From e3620348ee6160c6ed8b2381a26a55c3c93baf15 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Thu, 5 Jun 2008 14:31:17 +0000 Subject: [PATCH] Rebaselined due to reduction in iterations. --- .../VCSnonideal/NaCl_equil/good_dout.txt | 2698 ++++++----------- .../VCSnonideal/NaCl_equil/good_out.txt | 28 +- .../NaCl_equil/vcs_equilibrate_blessed.csv | 2 +- 3 files changed, 910 insertions(+), 1818 deletions(-) diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index c8f64b18d..68aea4a46 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -479,7 +479,7 @@ iteration 1 --- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00 --- Diff_Norm: 3.015113445778E-31 0.000000000000E+00 --- vcs_inest: Initial guess now satisfies element abundances - --- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.0103528E+03 + --- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.2474176E+03 VCS CALCULATION METHOD MultiPhase Object @@ -589,14 +589,14 @@ VCS CALCULATION METHOD --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-20 2.2562E-25-2.2562E-20 | minor species alternative calc - --- NaCl 0 3.5467E-44 3.5467E-42 3.5112E-42 | minor species alternative calc - --- O2 0 1.5446E-41 1.5446E-39 1.5291E-39 | minor species alternative calc + --- 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 --- H2 1 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00 - --- Na+ c 5.0000E+00 4.9500E+00-5.0000E-02 | - --- Cl- c 5.0000E+00 4.9500E+00-5.0000E-02 | + --- Na+ c 5.0000E+00 4.9496E+00-5.0400E-02 | + --- Cl- c 5.0000E+00 4.9496E+00-5.0400E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8797E+00 1.9880E+00 1.0831E-01 | --- OH- c 1.2035E-01 1.2035E-02-1.0831E-01 | @@ -607,35 +607,35 @@ VCS CALCULATION METHOD --- 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 = -1.0101365895000E+03 - --- subroutine FORCE: Beginning Slope = -17.0012 - --- subroutine FORCE: End Slope = -16.2445 + --- 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 ------------------------------------------------------------------------------------------------------- --- 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 4.950000E+00 -6.616232E+01 -6.651386E+01 - --- Cl- 5.000000E+00 4.950000E+00 -3.768766E+01 -3.686981E+01 - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- 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 + --- 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 -1.260981E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- OH 3.720999E-14 3.720999E-15 -1.237955E+02 -1.260982E+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 2.256174E-25 -1.668861E+02 -1.783990E+02 3.171423E+01 2.104622E+01 - --- NaCl 0 3.546703E-44 3.546703E-42 -2.022440E+02 -1.976388E+02 -9.839401E+01 -9.425515E+01 - --- O2 0 1.544580E-41 1.544580E-39 -1.200312E+02 -1.154260E+02 -2.204965E+01 -9.923976E+00 - --- NaCl(S) 1 0.000000E+00 5.000000E-02 -1.745168E+02 -1.745168E+02 -7.066681E+01 -7.113311E+01 - --- H2 1 1.860500E-14 1.860500E-15 -4.871886E+01 -5.102145E+01 1.008907E+02 9.567274E+01 - --- Norms of Delta G(): 8.347351E+01 7.890979E+01 + --- 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 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 1.1912035E+01 - --- air = 4.0000000E+00 + --- NaCl_electrolyte = 1.1911235E+01 + --- air = 4.0004000E+00 --- NaCl(S) = 5.0000000E-02 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02 - --- Total New Dimensionless Gibbs Free Energy = -1.0101365895000E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.0101404441423E+03 --- Increment counter increased, step is accepted: 1 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -649,22 +649,22 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- 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-25 0.0000E+00 2.1046E+01 | Skipped: IC = 0 and DG >0: 2.105E+01 - --- NaCl 3.5467E-42 3.3430E-40 -9.4255E+01 | Normal Calc - --- O2 1.5446E-39 1.5328E-38 -9.9240E+00 | Normal Calc - --- NaCl(S) 5.0000E-02 4.9500E+00 -7.1133E+01 | Delta damped from 176.054 to 4.95 due to component 0 ( Na+) going neg - --- H2 1.8605E-15 -1.8605E-15 9.5673E+01 | Delta damped from -5.9333e-14 to -1.8605e-15 due to component 5 ( OH) going neg + --- 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-25 2.2562E-25 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-42 3.5467E-42 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-39 1.5446E-39 0.0000E+00 | minor species not considered - --- NaCl(S) 1 5.0000E-02 2.5250E+00 2.4750E+00 | Line Search reduced step size from 4.95 to 2.475 + --- 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 2.5248E+00 2.4748E+00 | Line Search reduced step size from 4.9496 to 2.4748 --- H2 1 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00 - --- Na+ c 4.9500E+00 2.4750E+00-2.4750E+00 | - --- Cl- c 4.9500E+00 2.4750E+00-2.4750E+00 | + --- Na+ c 4.9496E+00 2.4748E+00-2.4748E+00 | + --- Cl- c 4.9496E+00 2.4748E+00-2.4748E+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 | @@ -674,36 +674,36 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.0101365895000E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.1714444228373E+03 - --- subroutine FORCE: Beginning Slope = -177.323 - --- subroutine FORCE: End Slope = -100.667 + --- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.1714270977885E+03 + --- subroutine FORCE: Beginning Slope = -177.309 + --- subroutine FORCE: End Slope = -100.647 --- 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 - --- Na+ 4.950000E+00 2.475000E+00 -6.651386E+01 -8.195038E+01 - --- Cl- 4.950000E+00 2.475000E+00 -3.686981E+01 -5.219644E+01 - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- H2O(L) 1.987965E+00 1.998797E+00 -1.994452E+02 -1.533394E+02 - --- OH- 1.203483E-02 1.203483E-03 -9.656442E+01 -9.615932E+01 - --- OH 3.720999E-15 3.720999E-16 -1.260981E+02 -1.284007E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-02 1.203483E-03 1.425959E+01 1.214385E+01 1.171404E+02 6.932389E+01 - --- H2O 0 2.256174E-25 2.256174E-25 -1.783990E+02 -1.783990E+02 2.104622E+01 -2.505965E+01 - --- NaCl 0 3.546703E-42 3.546703E-42 -1.976388E+02 -1.976388E+02 -9.425515E+01 -6.349200E+01 - --- O2 0 1.544580E-39 1.544580E-39 -1.154260E+02 -1.154260E+02 -9.923976E+00 9.149810E+01 - --- NaCl(S) 1 5.000000E-02 2.525000E+00 -1.745168E+02 -1.745168E+02 -7.113311E+01 -4.036997E+01 - --- H2 1 1.860500E-15 1.860500E-16 -5.102145E+01 -5.332403E+01 9.567274E+01 -3.446752E+00 - --- Norms of Delta G(): 7.890979E+01 5.697739E+01 + --- Na+ 4.949600E+00 2.474800E+00 -6.651394E+01 -8.195274E+01 + --- Cl- 4.949600E+00 2.474800E+00 -3.686990E+01 -5.219880E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- H2O(L) 1.987965E+00 1.998797E+00 -1.994452E+02 -1.533335E+02 + --- OH- 1.203483E-02 1.203483E-03 -9.656442E+01 -9.615896E+01 + --- OH 3.720999E-15 3.720999E-16 -1.260982E+02 -1.284008E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 1.203483E-02 1.203483E-03 1.425959E+01 1.214346E+01 1.171404E+02 6.931801E+01 + --- H2O 0 2.256173E-30 2.256173E-30 -1.899120E+02 -1.899120E+02 9.533195E+00 -3.657852E+01 + --- NaCl 0 4.000000E-04 4.000000E-04 -1.100204E+02 -1.100204E+02 -6.636575E+00 2.413113E+01 + --- O2 0 5.819043E-32 5.819043E-32 -9.798165E+01 -9.798165E+01 7.520803E+00 1.089546E+02 + --- NaCl(S) 1 5.000000E-02 2.524800E+00 -1.745168E+02 -1.745168E+02 -7.113295E+01 -4.036525E+01 + --- H2 1 1.860500E-15 1.860500E-16 -5.102155E+01 -5.332413E+01 9.567244E+01 -3.458737E+00 + --- Norms of Delta G(): 6.846711E+01 5.807710E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 6.9512035E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 2.5250000E+00 + --- NaCl_electrolyte = 6.9508035E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 2.5248000E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.0101365895000E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.1714444228373E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.1714270977885E+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 @@ -736,13 +736,13 @@ VCS CALCULATION METHOD --- 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 2.52 2.48 2 0.0012 3.72e-16 0 + --- Components Moles: 4 2.52 2.47 2 0.0012 3.72e-16 0 --- NonComponent| Moles | N2 NaCl(S) Na+ H2O(L) OH- OH CO2 --- 7 H+ | 0.0012| -0.00 -0.00 0.00 -1.00 1.00 -0.00 -0.00 - --- 8 H2O | 2.26e-25| -0.00 -0.00 0.00 -1.00 -0.00 -0.00 -0.00 - --- 9 NaCl | 3.55e-42| -0.00 -1.00 0.00 0.00 -0.00 -0.00 -0.00 - --- 10 O2 | 1.54e-39| -0.00 -0.00 0.00 2.00 -0.00 -4.00 -0.00 - --- 11 Cl- | 2.48| -0.00 -1.00 1.00 0.00 -0.00 -0.00 -0.00 + --- 8 H2O | 2.26e-30| -0.00 -0.00 0.00 -1.00 -0.00 -0.00 -0.00 + --- 9 NaCl | 0.0004| -0.00 -1.00 0.00 0.00 -0.00 -0.00 -0.00 + --- 10 O2 | 5.82e-32| -0.00 -0.00 0.00 2.00 -0.00 -4.00 -0.00 + --- 11 Cl- | 2.47| -0.00 -1.00 1.00 0.00 -0.00 -0.00 -0.00 --- 12 H2 | 1.86e-16| -0.00 -0.00 0.00 -2.