 -6.9164E-04 | Normal calc: diag adjusted from 10.1504 to 10.2672 due to act coeff - --- NaCl 3.9991E-32 4.3279E-36 -1.0822E-04 | Normal Calc - --- O2 5.8190E-62 0.0000E+00 2.2078E+01 | Skipped: IC = 0 and DG >0: 2.208E+01 - --- Na+ 2.1236E-01 -4.9371E-05 8.4318E-04 | Normal calc: diag adjusted from 7.69947 to 17.0785 due to act coeff - --- H2 3.7920E-08 6.0578E-08 -4.7925E+00 | Normal calc: diag adjusted from 7.9113e+07 to 7.9113e+07 due to act coeff + --- H+ 1.7545E-09 8.4530E-11 -9.6357E-02 | Normal calc: diag adjusted from 1.13991e+09 to 1.13991e+09 due to act coeff + --- H2O 9.7100E-02 6.7359E-05 -6.9160E-04 | Normal calc: diag adjusted from 10.1504 to 10.2672 due to act coeff + --- NaCl 3.9991E-32 4.3290E-36 -1.0825E-04 | Normal Calc + --- O2 5.7604E-62 0.0000E+00 1.9417E+01 | Skipped: IC = 0 and DG >0: 1.942E+01 + --- Na+ 2.1236E-01 -4.9374E-05 8.4323E-04 | Normal calc: diag adjusted from 7.69947 to 17.0785 due to act coeff + --- H2 7.3575E-08 6.8769E-08 -2.8041E+00 | Normal calc: diag adjusted from 4.07749e+07 to 4.07749e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8379E-09 1.8411E-09 3.2062E-12 | Normal Major Calc - --- H2O 1 9.7100E-02 9.7168E-02 6.7364E-05 | Normal Major Calc + --- H+ 1 1.7545E-09 1.8391E-09 8.4530E-11 | Normal Major Calc + --- H2O 1 9.7100E-02 9.7168E-02 6.7359E-05 | Normal Major Calc --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered - --- Na+ 1 2.1236E-01 2.1231E-01-4.9371E-05 | Normal Major Calc - --- H2 1 3.7920E-08 9.8498E-08 6.0578E-08 | Normal Major Calc - --- NaCl(S) c 4.7876E+00 4.7877E+00 4.9371E-05 | + --- O2 0 5.7604E-62 5.7604E-62 0.0000E+00 | minor species not considered + --- Na+ 1 2.1236E-01 2.1231E-01-4.9374E-05 | Normal Major Calc + --- H2 1 7.3575E-08 1.4234E-07 6.8769E-08 | Normal Major Calc + --- NaCl(S) c 4.7876E+00 4.7877E+00 4.9374E-05 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9029E+00 1.9028E+00-6.7485E-05 | - --- Cl- c 2.1236E-01 2.1231E-01-4.9371E-05 | - --- OH- c 1.8379E-09 1.8411E-09 3.2062E-12 | - --- OH c 7.5841E-08 1.9700E-07 1.2116E-07 | + --- H2O(L) c 1.9029E+00 1.9028E+00-6.7497E-05 | + --- Cl- c 2.1236E-01 2.1231E-01-4.9374E-05 | + --- OH- c 1.7545E-09 1.8391E-09 8.4530E-11 | + --- OH c 1.4715E-07 2.8469E-07 1.3754E-07 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673455656E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458061E+03 - --- subroutine FORCE: Beginning Slope = -3.7854e-07 - --- subroutine FORCE: End Slope = -1.29562e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673456972E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458650E+03 + --- subroutine FORCE: Beginning Slope = -2.81061e-07 + --- subroutine FORCE: End Slope = -6.94015e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1370,65 +1274,65 @@ VCS CALCULATION METHOD --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306923E+01 --- H2O(L) 1.902899E+00 1.902832E+00 -1.240033E+02 -1.240033E+02 --- Cl- 2.123601E-01 2.123107E-01 -7.237704E+01 -7.237740E+01 - --- OH- 1.837918E-09 1.841124E-09 -1.088314E+02 -1.088297E+02 - --- OH 7.584084E-08 1.969965E-07 -1.092920E+02 -1.083374E+02 + --- OH- 1.754527E-09 1.839058E-09 -1.088779E+02 -1.088308E+02 + --- OH 1.471494E-07 2.846881E-07 -1.086291E+02 -1.079692E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.837918E-09 1.841124E-09 -1.517541E+01 -1.517406E+01 -3.488999E-03 -4.581683E-04 - --- H2O 1 9.710048E-02 9.716785E-02 -1.240040E+02 -1.240034E+02 -6.916418E-04 -9.435442E-05 - --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.082215E-04 -1.247076E-04 - --- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 2.207804E+01 1.826005E+01 - --- Na+ 1 2.123601E-01 2.123107E-01 -1.021389E+02 -1.021393E+02 8.431848E-04 1.285731E-04 - --- H2 1 3.792042E-08 9.849825E-08 -3.421528E+01 -3.326075E+01 -4.792497E+00 -1.929058E+00 - --- Norms of Delta G(): 9.223229E+00 7.496117E+00 + --- H+ 1 1.754527E-09 1.839058E-09 -1.522184E+01 -1.517518E+01 -9.635679E-02 -2.704330E-03 + --- H2O 1 9.710049E-02 9.716785E-02 -1.240040E+02 -1.240034E+02 -6.915951E-04 -9.436152E-05 + --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.082493E-04 -1.247403E-04 + --- O2 0 5.760390E-62 5.760390E-62 -1.670932E+02 -1.670932E+02 1.941666E+01 1.677709E+01 + --- Na+ 1 2.123601E-01 2.123107E-01 -1.021389E+02 -1.021393E+02 8.432280E-04 1.285966E-04 + --- H2 1 7.357469E-08 1.423440E-07 -3.355247E+01 -3.289254E+01 -2.804063E+00 -8.244342E-01 + --- Norms of Delta G(): 8.009148E+00 6.857481E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274533E+00 - --- air = 4.0971681E+00 + --- NaCl_electrolyte = 2.3274532E+00 + --- air = 4.0971683E+00 --- NaCl(S) = 4.7876893E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673455656E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458061E+03 - --- Increment counter increased, step is accepted: 11 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673456972E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458650E+03 + --- Increment counter increased, step is accepted: 10 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 11, Iterations since last evaluation of optimal basis = 9 (only major species) + Iteration = 10, Iterations since last evaluation of optimal basis = 9 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8411E-09 4.2177E-13 -4.5817E-04 | Normal calc: diag adjusted from 1.08629e+09 to 1.08629e+09 due to act coeff - --- H2O 9.7168E-02 9.1963E-06 -9.4354E-05 | Normal calc: diag adjusted from 10.1433 to 10.26 due to act coeff - --- NaCl 3.9991E-32 4.9872E-36 -1.2471E-04 | Normal Calc - --- O2 5.8190E-62 0.0000E+00 1.8260E+01 | Skipped: IC = 0 and DG >0: 1.826E+01 - --- Na+ 2.1231E-01 -7.5276E-06 1.2857E-04 | Normal calc: diag adjusted from 7.70154 to 17.0802 due to act coeff - --- H2 9.8498E-08 6.3336E-08 -1.9291E+00 | Normal calc: diag adjusted from 3.04574e+07 to 3.04574e+07 due to act coeff + --- H+ 1.8391E-09 2.4867E-12 -2.7043E-03 | Normal calc: diag adjusted from 1.08751e+09 to 1.08751e+09 due to act coeff + --- H2O 9.7168E-02 9.1970E-06 -9.4362E-05 | Normal calc: diag adjusted from 10.1433 to 10.26 due to act coeff + --- NaCl 3.9991E-32 4.9885E-36 -1.2474E-04 | Normal Calc + --- O2 5.7604E-62 0.0000E+00 1.6777E+01 | Skipped: IC = 0 and DG >0: 1.678E+01 + --- Na+ 2.1231E-01 -7.5290E-06 1.2860E-04 | Normal calc: diag adjusted from 7.70154 to 17.0802 due to act coeff + --- H2 1.4234E-07 3.9118E-08 -8.2443E-01 | Normal calc: diag adjusted from 2.10757e+07 to 2.10757e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8411E-09 1.8415E-09 4.2177E-13 | Normal Major Calc - --- H2O 1 9.7168E-02 9.7177E-02 9.1963E-06 | Normal Major Calc + --- H+ 1 1.8391E-09 1.8415E-09 2.4867E-12 | Normal Major Calc + --- H2O 1 9.7168E-02 9.7177E-02 9.1970E-06 | Normal Major Calc --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered - --- Na+ 1 2.1231E-01 2.1230E-01-7.5276E-06 | Normal Major Calc - --- H2 1 9.8498E-08 1.6183E-07 6.3336E-08 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 7.5276E-06 | + --- O2 0 5.7604E-62 5.7604E-62 0.0000E+00 | minor species not considered + --- Na+ 1 2.1231E-01 2.1230E-01-7.5290E-06 | Normal Major Calc + --- H2 1 1.4234E-07 1.8146E-07 3.9118E-08 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 7.5290E-06 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-9.3230E-06 | - --- Cl- c 2.1231E-01 2.1230E-01-7.5276E-06 | - --- OH- c 1.8411E-09 1.8415E-09 4.2177E-13 | - --- OH c 1.9700E-07 3.2367E-07 1.2667E-07 | + --- H2O(L) c 1.9028E+00 1.9028E+00-9.2752E-06 | + --- Cl- c 2.1231E-01 2.1230E-01-7.5290E-06 | + --- OH- c 1.8391E-09 1.8415E-09 2.4867E-12 | + --- OH c 2.8469E-07 3.6292E-07 7.8236E-08 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458061E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458783E+03 - --- subroutine FORCE: Beginning Slope = -1.24015e-07 - --- subroutine FORCE: End Slope = -2.81011e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458650E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- subroutine FORCE: Beginning Slope = -3.40861e-08 + --- subroutine FORCE: End Slope = -4.02327e-09 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1436,66 +1340,66 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787689E+00 4.787697E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902832E+00 1.902823E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123107E-01 2.123032E-01 -7.237740E+01 -7.237746E+01 - --- OH- 1.841124E-09 1.841546E-09 -1.088297E+02 -1.088294E+02 - --- OH 1.969965E-07 3.236691E-07 -1.083374E+02 -1.078409E+02 + --- Cl- 2.123107E-01 2.123031E-01 -7.237740E+01 -7.237746E+01 + --- OH- 1.839058E-09 1.841544E-09 -1.088308E+02 -1.088294E+02 + --- OH 2.846881E-07 3.629236E-07 -1.079692E+02 -1.077264E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841124E-09 1.841546E-09 -1.517406E+01 -1.517389E+01 -4.581683E-04 -7.181866E-05 - --- H2O 1 9.716785E-02 9.717704E-02 -1.240034E+02 -1.240033E+02 -9.435442E-05 -1.436954E-05 - --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.247076E-04 -1.269986E-04 - --- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 1.826005E+01 1.627394E+01 - --- Na+ 1 2.123107E-01 2.123032E-01 -1.021393E+02 -1.021393E+02 1.285731E-04 1.776610E-05 - --- H2 1 9.849825E-08 1.618346E-07 -3.326075E+01 -3.276421E+01 -1.929058E+00 -4.394829E-01 - --- Norms of Delta G(): 7.496117E+00 6.646229E+00 + --- H+ 1 1.839058E-09 1.841544E-09 -1.517518E+01 -1.517389E+01 -2.704330E-03 -7.372741E-05 + --- H2O 1 9.716785E-02 9.717705E-02 -1.240034E+02 -1.240033E+02 -9.436152E-05 -1.436473E-05 + --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.247403E-04 -1.270136E-04 + --- O2 0 5.760390E-62 5.760390E-62 -1.670932E+02 -1.670932E+02 1.677709E+01 1.580592E+01 + --- Na+ 1 2.123107E-01 2.123031E-01 -1.021393E+02 -1.021393E+02 1.285966E-04 1.767514E-05 + --- H2 1 1.423440E-07 1.814618E-07 -3.289254E+01 -3.264974E+01 -8.244342E-01 -9.607098E-02 + --- Norms of Delta G(): 6.857481E+00 6.452861E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274289E+00 - --- air = 4.0971775E+00 - --- NaCl(S) = 4.7876968E+00 + --- air = 4.0971776E+00 + --- NaCl(S) = 4.7876969E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458061E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458783E+03 - --- Increment counter increased, step is accepted: 12 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458650E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 12, Iterations since last evaluation of optimal basis = 10 (only major species) + Iteration = 11, Iterations since