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- --- MAJOR-MINOR decision is reavaluated: All species are minor except for: @@ -761,62 +761,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-03 -1.2035E-03 6.9324E+01 | Delta damped from -0.0403087 to -0.00120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-25 5.6539E-24 -2.5060E+01 | Normal Calc - --- NaCl 3.5467E-42 8.2007E-41 -2.3122E+01 | Normal Calc - --- O2 1.5446E-39 0.0000E+00 9.1498E+01 | Skipped: IC = 0 and DG >0: 9.150E+01 - --- Cl- 2.4750E+00 -1.7110E+00 4.0370E+01 | Normal calc: diag adjusted from 0.232641 to 23.594 due to act coeff - --- H2 1.8605E-16 2.1376E-16 -3.4468E+00 | Normal calc: diag adjusted from 1.61247e+16 to 1.61247e+16 due to act coeff + --- H+ 1.2035E-03 -1.2035E-03 6.9318E+01 | Delta damped from -0.0403055 to -0.00120348 due to component 4 ( OH-) going neg + --- H2O 2.2562E-30 8.2527E-29 -3.6579E+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 1.0895E+02 | Skipped: IC = 0 and DG >0: 1.090E+02 + --- Cl- 2.4748E+00 -1.7109E+00 4.0365E+01 | Normal calc: diag adjusted from 0.232673 to 23.5929 due to act coeff + --- H2 1.8605E-16 2.1450E-16 -3.4587E+00 | Normal calc: diag adjusted from 1.61247e+16 to 1.61247e+16 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.2035E-03 1.2035E-04-1.0831E-03 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-25 2.2562E-23 2.2336E-23 | minor species alternative calc - --- NaCl 0 3.5467E-42 3.5467E-40 3.5112E-40 | minor species alternative calc - --- O2 0 1.5446E-39 1.5446E-44-1.5446E-39 | minor species alternative calc - --- Cl- 1 2.4750E+00 7.6397E-01-1.7110E+00 | Normal Major Calc - --- H2 1 1.8605E-16 3.9981E-16 2.1376E-16 | Normal Major Calc + --- H2O 0 2.2562E-30 1.7347E-14 1.7347E-14 | 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 + --- Cl- 1 2.4748E+00 7.6389E-01-1.7109E+00 | Normal Major Calc + --- H2 1 1.8605E-16 4.0055E-16 2.1450E-16 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 2.5250E+00 4.2360E+00 1.7110E+00 | - --- Na+ c 2.4750E+00 7.6397E-01-1.7110E+00 | + --- NaCl(S) c 2.5248E+00 4.2361E+00 1.7113E+00 | + --- Na+ c 2.4748E+00 7.6389E-01-1.7109E+00 | --- H2O(L) c 1.9988E+00 1.9999E+00 1.0831E-03 | --- OH- c 1.2035E-03 1.2035E-04-1.0831E-03 | - --- OH c 3.7210E-16 7.9961E-16 4.2751E-16 | + --- OH c 3.7210E-16 8.0110E-16 4.2900E-16 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.1714444228373E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2106119897509E+03 - --- subroutine FORCE: Beginning Slope = -69.1492 - --- subroutine FORCE: End Slope = -13.5582 + --- Total Old Dimensionless Gibbs Free Energy = -1.1714270977885E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2106126373154E+03 + --- subroutine FORCE: Beginning Slope = -69.1622 + --- subroutine FORCE: End Slope = -13.5717 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 2.525000E+00 4.236028E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.475000E+00 7.639723E-01 -8.195038E+01 -9.818651E+01 - --- H2O(L) 1.998797E+00 1.999880E+00 -1.533394E+02 -1.259451E+02 - --- OH- 1.203483E-03 1.203483E-04 -9.615932E+01 -9.745470E+01 - --- OH 3.720999E-16 7.996120E-16 -1.284007E+02 -1.276357E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-03 1.203483E-04 1.214385E+01 8.612743E-01 6.932389E+01 2.935168E+01 - --- H2O 0 2.256174E-25 2.256174E-23 -1.783990E+02 -1.737938E+02 -2.505965E+01 -4.784873E+01 - --- NaCl 0 3.546703E-42 3.546703E-40 -1.976388E+02 -1.930336E+02 -2.312203E+01 -1.851686E+01 - --- O2 0 1.544580E-39 1.544580E-44 -1.154260E+02 -1.269390E+02 9.149810E+01 1.317138E+02 - --- Cl- 1 2.475000E+00 7.639723E-01 -5.219644E+01 -6.842487E+01 4.036997E+01 7.905404E+00 - --- H2 1 1.860500E-16 3.998060E-16 -5.332403E+01 -5.255907E+01 -3.446752E+00 -5.594035E+01 - --- Norms of Delta G(): 5.161061E+01 6.329066E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304522E+01 + --- NaCl(S) 2.524800E+00 4.236110E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.474800E+00 7.638904E-01 -8.195274E+01 -9.818712E+01 + --- H2O(L) 1.998797E+00 1.999880E+00 -1.533335E+02 -1.259446E+02 + --- OH- 1.203483E-03 1.203483E-04 -9.615896E+01 -9.745474E+01 + --- OH 3.720999E-16 8.010985E-16 -1.284008E+02 -1.276339E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082000E+02 + --- H+ 1 1.203483E-03 1.203483E-04 1.214346E+01 8.605827E-01 6.931801E+01 2.935049E+01 + --- H2O 0 2.256173E-30 1.734686E-14 -1.899120E+02 -1.533334E+02 -3.657852E+01 -2.738877E+01 + --- NaCl 0 4.000000E-04 4.000001E-14 -1.100204E+02 -1.330462E+02 6.449638E+01 4.147063E+01 + --- O2 0 5.819043E-32 5.819045E-42 -9.798165E+01 -1.210074E+02 1.089546E+02 1.376389E+02 + --- Cl- 1 2.474800E+00 7.638904E-01 -5.219880E+01 -6.842548E+01 4.036525E+01 7.904190E+00 + --- H2 1 1.860500E-16 4.005493E-16 -5.332413E+01 -5.255721E+01 -3.458737E+00 -5.593571E+01 + --- Norms of Delta G(): 6.300155E+01 6.515002E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 3.5280650E+00 + --- NaCl_electrolyte = 3.5279012E+00 --- air = 4.0000000E+00 - --- NaCl(S) = 4.2360277E+00 + --- NaCl(S) = 4.2361096E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.1714444228373E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2106119897509E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.1714270977885E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2106126373154E+03 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -829,62 +829,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-04 -1.2035E-04 2.9352E+01 | Delta damped from -0.00176456 to -0.000120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-23 1.0796E-21 -4.7849E+01 | Normal Calc - --- NaCl 3.5467E-40 6.5674E-39 -1.8517E+01 | Normal Calc - --- O2 1.5446E-44 0.0000E+00 1.3171E+02 | Skipped: IC = 0 and DG >0: 1.317E+02 - --- Cl- 7.6397E-01 -5.3368E-01 7.9054E+00 | Normal calc: diag adjusted from 1.48413 to 14.8131 due to act coeff - --- H2 3.9981E-16 7.4551E-15 -5.5940E+01 | Normal calc: diag adjusted from 7.50364e+15 to 7.50364e+15 due to act coeff + --- H+ 1.2035E-04 -1.2035E-04 2.9350E+01 | Delta damped from -0.00176449 to -0.000120348 due to component 4 ( OH-) going neg + --- H2O 1.7347E-14 4.7511E-13 -2.7389E+01 | Normal calc: diag adjusted from 5.76473e+13 to 5.76473e+13 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 1.3764E+02 | Skipped: IC = 0 and DG >0: 1.376E+02 + --- Cl- 7.6389E-01 -5.3361E-01 7.9042E+00 | Normal calc: diag adjusted from 1.48436 to 14.8128 due to act coeff + --- H2 4.0055E-16 7.4683E-15 -5.5936E+01 | Normal calc: diag adjusted from 7.48972e+15 to 7.48972e+15 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 1.2035E-04 1.2035E-05-1.0831E-04 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-23 2.2562E-23 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-40 3.5467E-40 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-44 1.5446E-44 0.0000E+00 | minor species not considered - --- Cl- 1 7.6397E-01 2.3030E-01-5.3368E-01 | Normal Major Calc - --- H2 1 3.9981E-16 7.8549E-15 7.4551E-15 | Normal Major Calc + --- H2O 0 1.7347E-14 1.7347E-14 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 + --- Cl- 1 7.6389E-01 2.3029E-01-5.3361E-01 | Normal Major Calc + --- H2 1 4.0055E-16 7.8689E-15 7.4683E-15 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.2360E+00 4.7697E+00 5.3368E-01 | - --- Na+ c 7.6397E-01 2.3030E-01-5.3368E-01 | + --- NaCl(S) c 4.2361E+00 4.7697E+00 5.3361E-01 | + --- Na+ c 7.6389E-01 2.3029E-01-5.3361E-01 | --- H2O(L) c 1.9999E+00 2.0000E+00 1.0831E-04 | --- OH- c 1.2035E-04 1.2035E-05-1.0831E-04 | - --- OH c 7.9961E-16 1.5710E-14 1.4910E-14 | + --- OH c 8.0110E-16 1.5738E-14 1.4937E-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 = -1.2106119897509E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127707270703E+03 - --- subroutine FORCE: Beginning Slope = -4.22211 - --- subroutine FORCE: End Slope = -0.0636751 + --- Total Old Dimensionless Gibbs Free Energy = -1.2106126373154E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127707282422E+03 + --- subroutine FORCE: Beginning Slope = -4.2209 + --- subroutine FORCE: End Slope = -0.0635798 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.236028E+00 4.769705E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 7.639723E-01 2.302954E-01 -9.818651E+01 -1.020814E+02 - --- H2O(L) 1.999880E+00 1.999988E+00 -1.259451E+02 -1.240164E+02 - --- OH- 1.203483E-04 1.203483E-05 -9.745470E+01 -1.000912E+02 - --- OH 7.996120E-16 1.570980E-14 -1.276357E+02 -1.246578E+02 + --- NaCl(S) 4.236110E+00 4.769715E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 7.638904E-01 2.302853E-01 -9.818712E+01 -1.020815E+02 + --- H2O(L) 1.999880E+00 1.999988E+00 -1.259446E+02 -1.240164E+02 + --- OH- 1.203483E-04 1.203483E-05 -9.745474E+01 -1.000912E+02 + --- OH 8.010985E-16 1.573777E-14 -1.276339E+02 -1.246561E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-04 1.203483E-05 8.612743E-01 -6.369208E+00 2.935168E+01 1.755602E+01 - --- H2O 0 2.256174E-23 2.256174E-23 -1.737938E+02 -1.737938E+02 -4.784873E+01 -4.977744E+01 - --- NaCl 0 3.546703E-40 3.546703E-40 -1.930336E+02 -1.930336E+02 -1.851686E+01 -1.851686E+01 - --- O2 0 1.544580E-44 1.544580E-44 -1.269390E+02 -1.269390E+02 1.317138E+02 1.236596E+02 - --- Cl- 1 7.639723E-01 2.302954E-01 -6.842487E+01 -7.231959E+01 7.905404E+00 1.157509E-01 - --- H2 1 3.998060E-16 7.854902E-15 -5.255907E+01 -4.958116E+01 -5.594035E+01 -5.086405E+01 - --- Norms of Delta G(): 6.329066E+01 5.917170E+01 + --- H+ 1 1.203483E-04 1.203483E-05 8.605827E-01 -6.369306E+00 2.935049E+01 1.755590E+01 + --- H2O 0 1.734686E-14 1.734686E-14 -1.533334E+02 -1.533334E+02 -2.738877E+01 -2.931704E+01 + --- NaCl 0 4.000001E-14 4.000001E-14 -1.330462E+02 -1.330462E+02 4.147063E+01 4.147063E+01 + --- O2 0 5.819045E-42 5.819045E-42 -1.210074E+02 -1.210074E+02 1.376389E+02 1.295841E+02 + --- Cl- 1 7.638904E-01 2.302853E-01 -6.842548E+01 -7.231967E+01 7.904190E+00 1.155879E-01 + --- H2 1 4.005493E-16 7.868885E-15 -5.255721E+01 -4.957938E+01 -5.593571E+01 -5.085875E+01 + --- Norms of Delta G(): 6.515002E+01 6.091821E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4606029E+00 + --- NaCl_electrolyte = 2.4605826E+00 --- air = 4.0000000E+00 - --- NaCl(S) = 4.7697046E+00 + --- NaCl(S) = 4.7697147E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2106119897509E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127707270703E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2106126373154E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127707282422E+03 --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -896,61 +896,61 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-05 -1.2035E-05 1.7556E+01 | Delta damped from -0.000105641 to -1.20348e-05 due to component 4 ( OH-) going neg - --- H2O 2.2562E-23 1.1231E-21 -4.9777E+01 | Normal Calc - --- NaCl 3.5467E-40 6.5674E-39 -1.8517E+01 | Normal Calc - --- O2 1.5446E-44 0.0000E+00 1.2366E+02 | Skipped: IC = 0 and DG >0: 1.237E+02 - --- Cl- 2.3030E-01 -7.1963E-03 1.1575E-01 | Normal calc: diag adjusted from 7.05888 to 16.0847 due to act coeff - --- H2 7.8549E-15 1.3318E-13 -5.0864E+01 | Normal calc: diag adjusted from 3.81927e+14 to 3.81927e+14 due to act coeff + --- H+ 1.2035E-05 -1.2035E-05 1.7556E+01 | Delta damped from -0.00010564 to -1.20348e-05 due to component 4 ( OH-) going neg + --- H2O 1.7347E-14 5.0856E-13 -2.9317E+01 | Normal calc: diag adjusted from 5.76473e+13 to 5.76473e+13 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 1.2958E+02 | Skipped: IC = 0 and DG >0: 1.296E+02 + --- Cl- 2.3029E-01 -7.1861E-03 1.1559E-01 | Normal calc: diag adjusted from 7.05925 to 16.0849 due to act coeff + --- H2 7.8689E-15 1.3340E-13 -5.0859E+01 | Normal calc: diag adjusted from 3.81248e+14 to 3.81248e+14 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 