last evaluation of optimal basis = 10 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8415E-09 6.6129E-14 -7.1819E-05 | Normal calc: diag adjusted from 1.08604e+09 to 1.08604e+09 due to act coeff - --- H2O 9.7177E-02 1.4007E-06 -1.4370E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff - --- NaCl 3.9991E-32 5.0788E-36 -1.2700E-04 | Normal Calc - --- O2 5.8190E-62 0.0000E+00 1.6274E+01 | Skipped: IC = 0 and DG >0: 1.627E+01 - --- Na+ 2.1230E-01 -1.0401E-06 1.7766E-05 | Normal calc: diag adjusted from 7.70186 to 17.0805 due to act coeff - --- H2 1.6183E-07 2.3708E-08 -4.3948E-01 | Normal calc: diag adjusted from 1.85374e+07 to 1.85374e+07 due to act coeff + --- H+ 1.8415E-09 6.7886E-14 -7.3727E-05 | Normal calc: diag adjusted from 1.08604e+09 to 1.08604e+09 due to act coeff + --- H2O 9.7177E-02 1.4002E-06 -1.4365E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff + --- NaCl 3.9991E-32 5.0794E-36 -1.2701E-04 | Normal Calc + --- O2 5.7604E-62 0.0000E+00 1.5806E+01 | Skipped: IC = 0 and DG >0: 1.581E+01 + --- Na+ 2.1230E-01 -1.0348E-06 1.7675E-05 | Normal calc: diag adjusted from 7.70186 to 17.0805 due to act coeff + --- H2 1.8146E-07 5.8111E-09 -9.6071E-02 | Normal calc: diag adjusted from 1.65324e+07 to 1.65324e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8415E-09 1.8416E-09 6.6129E-14 | Normal Major Calc - --- H2O 1 9.7177E-02 9.7178E-02 1.4007E-06 | Normal Major Calc + --- H+ 1 1.8415E-09 1.8416E-09 6.7886E-14 | Normal Major Calc + --- H2O 1 9.7177E-02 9.7178E-02 1.4002E-06 | Normal Major Calc --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-1.0401E-06 | Normal Major Calc - --- H2 1 1.6183E-07 1.8554E-07 2.3708E-08 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.0401E-06 | + --- O2 0 5.7604E-62 5.7604E-62 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-1.0348E-06 | Normal Major Calc + --- H2 1 1.8146E-07 1.8727E-07 5.8111E-09 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.0348E-06 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.4481E-06 | - --- Cl- c 2.1230E-01 2.1230E-01-1.0401E-06 | - --- OH- c 1.8415E-09 1.8416E-09 6.6129E-14 | - --- OH c 3.2367E-07 3.7108E-07 4.7416E-08 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.4118E-06 | + --- Cl- c 2.1230E-01 2.1230E-01-1.0348E-06 | + --- OH- c 1.8415E-09 1.8416E-09 6.7886E-14 | + --- OH c 3.6292E-07 3.7455E-07 1.1622E-08 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458783E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03 - --- subroutine FORCE: Beginning Slope = -1.04578e-08 - --- subroutine FORCE: End Slope = -7.01737e-10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -5.96679e-10 + --- subroutine FORCE: End Slope = -1.43262e-11 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1503,26 +1407,26 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902823E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123032E-01 2.123021E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841546E-09 1.841612E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.236691E-07 3.710848E-07 -1.078409E+02 -1.077042E+02 + --- Cl- 2.123031E-01 2.123021E-01 -7.237746E+01 -7.237746E+01 + --- OH- 1.841544E-09 1.841612E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.629236E-07 3.745458E-07 -1.077264E+02 -1.076949E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841546E-09 1.841612E-09 -1.517389E+01 -1.517386E+01 -7.181866E-05 -9.525465E-06 - --- H2O 1 9.717704E-02 9.717845E-02 -1.240033E+02 -1.240033E+02 -1.436954E-05 -1.989593E-06 - --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.269986E-04 -1.273578E-04 - --- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 1.627394E+01 1.572711E+01 - --- Na+ 1 2.123032E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 1.776610E-05 2.759614E-06 - --- H2 1 1.618346E-07 1.855424E-07 -3.276421E+01 -3.262751E+01 -4.394829E-01 -2.936074E-02 - --- Norms of Delta G(): 6.646229E+00 6.420575E+00 + --- H+ 1 1.841544E-09 1.841612E-09 -1.517389E+01 -1.517386E+01 -7.372741E-05 -9.547559E-06 + --- H2O 1 9.717705E-02 9.717845E-02 -1.240033E+02 -1.240033E+02 -1.436473E-05 -1.973950E-06 + --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.270136E-04 -1.273596E-04 + --- O2 0 5.760390E-62 5.760390E-62 -1.670932E+02 -1.670932E+02 1.580592E+01 1.567984E+01 + --- Na+ 1 2.123031E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 1.767514E-05 2.690509E-06 + --- H2 1 1.814618E-07 1.872729E-07 -3.264974E+01 -3.261822E+01 -9.607098E-02 -1.510575E-03 + --- Norms of Delta G(): 6.452861E+00 6.401269E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274254E+00 --- air = 4.0971790E+00 --- NaCl(S) = 4.7876979E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458783E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+03 - --- Increment counter increased, step is accepted: 13 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458835E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed @@ -1530,41 +1434,41 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 13, Iterations since last evaluation of optimal basis = 11 (all species) + Iteration = 12, Iterations since last evaluation of optimal basis = 11 (all species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 8.7711E-15 -9.5255E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7178E-02 1.9394E-07 -1.9896E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff - --- NaCl 3.9991E-32 5.0932E-36 -1.2736E-04 | Normal Calc - --- O2 5.8190E-62 0.0000E+00 1.5727E+01 | Skipped: IC = 0 and DG >0: 1.573E+01 - --- Na+ 2.1230E-01 -1.6157E-07 2.7596E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff - --- H2 1.8554E-07 1.8159E-09 -2.9361E-02 | Normal calc: diag adjusted from 1.61688e+07 to 1.61688e+07 due to act coeff + --- H+ 1.8416E-09 8.7915E-15 -9.5476E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7178E-02 1.9241E-07 -1.9740E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff + --- NaCl 3.9991E-32 5.0933E-36 -1.2736E-04 | Normal Calc + --- O2 5.7604E-62 0.0000E+00 1.5680E+01 | Skipped: IC = 0 and DG >0: 1.568E+01 + --- Na+ 2.1230E-01 -1.5752E-07 2.6905E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff + --- H2 1.8727E-07 9.4297E-11 -1.5106E-03 | Normal calc: diag adjusted from 1.60194e+07 to 1.60194e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 8.7711E-15 | Normal Major Calc - --- H2O 1 9.7178E-02 9.7179E-02 1.9394E-07 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9996E-32 5.0935E-36 | minor species alternative calc - --- O2 0 5.8190E-62 8.6031E-69-5.8190E-62 | minor species alternative calc - --- Na+ 1 2.1230E-01 2.1230E-01-1.6157E-07 | Normal Major Calc - --- H2 1 1.8554E-07 1.8736E-07 1.8159E-09 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.6157E-07 | + --- H+ 1 1.8416E-09 1.8416E-09 8.7915E-15 | Normal Major Calc + --- H2O 1 9.7178E-02 9.7179E-02 1.9241E-07 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9996E-32 5.0936E-36 | minor species alternative calc + --- O2 0 5.7604E-62 8.9286E-69-5.7604E-62 | minor species alternative calc + --- Na+ 1 2.1230E-01 2.1230E-01-1.5752E-07 | Normal Major Calc + --- H2 1 1.8727E-07 1.8737E-07 9.4297E-11 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.5752E-07 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.9757E-07 | - --- Cl- c 2.1230E-01 2.1230E-01-1.6157E-07 | - --- OH- c 1.8416E-09 1.8416E-09 8.7711E-15 | - --- OH c 3.7108E-07 3.7472E-07 3.6318E-09 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.9260E-07 | + --- Cl- c 2.1230E-01 2.1230E-01-1.5752E-07 | + --- OH- c 1.8416E-09 1.8416E-09 8.7915E-15 | + --- OH c 3.7455E-07 3.7473E-07 1.8859E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -5.41475e-11 - --- subroutine FORCE: End Slope = -3.81088e-13 + --- subroutine FORCE: Beginning Slope = -9.46064e-13 + --- subroutine FORCE: End Slope = -1.1568e-13 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1574,56 +1478,56 @@ VCS CALCULATION METHOD --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 --- Cl- 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 --- OH- 1.841612E-09 1.841621E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.710848E-07 3.747166E-07 -1.077042E+02 -1.076944E+02 + --- OH 3.745458E-07 3.747344E-07 -1.076949E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841612E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -9.525465E-06 -1.546553E-06 - --- H2O 1 9.717845E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -1.989593E-06 -3.084558E-07 - --- NaCl 0 3.999130E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.273578E-04 -4.866419E-08 - --- O2 0 5.819040E-62 8.603122E-69 -1.670831E+02 -1.828102E+02 1.572711E+01 -3.895666E-02 - --- Na+ 1 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 2.759614E-06 3.765106E-07 - --- H2 1 1.855424E-07 1.873583E-07 -3.262751E+01 -3.261777E+01 -2.936074E-02 -1.434203E-04 - --- Norms of Delta G(): 6.420575E+00 1.590410E-02 + --- H+ 1 1.841612E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -9.547559E-06 -1.507876E-06 + --- H2O 1 9.717845E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -1.973950E-06 -3.002171E-07 + --- NaCl 0 3.999130E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.273596E-04 -4.703145E-08 + --- O2 0 5.760390E-62 8.928592E-69 -1.670932E+02 -1.827731E+02 1.567984E+01 -2.012933E-03 + --- Na+ 1 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 2.690509E-06 3.670431E-07 + --- H2 1 1.872729E-07 1.873672E-07 -3.261822E+01 -3.261772E+01 -1.510575E-03 -1.039615E-06 + --- Norms of Delta G(): 6.401269E+00 8.217768E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274249E+00 --- air = 4.0971792E+00 --- NaCl(S) = 4.7876980E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 14 + --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 14, Iterations since last evaluation of optimal basis = 12 (only major species) + Iteration = 13, Iterations since last evaluation of optimal basis = 12 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.4241E-15 -1.5466E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 3.0067E-08 -3.0846E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 1.9464E-39 -4.8664E-08 | Normal Calc - --- O2 8.6031E-69 3.3515E-70 -3.8957E-02 | Normal Calc - --- Na+ 2.1230E-01 -2.2043E-08 3.7651E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8736E-07 8.9570E-12 -1.4342E-04 | Normal calc: diag adjusted from 1.60121e+07 to 1.60121e+07 due to act coeff + --- H+ 1.8416E-09 1.3885E-15 -1.5079E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 2.9264E-08 -3.0022E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 1.8811E-39 -4.7031E-08 | Normal Calc + --- O2 8.9286E-69 1.7973E-71 -2.0129E-03 | Normal Calc + --- Na+ 2.1230E-01 -2.1489E-08 3.6704E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 6.4930E-14 -1.0396E-06 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 1.4241E-15 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 3.0067E-08 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 1.3885E-15 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 2.9264E-08 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-2.2043E-08 | Normal Major Calc - --- H2 1 1.8736E-07 1.8737E-07 8.9570E-12 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 2.2043E-08 | + --- O2 0 8.9286E-69 8.9286E-69 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-2.1489E-08 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 6.4930E-14 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 2.1489E-08 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-3.0085E-08 | - --- Cl- c 2.1230E-01 2.1230E-01-2.2043E-08 | - --- OH- c 1.8416E-09 1.8416E-09 1.4241E-15 | - --- OH c 3.7472E-07 3.7473E-07 1.7914E-11 | + --- H2O(L) c 1.9028E+00 1.9028E+00-2.9264E-08 | + --- Cl- c 2.1230E-01 2.1230E-01-2.1489E-08 | + --- OH- c 1.8416E-09 1.8416E-09 1.3885E-15 | + --- OH c 3.7473E-07 3.7473E-07 1.2986E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1631,8 +1535,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.88586e-14 - --- subroutine FORCE: End Slope = -2.52784e-15 + --- subroutine FORCE: Beginning Slope = -1.66731e-14 + --- subroutine FORCE: End Slope = -2.39685e-15 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1642,15 +1546,82 @@ VCS CALCULATION METHOD --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 --- Cl- 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 --- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747166E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 + --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.546553E-06 -2.033237E-07 - --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.084558E-07 -4.201091E-08 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.866419E-08 -5.600927E-08 - --- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.895666E-02 -3.914779E-02 - --- Na+ 1 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 3.765106E-07 5.733348E-08 - --- H2 1 1.873583E-07 1.873672E-07 -3.261777E+01 -3.261772E+01 -1.434203E-04 -9.667386E-08 - --- Norms of Delta G(): 1.590410E-02 1.598202E-02 + --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.507876E-06 -1.983690E-07 + --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.002171E-07 -4.095189E-08 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.703145E-08 -5.417400E-08 + --- O2 0 8.928592E-69 8.928592E-69 -1.827731E+02 -1.827731E+02 -2.012933E-03 -2.014228E-03 + --- Na+ 1 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 3.670431E-07 5.576918E-08 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.039615E-06 -9.088683E-08 + --- Norms of Delta G(): 8.217768E-04 8.223052E-04 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Increment counter increased, step is accepted: 14 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 14, Iterations since last evaluation of optimal basis = 13 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 1.8266E-16 -1.9837E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 3.9918E-09 -4.0952E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.1668E-39 -5.4174E-08 | Normal Calc + --- O2 8.9286E-69 1.7984E-71 -2.0142E-03 | Normal Calc + --- Na+ 2.1230E-01 -3.2651E-09 5.5769E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 5.6764E-15 -9.0887E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Major Components Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 1.8266E-16 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 3.9918E-09 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9286E-69 8.9286E-69 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-3.2651E-09 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 5.6764E-15 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 3.2651E-09 | + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- H2O(L) c 1.9028E+00 1.9028E+00-3.9919E-09 | + --- Cl- c 2.1230E-01 2.1230E-01-3.2651E-09 | + --- OH- c 1.8416E-09 1.8416E-09 1.8266E-16 | + --- OH c 3.7473E-07 3.7473E-07 1.1353E-14 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -3.45565e-16 + --- subroutine FORCE: End Slope = -4.96771e-17 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 + --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -1.983690E-07 -3.125595E-08 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.095189E-08 -6.222294E-09 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.417400E-08 -5.514829E-08 + --- O2 0 8.928592E-69 8.928592E-69 -1.827731E+02 -1.827731E+02 -2.014228E-03 -2.014336E-03 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 5.576918E-08 7.607326E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -9.088683E-08 -1.366988E-08 + --- Norms of Delta G(): 8.223052E-04 8.223491E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -1665,32 +1636,32 @@ VCS CALCULATION METHOD --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 