1.2035E-05 1.2035E-06-1.0831E-05 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-23 2.2562E-23 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-40 3.5467E-40 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-44 1.5446E-44 0.0000E+00 | minor species not considered - --- Cl- 1 2.3030E-01 2.2314E-01-7.1597E-03 | Line Search reduced step size from -0.00719634 to -0.00715967 - --- H2 1 7.8549E-15 1.4103E-13 1.3318E-13 | Normal Major Calc + --- H2O 0 1.7347E-14 1.7347E-14 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 + --- Cl- 1 2.3029E-01 2.2314E-01-7.1495E-03 | Line Search reduced step size from -0.00718611 to -0.00714954 + --- H2 1 7.8689E-15 1.4127E-13 1.3340E-13 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7697E+00 4.7769E+00 7.1597E-03 | - --- Na+ c 2.3030E-01 2.2314E-01-7.1597E-03 | + --- NaCl(S) c 4.7697E+00 4.7769E+00 7.1495E-03 | + --- Na+ c 2.3029E-01 2.2314E-01-7.1495E-03 | --- H2O(L) c 2.0000E+00 2.0000E+00 1.0831E-05 | --- OH- c 1.2035E-05 1.2035E-06-1.0831E-05 | - --- OH c 1.5710E-14 2.8206E-13 2.6635E-13 | + --- OH c 1.5738E-14 2.8254E-13 2.6680E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270703E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127707282422E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713152646E+03 - --- subroutine FORCE: Beginning Slope = -0.00101889 - --- subroutine FORCE: End Slope = -0.000138439 + --- subroutine FORCE: Beginning Slope = -0.00101655 + --- subroutine FORCE: End Slope = -0.00013844 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.769705E+00 4.776864E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.302954E-01 2.231357E-01 -1.020814E+02 -1.021394E+02 + --- NaCl(S) 4.769715E+00 4.776864E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.302853E-01 2.231357E-01 -1.020815E+02 -1.021394E+02 --- H2O(L) 1.999988E+00 1.999999E+00 -1.240164E+02 -1.240032E+02 --- OH- 1.203483E-05 1.203483E-06 -1.000912E+02 -1.023969E+02 - --- OH 1.570980E-14 2.820646E-13 -1.246578E+02 -1.217700E+02 + --- OH 1.573777E-14 2.825389E-13 -1.246561E+02 -1.217683E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-05 1.203483E-06 -6.369208E+00 -8.741424E+00 1.755602E+01 1.286494E+01 - --- H2O 0 2.256174E-23 2.256174E-23 -1.737938E+02 -1.737938E+02 -4.977744E+01 -4.979059E+01 - --- NaCl 0 3.546703E-40 3.546703E-40 -1.930336E+02 -1.930336E+02 -1.851686E+01 -1.851686E+01 - --- O2 0 1.544580E-44 1.544580E-44 -1.269390E+02 -1.269390E+02 1.236596E+02 1.121345E+02 - --- Cl- 1 2.302954E-01 2.231357E-01 -7.231959E+01 -7.237753E+01 1.157509E-01 -1.264758E-04 - --- H2 1 7.854902E-15 1.410323E-13 -4.958116E+01 -4.669331E+01 -5.086405E+01 -4.222679E+01 - --- Norms of Delta G(): 5.917170E+01 5.376605E+01 + --- H+ 1 1.203483E-05 1.203483E-06 -6.369306E+00 -8.741424E+00 1.755590E+01 1.286494E+01 + --- H2O 0 1.734686E-14 1.734686E-14 -1.533334E+02 -1.533334E+02 -2.931704E+01 -2.933017E+01 + --- NaCl 0 4.000001E-14 4.000001E-14 -1.330462E+02 -1.330462E+02 4.147063E+01 4.147063E+01 + --- O2 0 5.819045E-42 5.819045E-42 -1.210074E+02 -1.210074E+02 1.295841E+02 1.180593E+02 + --- Cl- 1 2.302853E-01 2.231357E-01 -7.231967E+01 -7.237753E+01 1.155879E-01 -1.264886E-04 + --- H2 1 7.868885E-15 1.412694E-13 -4.957938E+01 -4.669163E+01 -5.085875E+01 -4.222175E+01 + --- Norms of Delta G(): 6.091821E+01 5.547711E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462727E+00 --- air = 4.0000000E+00 --- NaCl(S) = 4.7768643E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270703E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127707282422E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2127713152646E+03 --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed @@ -966,61 +966,61 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 1.2035E-06 -1.2035E-06 1.2865E+01 | Delta damped from -7.74136e-06 to -1.20348e-06 due to component 4 ( OH-) going neg - --- H2O 2.2562E-23 1.1234E-21 -4.9791E+01 | Normal Calc - --- NaCl 3.5467E-40 6.5674E-39 -1.8517E+01 | Normal Calc - --- O2 1.5446E-44 0.0000E+00 1.1213E+02 | Skipped: IC = 0 and DG >0: 1.121E+02 - --- Cl- 2.2314E-01 7.7827E-06 -1.2648E-04 | Normal calc: diag adjusted from 7.32801 to 16.2508 due to act coeff - --- H2 1.4103E-13 1.9851E-12 -4.2227E+01 | Normal calc: diag adjusted from 2.12717e+13 to 2.12717e+13 due to act coeff + --- H2O 1.7347E-14 5.0879E-13 -2.9330E+01 | Normal calc: diag adjusted from 5.76473e+13 to 5.76473e+13 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 1.1806E+02 | Skipped: IC = 0 and DG >0: 1.181E+02 + --- Cl- 2.2314E-01 7.7835E-06 -1.2649E-04 | Normal calc: diag adjusted from 7.32801 to 16.2508 due to act coeff + --- H2 1.4127E-13 1.9882E-12 -4.2222E+01 | Normal calc: diag adjusted from 2.1236e+13 to 2.1236e+13 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.2035E-06 1.2035E-07-1.0831E-06 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-23 2.2562E-21 2.2336E-21 | minor species alternative calc - --- NaCl 0 3.5467E-40 3.5467E-38 3.5112E-38 | minor species alternative calc - --- O2 0 1.5446E-44 1.5446E-49-1.5446E-44 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 7.7827E-06 | Normal Major Calc - --- H2 1 1.4103E-13 2.1261E-12 1.9851E-12 | Normal Major Calc + --- H2O 0 1.7347E-14 4.0000E-04 4.0000E-04 | 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 + --- Cl- 1 2.2314E-01 2.2314E-01 7.7835E-06 | Normal Major Calc + --- H2 1 1.4127E-13 2.1295E-12 1.9882E-12 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-7.7827E-06 | - --- Na+ c 2.2314E-01 2.2314E-01 7.7827E-06 | - --- H2O(L) c 2.0000E+00 2.0000E+00 1.0831E-06 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-7.7835E-06 | + --- Na+ c 2.2314E-01 2.2314E-01 7.7835E-06 | + --- H2O(L) c 2.0000E+00 1.9996E+00-3.9892E-04 | --- OH- c 1.2035E-06 1.2035E-07-1.0831E-06 | - --- OH c 2.8206E-13 4.2523E-12 3.9702E-12 | + --- OH c 2.8254E-13 4.2590E-12 3.9764E-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 = -1.2127713152646E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713275877E+03 - --- subroutine FORCE: Beginning Slope = -1.39355e-05 - --- subroutine FORCE: End Slope = -8.94671e-06 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739151271E+03 + --- subroutine FORCE: Beginning Slope = -0.011746 + --- subroutine FORCE: End Slope = -0.00219649 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01 --- NaCl(S) 4.776864E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231357E-01 2.231435E-01 -1.021394E+02 -1.021393E+02 - --- H2O(L) 1.999999E+00 2.000000E+00 -1.240032E+02 -1.240032E+02 - --- OH- 1.203483E-06 1.203483E-07 -1.023969E+02 -1.046995E+02 - --- OH 2.820646E-13 4.252292E-12 -1.217700E+02 -1.190569E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-06 1.203483E-07 -8.741424E+00 -1.104393E+01 1.286494E+01 8.259857E+00 - --- H2O 0 2.256174E-23 2.256174E-21 -1.737938E+02 -1.691887E+02 -4.979059E+01 -4.518541E+01 - --- NaCl 0 3.546703E-40 3.546703E-38 -1.930336E+02 -1.884285E+02 -1.851686E+01 -1.391169E+01 - --- O2 0 1.544580E-44 1.544580E-49 -1.269390E+02 -1.384519E+02 1.121345E+02 8.976923E+01 - --- Cl- 1 2.231357E-01 2.231435E-01 -7.237753E+01 -7.237747E+01 -1.264758E-04 -1.295716E-05 - --- H2 1 1.410323E-13 2.126146E-12 -4.669331E+01 -4.398023E+01 -4.222679E+01 -3.408753E+01 - --- Norms of Delta G(): 5.376605E+01 4.382533E+01 + --- Na+ 2.231357E-01 2.231435E-01 -1.021394E+02 -1.021390E+02 + --- H2O(L) 1.999999E+00 1.999600E+00 -1.240032E+02 -1.240033E+02 + --- OH- 1.203483E-06 1.203483E-07 -1.023969E+02 -1.046992E+02 + --- OH 2.825389E-13 4.258968E-12 -1.217683E+02 -1.190554E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 + --- H+ 1 1.203483E-06 1.203483E-07 -8.741424E+00 -1.104330E+01 1.286494E+01 8.260791E+00 + --- H2O 0 1.734686E-14 4.000000E-04 -1.533334E+02 -1.294722E+02 -2.933017E+01 -5.468858E+00 + --- NaCl 0 4.000001E-14 4.000004E-24 -1.330462E+02 -1.560721E+02 4.147063E+01 1.844468E+01 + --- O2 0 5.819045E-42 5.819042E-52 -1.210074E+02 -1.440334E+02 1.180593E+02 8.418172E+01 + --- Cl- 1 2.231357E-01 2.231435E-01 -7.237753E+01 -7.237711E+01 -1.264886E-04 7.124068E-04 + --- H2 1 1.412694E-13 2.129484E-12 -4.669163E+01 -4.397876E+01 -4.222175E+01 -3.408297E+01 + --- Norms of Delta G(): 5.547711E+01 3.804945E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462872E+00 - --- air = 4.0000000E+00 + --- NaCl_electrolyte = 2.4458872E+00 + --- air = 4.0004000E+00 --- NaCl(S) = 4.7768565E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2127713152646E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713275877E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127739151271E+03 --- Increment counter increased, step is accepted: 6 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1033,62 +1033,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-07 -1.2035E-07 8.2599E+00 | Delta damped from -4.9703e-07 to -1.20348e-07 due to component 4 ( OH-) going neg - --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc - --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc - --- O2 1.5446E-49 0.0000E+00 8.9769E+01 | Skipped: IC = 0 and DG >0: 8.977E+01 - --- Cl- 2.2314E-01 7.9733E-07 -1.2957E-05 | Normal calc: diag adjusted from 7.32771 to 16.2506 due to act coeff - --- H2 2.1261E-12 2.4158E-11 -3.4088E+01 | Normal calc: diag adjusted from 1.411e+12 to 1.411e+12 due to act coeff + --- H+ 1.2035E-07 -1.2035E-07 8.2608E+00 | Delta damped from -4.97086e-07 to -1.20348e-07 due to component 4 ( OH-) going neg + --- H2O 4.0000E-04 2.1876E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.84 to 2499.95 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8445E+01 | Skipped: IC = 0 and DG >0: 1.844E+01 + --- O2 5.8190E-52 0.0000E+00 8.4182E+01 | Skipped: IC = 0 and DG >0: 8.418E+01 + --- Cl- 2.2314E-01 -4.3833E-05 7.1241E-04 | Normal calc: diag adjusted from 7.32744 to 16.2528 due to act coeff + --- H2 2.1295E-12 2.4193E-11 -3.4083E+01 | Normal calc: diag adjusted from 1.40879e+12 to 1.40879e+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 1.2035E-07 1.2035E-08-1.0831E-07 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-38 3.5467E-38 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-49 1.5446E-49 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 7.9733E-07 | Normal Major Calc - --- H2 1 2.1261E-12 2.6285E-11 2.4158E-11 | Normal Major Calc + --- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered + --- 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 + --- Cl- 1 2.2314E-01 2.2310E-01-4.3832E-05 | Line Search reduced step size from -4.3833e-05 to -4.38315e-05 + --- H2 1 2.1295E-12 2.6323E-11 2.4193E-11 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-7.9733E-07 | - --- Na+ c 2.2314E-01 2.2314E-01 7.9733E-07 | - --- H2O(L) c 2.0000E+00 2.0000E+00 1.0827E-07 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 4.3832E-05 | + --- Na+ c 2.2314E-01 2.2310E-01-4.3832E-05 | + --- H2O(L) c 1.9996E+00 1.9996E+00 1.0827E-07 | --- OH- c 1.2035E-07 1.2035E-08-1.0831E-07 | - --- OH c 4.2523E-12 5.2569E-11 4.8317E-11 | + --- OH c 4.2590E-12 5.2645E-11 4.8386E-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 = -1.2127713275877E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283219E+03 - --- subroutine FORCE: Beginning Slope = -8.95488e-07 - --- subroutine FORCE: End Slope = -3.96495e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739151271E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739158769E+03 + --- subroutine FORCE: Beginning Slope = -9.26806e-07 + --- subroutine FORCE: End Slope = -3.96482e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231435E-01 2.231443E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240032E+02 -1.240033E+02 - --- OH- 1.203483E-07 1.203483E-08 -1.046995E+02 -1.070020E+02 - --- OH 4.252292E-12 5.256900E-11 -1.190569E+02 -1.165422E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-07 1.203483E-08 -1.104393E+01 -1.334651E+01 8.259857E+00 3.654696E+00 - --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 -4.518541E+01 -4.518541E+01 - --- NaCl 0 3.546703E-38 3.546703E-38 -1.884285E+02 -1.884285E+02 -1.391169E+01 -1.391169E+01 - --- O2 0 1.544580E-49 1.544580E-49 -1.384519E+02 -1.384519E+02 8.976923E+01 7.971055E+01 - --- Cl- 1 2.231435E-01 2.231443E-01 -7.237747E+01 -7.237747E+01 -1.295716E-05 -1.295562E-06 - --- H2 1 2.126146E-12 2.628450E-11 -4.398023E+01 -4.146556E+01 -3.408753E+01 -2.654353E+01 - --- Norms of Delta G(): 4.382533E+01 3.938474E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- NaCl(S) 4.776856E+00 4.776900E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231435E-01 2.230997E-01 -1.021390E+02 -1.021393E+02 + --- H2O(L) 1.999600E+00 1.999600E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.203483E-07 1.203483E-08 -1.046992E+02 -1.070018E+02 + --- OH 4.258968E-12 5.264505E-11 -1.190554E+02 -1.165409E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 1.203483E-07 1.203483E-08 -1.104330E+01 -1.334631E+01 8.260791E+00 3.655096E+00 + --- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.468858E+00 -5.468938E+00 + --- NaCl 0 4.000004E-24 4.000004E-24 -1.560721E+02 -1.560721E+02 1.844468E+01 1.844468E+01 + --- O2 0 5.819042E-52 5.819042E-52 -1.440334E+02 -1.440334E+02 8.418172E+01 7.412370E+01 + --- Cl- 1 2.231435E-01 2.230997E-01 -7.237711E+01 -7.237747E+01 7.124068E-04 -1.295812E-06 + --- H2 1 2.129484E-12 2.632253E-11 -4.397876E+01 -4.146421E+01 -3.408297E+01 -2.653949E+01 + --- Norms of Delta G(): 3.804945E+01 3.312135E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462887E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.7768557E+00 + --- NaCl_electrolyte = 2.4457994E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 4.7769003E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275877E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283219E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739151271E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127739158769E+03 --- Increment counter increased, step is accepted: 7 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1100,62 +1100,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-08 -1.2035E-08 3.6547E+00 | Delta damped from -2.19918e-08 to -1.20348e-08 due to component 4 ( OH-) going neg - --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc - --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc - --- O2 1.5446E-49 0.0000E+00 7.9711E+01 | Skipped: IC = 0 and DG >0: 7.971E+01 - --- Cl- 2.2314E-01 7.9724E-08 -1.2956E-06 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 2.6285E-11 2.3256E-10 -2.6544E+01 | Normal calc: diag adjusted from 1.14136e+11 to 1.14136e+11 due to act coeff + --- H+ 1.2035E-08 -1.2035E-08 3.6551E+00 | Delta damped from -2.19942e-08 to -1.20348e-08 due to component 4 ( OH-) going neg + --- H2O 4.0000E-04 2.1876E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.84 to 2499.95 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8445E+01 | Skipped: IC = 0 and DG >0: 1.844E+01 + --- O2 5.8190E-52 0.0000E+00 7.4124E+01 | Skipped: IC = 0 and DG >0: 7.412E+01 + --- Cl- 2.2310E-01 7.9724E-08 -1.2958E-06 | Normal calc: diag adjusted from 7.32915 to 16.2538 due to act coeff + --- H2 2.6323E-11 2.3286E-10 -2.6539E+01 | Normal calc: diag adjusted from 1.13971e+11 to 1.13971e+11 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 1.2035E-08 3.4390E-09-8.5958E-09 | Line Search reduced step size from -1.08314e-08 to -8.59584e-09 - --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-38 3.5467E-38 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-49 1.5446E-49 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 7.9724E-08 | Normal Major Calc - --- H2 1 2.6285E-11 2.5885E-10 2.3256E-10 | Normal Major Calc + --- H+ 1 1.2035E-08 3.4381E-09-8.5968E-09 | Line Search reduced step size from -1.08314e-08 to -8.59678e-09 + --- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered + --- 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 + --- Cl- 1 2.2310E-01 2.2310E-01 7.9724E-08 | Normal Major Calc + --- H2 1 2.6323E-11 2.5918E-10 2.3286E-10 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- NaCl(S) c 4.7769E+00 4.7769E+00-7.9724E-08 | - --- Na+ c 2.2314E-01 2.2314E-01 7.9724E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00 8.1307E-09 | - --- OH- c 1.2035E-08 3.4390E-09-8.5958E-09 | - --- OH c 5.2569E-11 5.1769E-10 4.6512E-10 | + --- Na+ c 2.2310E-01 2.2310E-01 7.9724E-08 | + --- H2O(L) c 1.9996E+00 1.9996E+00 8.1311E-09 | + --- OH- c 1.2035E-08 3.4381E-09-8.5968E-09 | + --- OH c 5.2645E-11 5.1837E-10 4.6572E-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 = -1.2127713283219E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283498E+03 - --- subroutine FORCE: Beginning Slope = -3.75883e-08 - --- subroutine FORCE: End Slope = -1.44577e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739158769E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739159049E+03 + --- subroutine FORCE: Beginning Slope = -3.76022e-08 + --- subroutine FORCE: End Slope = -1.44626e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231443E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-08 3.438997E-09 -1.070020E+02 -1.082547E+02 - --- OH 5.256900E-11 5.176912E-10 -1.165422E+02 -1.142550E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.203483E-08 3.438997E-09 -1.334651E+01 -1.459914E+01 3.654696E+00 1.149446E+00 - --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 -4.518541E+01 -4.518541E+01 - --- NaCl 0 3.546703E-38 3.546703E-38 -1.884285E+02 -1.884285E+02 -1.391169E+01 -1.391169E+01 - --- O2 0 1.544580E-49 1.544580E-49 -1.384519E+02 -1.384519E+02 7.971055E+01 7.056154E+01 - --- Cl- 1 2.231443E-01 2.231444E-01 -7.237747E+01 -7.237746E+01 -1.295562E-06 -1.019798E-07 - --- H2 1 2.628450E-11 2.588456E-10 -4.146556E+01 -3.917831E+01 -2.654353E+01 -1.968177E+01 - --- Norms of Delta G(): 3.938474E+01 3.559701E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- NaCl(S) 4.776900E+00 4.776900E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.230997E-01 2.230998E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999600E+00 1.999600E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.203483E-08 3.438056E-09 -1.070018E+02 -1.082547E+02 + --- OH 5.264505E-11 5.183693E-10 -1.165409E+02 -1.142538E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 1.203483E-08 3.438056E-09 -1.334631E+01 -1.459921E+01 3.655096E+00 1.149299E+00 + --- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.468938E+00 -5.468938E+00 + --- NaCl 0 4.000004E-24 4.000004E-24 -1.560721E+02 -1.560721E+02 1.844468E+01 1.844468E+01 + --- O2 0 5.819042E-52 5.819042E-52 -1.440334E+02 -1.440334E+02 7.412370E+01 6.497524E+01 + --- Cl- 1 2.230997E-01 2.230998E-01 -7.237747E+01 -7.237746E+01 -1.295812E-06 -1.020104E-07 + --- H2 1 2.632253E-11 2.591847E-10 -4.146421E+01 -3.917710E+01 -2.653949E+01 -1.967814E+01 + --- Norms of Delta G(): 3.312135E+01 2.881101E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.4457996E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 4.7769002E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283219E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283498E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739158769E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127739159049E+03 --- Increment counter increased, step is accepted: 8 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1167,62 +1167,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 3.4390E-09 -1.9765E-09 1.1494E+00 | Normal calc: diag adjusted from 5.81565e+08 to 5.81565e+08 due to act coeff - --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc - --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc - --- O2 1.5446E-49 0.0000E+00 7.0562E+01 | Skipped: IC = 0 and DG >0: 7.056E+01 - --- Cl- 2.2314E-01 6.2755E-09 -1.0198E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 2.5885E-10 1.6982E-09 -1.9682E+01 | Normal calc: diag adjusted from 1.15899e+10 to 1.15899e+10 due to act coeff + --- H+ 3.4381E-09 -1.9757E-09 1.1493E+00 | Normal calc: diag adjusted from 5.81724e+08 to 5.81724e+08 due to act coeff + --- H2O 4.0000E-04 2.1876E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.84 to 2499.95 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8445E+01 | Skipped: IC = 0 and DG >0: 1.844E+01 + --- O2 5.8190E-52 0.0000E+00 6.4975E+01 | Skipped: IC = 0 and DG >0: 6.498E+01 + --- Cl- 2.2310E-01 6.2761E-09 -1.0201E-07 | Normal calc: diag adjusted from 7.32914 to 16.2538 due to act coeff + --- H2 2.5918E-10 1.7001E-09 -1.9678E+01 | Normal calc: diag adjusted from 1.15748e+10 to 