15, Iterations since last evaluation of optimal basis = 13 (only major species) + Iteration = 15, Iterations since last evaluation of optimal basis = 14 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.8722E-16 -2.0332E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 4.0951E-09 -4.2011E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.2402E-39 -5.6009E-08 | Normal Calc - --- O2 8.6031E-69 3.3679E-70 -3.9148E-02 | Normal Calc - --- Na+ 2.1230E-01 -3.3567E-09 5.7333E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 6.0378E-15 -9.6674E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- H+ 1.8416E-09 2.8781E-17 -3.1256E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 6.0653E-10 -6.2223E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.2057E-39 -5.5148E-08 | Normal Calc + --- O2 8.9286E-69 1.7985E-71 -2.0143E-03 | Normal Calc + --- Na+ 2.1230E-01 -4.4538E-10 7.6073E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 8.5376E-16 -1.3670E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 1.8722E-16 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 4.0951E-09 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 2.8781E-17 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 6.0653E-10 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-3.3567E-09 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 6.0378E-15 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 3.3567E-09 | + --- O2 0 8.9286E-69 8.9286E-69 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-4.4538E-10 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 8.5376E-16 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 4.4538E-10 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-4.0951E-09 | - --- Cl- c 2.1230E-01 2.1230E-01-3.3567E-09 | - --- OH- c 1.8416E-09 1.8416E-09 1.8722E-16 | - --- OH c 3.7473E-07 3.7473E-07 1.2076E-14 | + --- H2O(L) c 1.9028E+00 1.9028E+00-6.0653E-10 | + --- Cl- c 2.1230E-01 2.1230E-01-4.4538E-10 | + --- OH- c 1.8416E-09 1.8416E-09 2.8781E-17 | + --- OH c 3.7473E-07 3.7473E-07 1.7075E-15 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1698,8 +1669,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -3.64488e-16 - --- subroutine FORCE: End Slope = -5.23911e-17 + --- subroutine FORCE: Beginning Slope = -7.16216e-18 + --- subroutine FORCE: End Slope = -1.02961e-18 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1708,16 +1679,16 @@ VCS CALCULATION METHOD --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.033237E-07 -3.215412E-08 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.201091E-08 -6.396817E-09 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.600927E-08 -5.700875E-08 - --- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.914779E-02 -3.914790E-02 - --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 5.733348E-08 7.804047E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -9.667386E-08 -1.405067E-08 - --- Norms of Delta G(): 1.598202E-02 1.598206E-02 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.125595E-08 -4.111385E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -6.222294E-09 -8.487717E-10 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.514829E-08 -5.529634E-08 + --- O2 0 8.928592E-69 8.928592E-69 -1.827731E+02 -1.827731E+02 -2.014336E-03 -2.014352E-03 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 7.607326E-09 1.155868E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.366988E-08 -1.883734E-09 + --- Norms of Delta G(): 8.223491E-04 8.223558E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -1729,95 +1700,28 @@ VCS CALCULATION METHOD --- Increment counter increased, step is accepted: 16 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 16, Iterations since last evaluation of optimal basis = 14 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 2.9608E-17 -3.2154E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 6.2354E-10 -6.3968E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.2801E-39 -5.7009E-08 | Normal Calc - --- O2 8.6031E-69 3.3679E-70 -3.9148E-02 | Normal Calc - --- Na+ 2.1230E-01 -4.5690E-10 7.8040E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 8.7755E-16 -1.4051E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 2.9608E-17 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 6.2354E-10 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered - --- Na+ 1 2.1230E-01 2.1230E-01-4.5690E-10 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 8.7755E-16 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00 4.5690E-10 | - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00-6.2354E-10 | - --- Cl- c 2.1230E-01 2.1230E-01-4.5690E-10 | - --- OH- c 1.8416E-09 1.8416E-09 2.9608E-17 | - --- OH c 3.7473E-07 3.7473E-07 1.7551E-15 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -7.55434e-18 - --- subroutine FORCE: End Slope = -1.08587e-18 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.215412E-08 -4.214456E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -6.396817E-09 -8.707275E-10 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.700875E-08 -5.716095E-08 - --- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.914790E-02 -3.914792E-02 - --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 7.804047E-09 