1.15748e+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 3.4390E-09 2.1105E-09-1.3285E-09 | Line Search reduced step size from -1.97647e-09 to -1.32854e-09 - --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-38 3.5467E-38 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-49 1.5446E-49 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 6.2755E-09 | Normal Major Calc - --- H2 1 2.5885E-10 1.9570E-09 1.6982E-09 | Normal Major Calc + --- H+ 1 3.4381E-09 2.1099E-09-1.3281E-09 | Line Search reduced step size from -1.97568e-09 to -1.32811e-09 + --- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered + --- 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 + --- Cl- 1 2.2310E-01 2.2310E-01 6.2761E-09 | Normal Major Calc + --- H2 1 2.5918E-10 1.9593E-09 1.7001E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-6.2755E-09 | - --- Na+ c 2.2314E-01 2.2314E-01 6.2755E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.0678E-09 | - --- OH- c 3.4390E-09 2.1105E-09-1.3285E-09 | - --- OH c 5.1769E-10 3.9141E-09 3.3964E-09 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-6.2761E-09 | + --- Na+ c 2.2310E-01 2.2310E-01 6.2761E-09 | + --- H2O(L) c 1.9996E+00 1.9996E+00-2.0721E-09 | + --- OH- c 3.4381E-09 2.1099E-09-1.3281E-09 | + --- OH c 5.1837E-10 3.9186E-09 3.4002E-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 = -1.2127713283498E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283774E+03 - --- subroutine FORCE: Beginning Slope = -3.49503e-08 - --- subroutine FORCE: End Slope = -2.33469e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159049E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739159325E+03 + --- subroutine FORCE: Beginning Slope = -3.4981e-08 + --- subroutine FORCE: End Slope = -2.33674e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 3.438997E-09 2.110454E-09 -1.082547E+02 -1.087429E+02 - --- OH 5.176912E-10 3.914051E-09 -1.142550E+02 -1.122320E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 3.438997E-09 2.110454E-09 -1.459914E+01 -1.508741E+01 1.149446E+00 1.728930E-01 - --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 -4.518541E+01 -4.518541E+01 - --- NaCl 0 3.546703E-38 3.546703E-38 -1.884285E+02 -1.884285E+02 -1.391169E+01 -1.391169E+01 - --- O2 0 1.544580E-49 1.544580E-49 -1.384519E+02 -1.384519E+02 7.056154E+01 6.246975E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 -1.019798E-07 -9.733981E-09 - --- H2 1 2.588456E-10 1.957026E-09 -3.917831E+01 -3.715536E+01 -1.968177E+01 -1.361292E+01 - --- Norms of Delta G(): 3.559701E+01 3.246297E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- NaCl(S) 4.776900E+00 4.776900E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.230998E-01 2.230998E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999600E+00 1.999600E+00 -1.240033E+02 -1.240033E+02 + --- OH- 3.438056E-09 2.109948E-09 -1.082547E+02 -1.087430E+02 + --- OH 5.183693E-10 3.918551E-09 -1.142538E+02 -1.122310E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 3.438056E-09 2.109948E-09 -1.459921E+01 -1.508745E+01 1.149299E+00 1.728134E-01 + --- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.468938E+00 -5.468938E+00 + --- NaCl 0 4.000004E-24 4.000004E-24 -1.560721E+02 -1.560721E+02 1.844468E+01 1.844468E+01 + --- O2 0 5.819042E-52 5.819042E-52 -1.440334E+02 -1.440334E+02 6.497524E+01 5.688408E+01 + --- Cl- 1 2.230998E-01 2.230998E-01 -7.237746E+01 -7.237746E+01 -1.020104E-07 -9.723792E-09 + --- H2 1 2.591847E-10 1.959275E-09 -3.917710E+01 -3.715431E+01 -1.967814E+01 -1.360977E+01 + --- Norms of Delta G(): 2.881101E+01 2.513686E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.4457996E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 4.7769002E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283498E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283774E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159049E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127739159325E+03 --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1236,66 +1236,67 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.1105E-09 -1.8244E-10 1.7289E-01 | Normal calc: diag adjusted from 9.47663e+08 to 9.47663e+08 due to act coeff - --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc - --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc - --- O2 1.5446E-49 0.0000E+00 6.2470E+01 | Skipped: IC = 0 and DG >0: 6.247E+01 - --- Cl- 2.2314E-01 5.9899E-10 -9.7340E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.9570E-09 8.8803E-09 -1.3613E+01 | Normal calc: diag adjusted from 1.53294e+09 to 1.53294e+09 due to act coeff + --- H+ 2.1099E-09 -1.8231E-10 1.7281E-01 | Normal calc: diag adjusted from 9.47891e+08 to 9.47891e+08 due to act coeff + --- H2O 4.0000E-04 2.1876E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.84 to 2499.95 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8445E+01 | Skipped: IC = 0 and DG >0: 1.844E+01 + --- O2 5.8190E-52 0.0000E+00 5.6884E+01 | Skipped: IC = 0 and DG >0: 5.688E+01 + --- Cl- 2.2310E-01 5.9825E-10 -9.7238E-09 | Normal calc: diag adjusted from 7.32914 to 16.2538 due to act coeff + --- H2 1.9593E-09 8.8884E-09 -1.3610E+01 | Normal calc: diag adjusted from 1.53118e+09 to 1.53118e+09 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.1105E-09 1.9360E-09-1.7444E-10 | Line Search reduced step size from -1.82441e-10 to -1.74437e-10 - --- H2O 0 2.2562E-21 2.2562E-19 2.2336E-19 | minor species alternative calc - --- NaCl 0 3.5467E-38 3.5467E-36 3.5112E-36 | minor species alternative calc - --- O2 0 1.5446E-49 1.5446E-54-1.5446E-49 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 5.9899E-10 | Normal Major Calc - --- H2 1 1.9570E-09 1.0837E-08 8.8803E-09 | Normal Major Calc + --- H+ 1 2.1099E-09 1.9356E-09-1.7432E-10 | Line Search reduced step size from -1.82314e-10 to -1.74319e-10 + --- H2O 0 4.0000E-04 4.0000E-02 3.9600E-02 | minor species alternative calc + --- NaCl 0 4.0000E-24 3.9052E-32-4.0000E-24 | minor species alternative calc + --- O2 0 5.8190E-52 5.8190E-62-5.8190E-52 | minor species alternative calc + --- Cl- 1 2.2310E-01 2.2310E-01 5.9825E-10 | Normal Major Calc + --- H2 1 1.9593E-09 1.0848E-08 8.8884E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-5.9899E-10 | - --- Na+ c 2.2314E-01 2.2314E-01 5.9899E-10 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.7586E-08 | - --- OH- c 2.1105E-09 1.9360E-09-1.7444E-10 | - --- OH c 3.9141E-09 2.1675E-08 1.7761E-08 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-5.9825E-10 | + --- Na+ c 2.2310E-01 2.2310E-01 5.9825E-10 | + --- H2O(L) c 1.9996E+00 1.9600E+00-3.9600E-02 | + --- OH- c 2.1099E-09 1.9356E-09-1.7432E-10 | + --- OH c 3.9186E-09 2.1695E-08 1.7777E-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 = -1.2127713283774E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713284693E+03 - --- subroutine FORCE: Beginning Slope = -1.20917e-07 - --- subroutine FORCE: End Slope = -7.5289e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159325E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128459130107E+03 + --- subroutine FORCE: Beginning Slope = -0.21657 + --- subroutine FORCE: End Slope = -0.0342694 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 2.110454E-09 1.936017E-09 -1.087429E+02 -1.088292E+02 - --- OH 3.914051E-09 2.167461E-08 -1.122320E+02 -1.105205E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 2.110454E-09 1.936017E-09 -1.508741E+01 -1.517368E+01 1.728930E-01 3.525727E-04 - --- H2O 0 2.256174E-21 2.256174E-19 -1.691887E+02 -1.645835E+02 -4.518541E+01 -4.058024E+01 - --- NaCl 0 3.546703E-38 3.546703E-36 -1.884285E+02 -1.838233E+02 -1.391169E+01 -9.306522E+00 - --- O2 0 1.544580E-49 1.544580E-54 -1.384519E+02 -1.499648E+02 6.246975E+01 4.411055E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 -9.733981E-09 3.011526E-08 - --- H2 1 1.957026E-09 1.083730E-08 -3.715536E+01 -3.544379E+01 -1.361292E+01 -8.478216E+00 - --- Norms of Delta G(): 3.246297E+01 2.500329E+01 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305517E+01 + --- NaCl(S) 4.776900E+00 4.776900E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.230998E-01 2.230998E-01 -1.021393E+02 -1.021028E+02 + --- H2O(L) 1.999600E+00 1.960000E+00 -1.240033E+02 -1.240115E+02 + --- OH- 2.109948E-09 1.935630E-09 -1.087430E+02 -1.088073E+02 + --- OH 3.918551E-09 2.169542E-08 -1.122310E+02 -1.105295E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02 + --- H+ 1 2.109948E-09 1.935630E-09 -1.508745E+01 -1.510984E+01 1.728134E-01 9.438799E-02 + --- H2O 0 4.000000E-04 4.000000E-02 -1.294722E+02 -1.248769E+02 -5.468938E+00 -8.653882E-01 + --- NaCl 0 4.000004E-24 3.905164E-32 -1.560721E+02 -1.745266E+02 1.844468E+01 -9.850335E-03 + --- O2 0 5.819042E-52 5.819040E-62 -1.440334E+02 -1.670691E+02 5.688408E+01 2.702580E+01 + --- Cl- 1 2.230998E-01 2.230998E-01 -7.237746E+01 -7.234095E+01 -9.723792E-09 7.302295E-02 + --- H2 1 1.959275E-09 1.084771E-08 -3.715431E+01 -3.545278E+01 -1.360977E+01 -8.488729E+00 + --- Norms of Delta G(): 2.513686E+01 1.157019E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462888E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.4061995E+00 + --- air = 4.0400000E+00 + --- NaCl(S) = 4.7769002E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283774E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713284693E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159325E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128459130107E+03 --- Increment counter increased, step is accepted: 10 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: + --- Noncomponent turned from minor to major: H2O --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -1304,62 +1305,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9360E-09 -3.4129E-13 3.5257E-04 | Normal calc: diag adjusted from 1.03305e+09 to 1.03305e+09 due to act coeff - --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc - --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc - --- O2 1.5446E-54 0.0000E+00 4.4111E+01 | Skipped: IC = 0 and DG >0: 4.411E+01 - --- Cl- 2.2314E-01 -1.8532E-09 3.0115E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.0837E-08 3.0627E-08 -8.4782E+00 | Normal calc: diag adjusted from 2.76822e+08 to 2.76822e+08 due to act coeff + --- H+ 1.9356E-09 -9.1350E-11 9.4388E-02 | Normal calc: diag adjusted from 1.03326e+09 to 1.03326e+09 due to act coeff + --- H2O 4.0000E-02 3.4663E-02 -8.6539E-01 | Normal calc: diag adjusted from 24.8471 to 24.9659 due to act coeff + --- NaCl 3.9052E-32 3.8467E-34 -9.8503E-03 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 2.7026E+01 | Skipped: IC = 0 and DG >0: 2.703E+01 + --- Cl- 2.2310E-01 -4.4327E-03 7.3023E-02 | Normal calc: diag adjusted from 7.30223 to 16.4738 due to act coeff + --- H2 1.0848E-08 3.0694E-08 -8.4887E+00 | Normal calc: diag adjusted from 2.76556e+08 to 2.76556e+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 1.9360E-09 1.9357E-09-3.4126E-13 | Line Search reduced step size from -3.41293e-13 to -3.41263e-13 - --- H2O 0 2.2562E-19 2.2562E-19 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-36 3.5467E-36 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-54 1.5446E-54 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-1.8532E-09 | Normal Major Calc - --- H2 1 1.0837E-08 4.1464E-08 3.0627E-08 | Normal Major Calc + --- H+ 1 1.9356E-09 1.8465E-09-8.9177E-11 | Line Search reduced step size from -9.13501e-11 to -8.91771e-11 + --- H2O 1 4.0000E-02 7.4663E-02 3.4663E-02 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered + --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered + --- Cl- 1 2.2310E-01 2.1868E-01-4.4182E-03 | Line Search reduced step size from -0.00443267 to -0.00441821 + --- H2 1 1.0848E-08 4.1542E-08 3.0694E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 1.8532E-09 | - --- Na+ c 2.2314E-01 2.2314E-01-1.8532E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-6.1254E-08 | - --- OH- c 1.9360E-09 1.9357E-09-3.4126E-13 | - --- OH c 2.1675E-08 8.2929E-08 6.1254E-08 | + --- NaCl(S) c 4.7769E+00 4.7813E+00 4.4182E-03 | + --- Na+ c 2.2310E-01 2.1868E-01-4.4182E-03 | + --- H2O(L) c 1.9600E+00 1.9253E+00-3.4663E-02 | + --- OH- c 1.9356E-09 1.8465E-09-8.9177E-11 | + --- OH c 2.1695E-08 8.3084E-08 6.1389E-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 = -1.2127713284693E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713286539E+03 - --- subroutine FORCE: Beginning Slope = -2.59662e-07 - --- subroutine FORCE: End Slope = -1.36373e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128459130107E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128644445665E+03 + --- subroutine FORCE: Beginning Slope = -0.0303197 + --- subroutine FORCE: End Slope = -0.00897876 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.936017E-09 1.935676E-09 -1.088292E+02 -1.088294E+02 - --- OH 2.167461E-08 8.292861E-08 -1.105205E+02 -1.091786E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.936017E-09 1.935676E-09 -1.517368E+01 -1.517386E+01 3.525727E-04 1.208400E-07 - --- H2O 0 2.256174E-19 2.256174E-19 -1.645835E+02 -1.645835E+02 -4.058024E+01 -4.058024E+01 - --- NaCl 0 3.546703E-36 3.546703E-36 -1.838233E+02 -1.838233E+02 -9.306522E+00 -9.306522E+00 - --- O2 0 1.544580E-54 1.544580E-54 -1.499648E+02 -1.499648E+02 4.411055E+01 3.874319E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 3.011526E-08 1.110563E-07 - --- H2 1 1.083730E-08 4.146430E-08 -3.544379E+01 -3.410195E+01 -8.478216E+00 -4.452700E+00 - --- Norms of Delta G(): 2.500329E+01 2.328887E+01 + --- N2 4.000000E+00 4.000000E+00 -2.305517E+01 -2.306372E+01 + --- NaCl(S) 4.776900E+00 4.781318E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.230998E-01 2.186816E-01 -1.021028E+02 -1.021068E+02 + --- H2O(L) 1.960000E+00 1.925337E+00 -1.240115E+02 -1.240106E+02 + --- OH- 1.935630E-09 1.846453E-09 -1.088073E+02 -1.088368E+02 + --- OH 2.169542E-08 8.308425E-08 -1.105295E+02 -1.091952E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082185E+02 + --- H+ 1 1.935630E-09 1.846453E-09 -1.510984E+01 -1.514393E+01 9.438799E-02 2.984791E-02 + --- H2O 1 4.000000E-02 7.466279E-02 -1.248769E+02 -1.242613E+02 -8.653882E-01 -2.507309E-01 + --- NaCl 0 3.905164E-32 3.905164E-32 -1.745266E+02 -1.745352E+02 -9.850335E-03 -1.839366E-02 + --- O2 0 5.819040E-62 5.819040E-62 -1.670691E+02 -1.670776E+02 2.702580E+01 2.168222E+01 + --- Cl- 1 2.230998E-01 2.186816E-01 -7.234095E+01 -7.234492E+01 7.302295E-02 6.509339E-02 + --- H2 1 1.084771E-08 4.154213E-08 -3.545278E+01 -3.411857E+01 -8.488729E+00 -4.487900E+00 + --- Norms of Delta G(): 1.157019E+01 9.039988E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462887E+00 - --- air = 4.0000001E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.3627003E+00 + --- air = 4.0746629E+00 + --- NaCl(S) = 4.7813184E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284693E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713286539E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128459130107E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128644445665E+03 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1371,62 +1372,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -1.1695E-16 1.2084E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc - --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc - --- O2 1.5446E-54 0.0000E+00 3.8743E+01 | Skipped: IC = 0 and DG >0: 3.874E+01 - --- Cl- 2.2314E-01 -6.8340E-09 1.1106E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 4.1464E-08 6.1543E-08 -4.4527E+00 | Normal calc: diag adjusted from 7.23514e+07 to 7.23514e+07 due to act coeff + --- H+ 1.8465E-09 -2.7556E-11 2.9848E-02 | Normal calc: diag adjusted from 1.08316e+09 to 1.08316e+09 due to act coeff + --- H2O 7.4663E-02 1.8761E-02 -2.5073E-01 | Normal calc: diag adjusted from 13.2443 to 13.3646 due to act coeff + --- NaCl 3.9052E-32 7.1830E-34 -1.8394E-02 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 2.1682E+01 | Skipped: IC = 0 and DG >0: 2.168E+01 + --- Cl- 2.1868E-01 -3.8787E-03 6.5093E-02 | Normal calc: diag adjusted from 7.45274 to 16.7821 due to act coeff + --- H2 4.1542E-08 6.2146E-08 -4.4879E+00 | Normal calc: diag adjusted from 7.22158e+07 to 7.22159e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09-1.1695E-16 | Normal Major Calc - --- H2O 0 2.2562E-19 2.2562E-19 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-36 3.5467E-36 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-54 1.5446E-54 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-6.8340E-09 | Normal Major Calc - --- H2 1 4.1464E-08 1.0301E-07 6.1543E-08 | Normal Major Calc + --- H+ 1 1.8465E-09 1.8191E-09-2.7350E-11 | Line Search reduced step size from -2.75564e-11 to -2.73502e-11 + --- H2O 1 7.4663E-02 9.3424E-02 1.8761E-02 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered + --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered + --- Cl- 1 2.1868E-01 2.1481E-01-3.8674E-03 | Line Search reduced step size from -0.00387873 to -0.00386742 + --- H2 1 4.1542E-08 1.0369E-07 6.2146E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 6.8340E-09 | - --- Na+ c 2.2314E-01 2.2314E-01-6.8340E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.2309E-07 | - --- OH- c 1.9357E-09 1.9357E-09-1.1695E-16 | - --- OH c 8.2929E-08 2.0601E-07 1.2309E-07 | + --- NaCl(S) c 4.7813E+00 4.7852E+00 3.8674E-03 | + --- Na+ c 2.1868E-01 2.1481E-01-3.8674E-03 | + --- H2O(L) c 1.9253E+00 1.9066E+00-1.8761E-02 | + --- OH- c 1.8465E-09 1.8191E-09-2.7350E-11 | + --- OH c 8.3084E-08 2.0738E-07 1.2429E-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 = -1.2127713286539E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288314E+03 - --- subroutine FORCE: Beginning Slope = -2.74031e-07 - --- subroutine FORCE: End Slope = -1.06026e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128644445665E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672367281E+03 + --- subroutine FORCE: Beginning Slope = -0.00495593 + --- subroutine FORCE: End Slope = -0.000785067 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 8.292861E-08 2.060140E-07 -1.091786E+02 -1.082687E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 1.208400E-07 2.056100E-07 - --- H2O 0 2.256174E-19 2.256174E-19 -1.645835E+02 -1.645835E+02 -4.058024E+01 -4.058024E+01 - --- NaCl 0 3.546703E-36 3.546703E-36 -1.838233E+02 -1.838233E+02 -9.306522E+00 -9.306522E+00 - --- O2 0 1.544580E-54 1.544580E-54 -1.499648E+02 -1.499648E+02 3.874319E+01 3.510334E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.110563E-07 2.231676E-07 - --- H2 1 4.146430E-08 1.030070E-07 -3.410195E+01 -3.319199E+01 -4.452700E+00 -1.722808E+00 - --- Norms of Delta G(): 2.328887E+01 2.224327E+01 + --- N2 4.000000E+00 4.000000E+00 -2.306372E+01 -2.306831E+01 + --- NaCl(S) 4.781318E+00 4.785186E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.186816E-01 2.148141E-01 -1.021068E+02 -1.021215E+02 + --- H2O(L) 1.925337E+00 1.906576E+00 -1.240106E+02 -1.240072E+02 + --- OH- 1.846453E-09 1.819102E-09 -1.088368E+02 -1.088427E+02 + --- OH 8.308425E-08 2.073755E-07 -1.091952E+02 -1.082852E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082185E+02 -5.082231E+02 + --- H+ 1 1.846453E-09 1.819102E-09 -1.514393E+01 -1.516678E+01 2.984791E-02 -2.260815E-03 + --- H2O 1 7.466279E-02 9.342356E-02 -1.242613E+02 -1.240417E+02 -2.507309E-01 -3.449644E-02 + --- NaCl 0 3.905164E-32 3.905164E-32 -1.745352E+02 -1.745398E+02 -1.839366E-02 -2.298739E-02 + --- O2 0 5.819040E-62 5.819040E-62 -1.670776E+02 -1.670822E+02 2.168222E+01 1.804396E+01 + --- Cl- 1 2.186816E-01 2.148141E-01 -7.234492E+01 -7.235965E+01 6.509339E-02 3.562514E-02 + --- H2 1 4.154213E-08 1.036878E-07 -3.411857E+01 -3.320849E+01 -4.487900E+00 -1.764320E+00 + --- Norms of Delta G(): 9.039988E+00 7.401582E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462886E+00 - --- air = 4.0000003E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.3362045E+00 + --- air = 4.0934239E+00 + --- NaCl(S) = 4.7851859E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713286539E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288314E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128644445665E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128672367281E+03 --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1438,62 +1439,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -1.9900E-16 2.0561E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc - --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc - --- O2 1.5446E-54 0.0000E+00 3.5103E+01 | Skipped: IC = 0 and DG >0: 3.510E+01 - --- Cl- 2.2314E-01 -1.3733E-08 