1.188297E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.405067E-08 -1.932875E-09 - --- Norms of Delta G(): 1.598206E-02 1.598207E-02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274248E+00 - --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876981E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 17 - --- Normal element abundance check - passed - --- Check for an optimum basis passed --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents --- Equilibrium check for minor species: O2 failed ============================================================================================================== - Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) + Iteration = 16, Iterations since last evaluation of optimal basis = 15 (all species) --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.8416E-09 1.8416E-09 0.0000E+00 | Normal Major Calc --- H2O 1 9.7179E-02 9.7179E-02 0.0000E+00 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 2.2862E-39 | minor species alternative calc - --- O2 0 8.6031E-69 8.9466E-69 3.4347E-70 | minor species alternative calc + --- NaCl 0 3.9996E-32 3.9996E-32 2.2117E-39 | minor species alternative calc + --- O2 0 8.9286E-69 8.9466E-69 1.8003E-71 | minor species alternative calc --- Na+ 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc - --- NaCl(S) c 4.7877E+00 4.7877E+00-2.2862E-39 | + --- NaCl(S) c 4.7877E+00 4.7877E+00-2.2117E-39 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 6.8695E-70 | + --- H2O(L) c 1.9028E+00 1.9028E+00 3.6007E-71 | --- Cl- c 2.1230E-01 2.1230E-01 0.0000E+00 | --- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 | - --- OH c 3.7473E-07 3.7473E-07-1.3739E-69 | + --- OH c 3.7473E-07 3.7473E-07-7.2014E-71 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1825,9 +1729,9 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.30683e-46 - --- subroutine FORCE: End Slope = 0 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- subroutine FORCE: Beginning Slope = -1.22296e-46 + --- subroutine FORCE: End Slope = 1.02338e-84 + --- subroutine FORCE produced no adjustments (al = 1) ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT @@ -1838,13 +1742,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.214456E-09 -4.214456E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -8.707275E-10 -8.707275E-10 - --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -5.716095E-08 0.000000E+00 - --- O2 0 8.603122E-69 8.946596E-69 -1.828102E+02 -1.827711E+02 -3.914792E-02 0.000000E+00 - --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 1.188297E-09 1.188297E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.932875E-09 -1.932875E-09 - --- Norms of Delta G(): 1.598207E-02 1.986113E-09 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.111385E-09 -4.111385E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -8.487717E-10 -8.487717E-10 + --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -5.529634E-08 0.000000E+00 + --- O2 0 8.928592E-69 8.946596E-69 -1.827731E+02 -1.827711E+02 -2.014352E-03 5.684342E-14 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 1.155868E-09 1.155868E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.883734E-09 -1.883734E-09 + --- Norms of Delta G(): 8.223558E-04 1.936853E-09 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -1853,7 +1757,7 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 18 + --- Increment counter increased, step is accepted: 17 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: @@ -1903,12 +1807,12 @@ VCS CALCULATION METHOD | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.21e-09 | - 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.71e-10 | + 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.11e-09 | + 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.49e-10 | 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 | - 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | - 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.19e-09 | - 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.93e-09 | + 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 5.68e-14 | + 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.16e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.88e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -1919,9 +1823,9 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234971E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234970E+02 | 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676797E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676798E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -1948,32 +1852,32 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679712E+02 | - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077694E+01 | - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432311E+02 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462993E+01 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267117387E-07 | - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803749912E-05 | + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679750E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077697E+01 | + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432279E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462838E+01 