2.2317E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.0301E-07 5.9154E-08 -1.7228E+00 | Normal calc: diag adjusted from 2.91242e+07 to 2.91242e+07 due to act coeff + --- H+ 1.8191E-09 2.0563E-12 -2.2608E-03 | Normal calc: diag adjusted from 1.09944e+09 to 1.09944e+09 due to act coeff + --- H2O 9.3424E-02 3.2314E-03 -3.4496E-02 | Normal calc: diag adjusted from 10.5561 to 10.6753 due to act coeff + --- NaCl 3.9052E-32 8.9770E-34 -2.2987E-02 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 1.8044E+01 | Skipped: IC = 0 and DG >0: 1.804E+01 + --- Cl- 2.1481E-01 -2.0966E-03 3.5625E-02 | Normal calc: diag adjusted from 7.5982 to 16.9918 due to act coeff + --- H2 1.0369E-07 6.0979E-08 -1.7643E+00 | Normal calc: diag adjusted from 2.8933e+07 to 2.8933e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09-1.9900E-16 | Line Search reduced step size from -1.98997e-16 to -1.98997e-16 - --- H2O 0 2.2562E-19 2.2562E-19 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-36 3.5467E-36 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-54 1.5446E-54 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-1.3733E-08 | Normal Major Calc - --- H2 1 1.0301E-07 1.6216E-07 5.9154E-08 | Normal Major Calc + --- H+ 1 1.8191E-09 1.8212E-09 2.0563E-12 | Normal Major Calc + --- H2O 1 9.3424E-02 9.6655E-02 3.2314E-03 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered + --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered + --- Cl- 1 2.1481E-01 2.1272E-01-2.0932E-03 | Line Search reduced step size from -0.0020966 to -0.00209322 + --- H2 1 1.0369E-07 1.6467E-07 6.0979E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 1.3733E-08 | - --- Na+ c 2.2314E-01 2.2314E-01-1.3733E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.1831E-07 | - --- OH- c 1.9357E-09 1.9357E-09-1.9900E-16 | - --- OH c 2.0601E-07 3.2432E-07 1.1831E-07 | + --- NaCl(S) c 4.7852E+00 4.7873E+00 2.0932E-03 | + --- Na+ c 2.1481E-01 2.1272E-01-2.0932E-03 | + --- H2O(L) c 1.9066E+00 1.9033E+00-3.2315E-03 | + --- OH- c 1.8191E-09 1.8212E-09 2.0563E-12 | + --- OH c 2.0738E-07 3.2933E-07 1.2196E-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 = -1.2127713288314E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288900E+03 - --- subroutine FORCE: Beginning Slope = -1.01911e-07 - --- subroutine FORCE: End Slope = -2.13802e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367281E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673433895E+03 + --- subroutine FORCE: Beginning Slope = -0.000186151 + --- subroutine FORCE: End Slope = -2.77347e-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 - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 2.060140E-07 3.243215E-07 -1.082687E+02 -1.078149E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 2.056100E-07 1.119309E-07 - --- H2O 0 2.256174E-19 2.256174E-19 -1.645835E+02 -1.645835E+02 -4.058024E+01 -4.058024E+01 - --- NaCl 0 3.546703E-36 3.546703E-36 -1.838233E+02 -1.838233E+02 -9.306522E+00 -9.306522E+00 - --- O2 0 1.544580E-54 1.544580E-54 -1.499648E+02 -1.499648E+02 3.510334E+01 3.328817E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.231676E-07 2.145047E-07 - --- H2 1 1.030070E-07 1.621608E-07 -3.319199E+01 -3.273820E+01 -1.722808E+00 -3.614342E-01 - --- Norms of Delta G(): 2.224327E+01 2.176235E+01 + --- N2 4.000000E+00 4.000000E+00 -2.306831E+01 -2.306910E+01 + --- NaCl(S) 4.785186E+00 4.787279E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.148141E-01 2.127209E-01 -1.021215E+02 -1.021362E+02 + --- H2O(L) 1.906576E+00 1.903345E+00 -1.240072E+02 -1.240039E+02 + --- OH- 1.819102E-09 1.821159E-09 -1.088427E+02 -1.088407E+02 + --- OH 2.073755E-07 3.293344E-07 -1.082852E+02 -1.078234E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082231E+02 -5.082239E+02 + --- H+ 1 1.819102E-09 1.821159E-09 -1.516678E+01 -1.518162E+01 -2.260815E-03 -1.836595E-02 + --- H2O 1 9.342356E-02 9.665497E-02 -1.240417E+02 -1.240085E+02 -3.449644E-02 -4.588517E-03 + --- NaCl 0 3.905164E-32 3.905164E-32 -1.745398E+02 -1.745406E+02 -2.298739E-02 -2.377653E-02 + --- O2 0 5.819040E-62 5.819040E-62 -1.670822E+02 -1.670830E+02 1.804396E+01 1.620278E+01 + --- Cl- 1 2.148141E-01 2.127209E-01 -7.235965E+01 -7.237439E+01 3.562514E-02 6.155026E-03 + --- H2 1 1.036878E-07 1.646672E-07 -3.320849E+01 -3.274673E+01 -1.764320E+00 -3.856738E-01 + --- Norms of Delta G(): 7.401582E+00 6.616641E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462885E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.3287865E+00 + --- air = 4.0966555E+00 + --- NaCl(S) = 4.7872791E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288314E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288900E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367281E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673433895E+03 --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1507,62 +1508,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -1.0833E-16 1.1193E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc - --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc - --- O2 1.5446E-54 0.0000E+00 3.3288E+01 | Skipped: IC = 0 and DG >0: 3.329E+01 - --- Cl- 2.2314E-01 -1.3200E-08 2.1450E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.6216E-07 1.9537E-08 -3.6143E-01 | Normal calc: diag adjusted from 1.85002e+07 to 1.85002e+07 due to act coeff + --- H+ 1.8212E-09 1.6724E-11 -1.8366E-02 | Normal calc: diag adjusted from 1.0982e+09 to 1.0982e+09 due to act coeff + --- H2O 9.6655E-02 4.4483E-04 -4.5885E-03 | Normal calc: diag adjusted from 10.198 to 10.3151 due to act coeff + --- NaCl 3.9052E-32 9.2851E-34 -2.3777E-02 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 1.6203E+01 | Skipped: IC = 0 and DG >0: 1.620E+01 + --- Cl- 2.1272E-01 -3.6066E-04 6.1550E-03 | Normal calc: diag adjusted from 7.68436 to 17.0662 due to act coeff + --- H2 1.6467E-07 2.1169E-08 -3.8567E-01 | Normal calc: diag adjusted from 1.82186e+07 to 1.82186e+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 1.9357E-09 1.9357E-09-1.0833E-16 | Normal Major Calc - --- H2O 0 2.2562E-19 2.2562E-17 2.2336E-17 | minor species alternative calc - --- NaCl 0 3.5467E-36 3.5467E-34 3.5112E-34 | minor species alternative calc - --- O2 0 1.5446E-54 1.5446E-59-1.5446E-54 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01-1.3200E-08 | Normal Major Calc - --- H2 1 1.6216E-07 1.8170E-07 1.9537E-08 | Normal Major Calc + --- H+ 1 1.8212E-09 1.8379E-09 1.6724E-11 | Normal Major Calc + --- H2O 1 9.6655E-02 9.7100E-02 4.4483E-04 | Normal Major Calc + --- NaCl 0 3.9052E-32 3.9991E-32 9.3964E-34 | minor species alternative calc + --- O2 0 5.8190E-62 5.3466E-69-5.8190E-62 | minor species alternative calc + --- Cl- 1 2.1272E-01 2.1236E-01-3.6055E-04 | Line Search reduced step size from -0.000360656 to -0.000360555 + --- H2 1 1.6467E-07 1.8584E-07 2.1169E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 1.3200E-08 | - --- Na+ c 2.2314E-01 2.2314E-01-1.3200E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.9074E-08 | - --- OH- c 1.9357E-09 1.9357E-09-1.0833E-16 | - --- OH c 3.2432E-07 3.6340E-07 3.9074E-08 | + --- NaCl(S) c 4.7873E+00 4.7876E+00 3.6055E-04 | + --- Na+ c 2.1272E-01 2.1236E-01-3.6055E-04 | + --- H2O(L) c 1.9033E+00 1.9029E+00-4.4488E-04 | + --- OH- c 1.8212E-09 1.8379E-09 1.6724E-11 | + --- OH c 3.2933E-07 3.7167E-07 4.2339E-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 = -1.2127713288900E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288936E+03 - --- subroutine FORCE: Beginning Slope = -7.06128e-09 - --- subroutine FORCE: End Slope = -3.94019e-10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673433895E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458315E+03 + --- subroutine FORCE: Beginning Slope = -4.26851e-06 + --- subroutine FORCE: End Slope = -6.16713e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.243215E-07 3.633952E-07 -1.078149E+02 -1.077011E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 1.119309E-07 -6.667364E-08 - --- H2O 0 2.256174E-19 2.256174E-17 -1.645835E+02 -1.599783E+02 -4.058024E+01 -3.597507E+01 - --- NaCl 0 3.546703E-36 3.546703E-34 -1.838233E+02 -1.792181E+02 -9.306522E+00 -4.701352E+00 - --- O2 0 1.544580E-54 1.544580E-59 -1.499648E+02 -1.614777E+02 3.328817E+01 2.132022E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.145047E-07 7.084485E-08 - --- H2 1 1.621608E-07 1.816976E-07 -3.273820E+01 -3.262444E+01 -3.614342E-01 -2.016794E-02 - --- Norms of Delta G(): 2.176235E+01 1.717974E+01 + --- N2 4.000000E+00 4.000000E+00 -2.306910E+01 -2.306921E+01 + --- NaCl(S) 4.787279E+00 4.787640E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.127209E-01 2.123604E-01 -1.021362E+02 -1.021389E+02 + --- H2O(L) 1.903345E+00 1.902900E+00 -1.240039E+02 -1.240033E+02 + --- OH- 1.821159E-09 1.837882E-09 -1.088407E+02 -1.088314E+02 + --- OH 3.293344E-07 3.716730E-07 -1.078234E+02 -1.077026E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02 + --- H+ 1 1.821159E-09 1.837882E-09 -1.518162E+01 -1.517543E+01 -1.836595E-02 -3.524920E-03 + --- H2O 1 9.665497E-02 9.709980E-02 -1.240085E+02 -1.240040E+02 -4.588517E-03 -6.981099E-04 + --- NaCl 0 3.905164E-32 3.999128E-32 -1.745406E+02 -1.745169E+02 -2.377653E-02 -1.085940E-04 + --- O2 0 5.819040E-62 5.346571E-69 -1.670830E+02 -1.832859E+02 1.620278E+01 -4.822514E-01 + --- Cl- 1 2.127209E-01 2.123604E-01 -7.237439E+01 -7.237704E+01 6.155026E-03 8.477354E-04 + --- H2 1 1.646672E-07 1.858365E-07 -3.274673E+01 -3.262590E+01 -3.856738E-01 -2.436303E-02 + --- Norms of Delta G(): 6.616641E+00 1.971352E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.3276206E+00 + --- air = 4.0971004E+00 + --- NaCl(S) = 4.7876396E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288900E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288936E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673433895E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458315E+03 --- Increment counter increased, step is accepted: 14 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1575,62 +1576,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 6.4529E-17 -6.6674E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-17 8.1166E-16 -3.5975E+01 | Normal Calc - --- NaCl 3.5467E-34 1.6674E-33 -4.7014E+00 | Normal Calc - --- O2 1.5446E-59 0.0000E+00 2.1320E+01 | Skipped: IC = 