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267118620E-07 | + OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803750687E-05 | CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956300E+01 | - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471569882E+01 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920649788E-06 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519905566E-08 | - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137612E-30 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788747850E-66 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956081E+01 | + H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471570195E+01 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920650939E-06 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519907221E-08 | + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137655E-30 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788748965E-66 | -1.2128673458838E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 18 NA + vcs_TP: 17 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 18 NA + vcs_TP: 1 17 NA vcs_inest: 1 NA vcs_TotalTime: NA diff --git a/test_problems/VCSnonideal/NaCl_equil/good_out.txt b/test_problems/VCSnonideal/NaCl_equil/good_out.txt index b20492122..34dc67f32 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -212,12 +212,12 @@ VCS CALCULATION METHOD | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.21e-09 | - 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.71e-10 | + 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.11e-09 | + 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.49e-10 | 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 | - 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | - 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.19e-09 | - 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.93e-09 | + 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 5.68e-14 | + 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.16e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.88e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -228,9 +228,9 @@ VCS CALCULATION METHOD | Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | | PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ - 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234971E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234970E+02 | 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676797E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676798E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -257,32 +257,32 @@ Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| --------------------------------------------------------------------------------------------------------------------------------------------------- - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679712E+02 | - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077694E+01 | - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432311E+02 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462993E+01 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267117387E-07 | - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803749912E-05 | + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679750E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077697E+01 | + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432279E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462838E+01 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267118620E-07 | + OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803750687E-05 | CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956300E+01 | - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471569882E+01 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920649788E-06 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519905566E-08 | - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137612E-30 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788747850E-66 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956081E+01 | + H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471570195E+01 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920650939E-06 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519907221E-08 | + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137655E-30 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788748965E-66 | -1.2128673458838E+03 --------------------------------------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 18 NA + vcs_TP: 17 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 18 NA + vcs_TP: 1 17 NA vcs_inest: 1 NA vcs_TotalTime: NA diff --git a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv index 2eda33a0b..3a0c1ed49 100644 --- a/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv +++ b/test_problems/VCSnonideal/NaCl_equil/vcs_equilibrate_blessed.csv @@ -3,7 +3,7 @@ Temperature = 298.15 kelvin Pressure = 1.0132e+05 Pascal Total Volume = 100.41 m**3 Number Basis optimizations = 2 -Number VCS iterations = 18 +Number VCS iterations = 17 Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume , , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3) H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02