0 and DG >0: 2.132E+01 - --- Cl- 2.2314E-01 -4.3595E-09 7.0845E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.8170E-07 1.2215E-09 -2.0168E-02 | Normal calc: diag adjusted from 1.65109e+07 to 1.65109e+07 due to act coeff + --- H+ 1.8379E-09 3.2392E-12 -3.5249E-03 | Normal calc: diag adjusted from 1.08821e+09 to 1.08821e+09 due to act coeff + --- H2O 9.7100E-02 6.7993E-05 -6.9811E-04 | Normal calc: diag adjusted from 10.1505 to 10.2673 due to act coeff + --- NaCl 3.9991E-32 4.3428E-36 -1.0859E-04 | Normal Calc + --- O2 5.3466E-69 2.5784E-69 -4.8225E-01 | Normal Calc + --- Cl- 2.1236E-01 -4.9638E-05 8.4774E-04 | Normal calc: diag adjusted from 7.69946 to 17.0785 due to act coeff + --- H2 1.8584E-07 1.5092E-09 -2.4363E-02 | Normal calc: diag adjusted from 1.61432e+07 to 1.61432e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 6.4529E-17 | Normal Major Calc - --- H2O 0 2.2562E-17 2.2562E-17 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-34 3.5467E-34 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-59 1.5446E-59 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-4.3595E-09 | Normal Major Calc - --- H2 1 1.8170E-07 1.8292E-07 1.2215E-09 | Normal Major Calc + --- H+ 1 1.8379E-09 1.8411E-09 3.2392E-12 | Normal Major Calc + --- H2O 1 9.7100E-02 9.7168E-02 6.7993E-05 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered + --- O2 0 5.3466E-69 5.3466E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1236E-01 2.1231E-01-4.9636E-05 | Line Search reduced step size from -4.96377e-05 to -4.96358e-05 + --- H2 1 1.8584E-07 1.8735E-07 1.5092E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 4.3595E-09 | - --- Na+ c 2.2314E-01 2.2314E-01-4.3595E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.4430E-09 | - --- OH- c 1.9357E-09 1.9357E-09 6.4529E-17 | - --- OH c 3.6340E-07 3.6584E-07 2.4430E-09 | + --- NaCl(S) c 4.7876E+00 4.7877E+00 4.9636E-05 | + --- Na+ c 2.1236E-01 2.1231E-01-4.9636E-05 | + --- H2O(L) c 1.9029E+00 1.9028E+00-6.7997E-05 | + --- OH- c 1.8379E-09 1.8411E-09 3.2392E-12 | + --- OH c 3.7167E-07 3.7469E-07 3.0184E-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 = -1.2127713288936E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- subroutine FORCE: Beginning Slope = -2.46352e-11 - --- subroutine FORCE: End Slope = -8.24752e-14 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458315E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458827E+03 + --- subroutine FORCE: Beginning Slope = -8.95817e-08 + --- subroutine FORCE: End Slope = -1.28811e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.633952E-07 3.658381E-07 -1.077011E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -6.667364E-08 -4.644511E-08 - --- H2O 0 2.256174E-17 2.256174E-17 -1.599783E+02 -1.599783E+02 -3.597507E+01 -3.597507E+01 - --- NaCl 0 3.546703E-34 3.546703E-34 -1.792181E+02 -1.792181E+02 -4.701352E+00 -4.701352E+00 - --- O2 0 1.544580E-59 1.544580E-59 -1.614777E+02 -1.614777E+02 2.132022E+01 2.129342E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 7.084485E-08 4.429410E-09 - --- H2 1 1.816976E-07 1.829191E-07 -3.262444E+01 -3.261774E+01 -2.016794E-02 -6.750447E-05 - --- Norms of Delta G(): 1.717974E+01 1.717420E+01 + --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306923E+01 + --- NaCl(S) 4.787640E+00 4.787689E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123604E-01 2.123107E-01 -1.021389E+02 -1.021393E+02 + --- H2O(L) 1.902900E+00 1.902832E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.837882E-09 1.841122E-09 -1.088314E+02 -1.088297E+02 + --- OH 3.716730E-07 3.746914E-07 -1.077026E+02 -1.076945E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.837882E-09 1.841122E-09 -1.517543E+01 -1.517406E+01 -3.524920E-03 -4.603026E-04 + --- H2O 1 9.709980E-02 9.716780E-02 -1.240040E+02 -1.240034E+02 -6.981099E-04 -9.484509E-05 + --- NaCl 0 3.999128E-32 3.999128E-32 -1.745169E+02 -1.745169E+02 -1.085940E-04 -1.251905E-04 + --- O2 0 5.346571E-69 5.346571E-69 -1.832859E+02 -1.832859E+02 -4.822514E-01 -5.143942E-01 + --- Cl- 1 2.123604E-01 2.123107E-01 -7.237704E+01 -7.237740E+01 8.477354E-04 1.295801E-04 + --- H2 1 1.858365E-07 1.873457E-07 -3.262590E+01 -3.261783E+01 -2.436303E-02 -3.084553E-04 + --- Norms of Delta G(): 1.971352E-01 2.100007E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.3274533E+00 + --- air = 4.0971684E+00 + --- NaCl(S) = 4.7876893E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288936E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458315E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458827E+03 --- Increment counter increased, step is accepted: 15 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1642,1061 +1643,163 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 4.4951E-17 -4.6445E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-17 8.1166E-16 -3.5975E+01 | Normal Calc - --- NaCl 3.5467E-34 1.6674E-33 -4.7014E+00 | Normal Calc - --- O2 1.5446E-59 0.0000E+00 2.1293E+01 | Skipped: IC = 0 and DG >0: 2.129E+01 - --- Cl- 2.2314E-01 -2.7257E-10 4.4294E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.8292E-07 4.1160E-12 -6.7504E-05 | Normal calc: diag adjusted from 1.64007e+07 to 1.64007e+07 due to act coeff + --- H+ 1.8411E-09 4.2374E-13 -4.6030E-04 | Normal calc: diag adjusted from 1.08629e+09 to 1.08629e+09 due to act coeff + --- H2O 9.7168E-02 9.2441E-06 -9.4845E-05 | Normal calc: diag adjusted from 10.1433 to 10.26 due to act coeff + --- NaCl 3.9991E-32 5.0065E-36 -1.2519E-04 | Normal Calc + --- O2 5.3466E-69 2.7502E-69 -5.1439E-01 | Normal Calc + --- Cl- 2.1231E-01 -7.5866E-06 1.2958E-04 | Normal calc: diag adjusted from 7.70154 to 17.0802 due to act coeff + --- H2 1.8735E-07 1.9263E-11 -3.0846E-04 | Normal calc: diag adjusted from 1.60132e+07 to 1.60132e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 4.4951E-17 | Normal Major Calc - --- H2O 0 2.2562E-17 2.2562E-17 0.0000E+00 | minor species not considered - --- NaCl 0 3.5467E-34 3.5467E-34 0.0000E+00 | minor species not considered - --- O2 0 1.5446E-59 1.5446E-59 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-2.7257E-10 | Normal Major Calc - --- H2 1 1.8292E-07 1.8292E-07 4.1160E-12 | Normal Major Calc + --- H+ 1 1.8411E-09 1.8415E-09 4.2374E-13 | Normal Major Calc + --- H2O 1 9.7168E-02 9.7177E-02 9.2441E-06 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered + --- O2 0 5.3466E-69 5.3466E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1231E-01 2.1230E-01-7.5865E-06 | Line Search reduced step size from -7.58657e-06 to -7.58652e-06 + --- H2 1 1.8735E-07 1.8736E-07 1.9263E-11 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 2.7257E-10 | - --- Na+ c 2.2314E-01 2.2314E-01-2.7257E-10 | - --- H2O(L) c 2.0000E+00 2.0000E+00-8.2319E-12 | - --- OH- c 1.9357E-09 1.9357E-09 4.4951E-17 | - --- OH c 3.6584E-07 3.6585E-07 8.2319E-12 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 7.5865E-06 | + --- Na+ c 2.1231E-01 2.1230E-01-7.5865E-06 | + --- H2O(L) c 1.9028E+00 1.9028E+00-9.2442E-06 | + --- OH- c 1.8411E-09 1.8415E-09 4.2374E-13 | + --- OH c 3.7469E-07 3.7473E-07 3.8525E-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 = -1.2127713288937E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- subroutine FORCE: Beginning Slope = -2.79052e-16 - --- subroutine FORCE: End Slope = -1.12613e-20 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658381E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -4.644511E-08 -3.241240E-09 - --- H2O 0 2.256174E-17 2.256174E-17 -1.599783E+02 -1.599783E+02 -3.597507E+01 -3.597507E+01 - --- NaCl 0 3.546703E-34 3.546703E-34 -1.792181E+02 -1.792181E+02 -4.701352E+00 -4.701352E+00 - --- O2 0 1.544580E-59 1.544580E-59 -1.614777E+02 -1.614777E+02 2.129342E+01 2.129333E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 4.429410E-09 1.492140E-11 - --- H2 1 1.829191E-07 1.829232E-07 -3.261774E+01 -3.261772E+01 -6.750447E-05 -1.747850E-09 - --- Norms of Delta G(): 1.717420E+01 1.717418E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Increment counter increased, step is accepted: 16 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: H2O failed - -============================================================================================================== - Iteration = 16, Iterations since last evaluation of optimal basis = 14 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 2.2562E-17 2.2562E-15 2.2336E-15 | minor species alternative calc - --- NaCl 0 3.5467E-34 3.5467E-32 3.5112E-32 | minor species alternative calc - --- O2 0 1.5446E-59 1.5446E-64-1.5446E-59 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-3.5112E-32 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-15 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 6.1783E-59 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- subroutine FORCE: Beginning Slope = -8.03543e-14 - --- subroutine FORCE: End Slope = -7.00682e-14 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.241240E-09 -3.241240E-09 - --- H2O 0 2.256174E-17 2.256174E-15 -1.599783E+02 -1.553731E+02 -3.597507E+01 -3.136990E+01 - --- NaCl 0 3.546703E-34 3.546703E-32 -1.792181E+02 -1.746130E+02 -4.701352E+00 -9.618141E-02 - --- O2 0 1.544580E-59 1.544580E-64 -1.614777E+02 -1.729907E+02 2.129333E+01 9.780409E+00 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.492140E-11 1.493561E-11 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.747850E-09 -1.747850E-09 - --- Norms of Delta G(): 1.717418E+01 1.341477E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Increment counter increased, step is accepted: 17 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: H2O failed - -============================================================================================================== - Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 2.2562E-15 2.2562E-13 2.2336E-13 | minor species alternative calc - --- NaCl 0 3.5467E-32 3.9048E-32 3.5807E-33 | minor species alternative calc - --- O2 0 1.5446E-64 1.5446E-66-1.5291E-64 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-3.5807E-33 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-13 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 6.1165E-64 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- subroutine FORCE: Beginning Slope = -7.00682e-12 - --- subroutine FORCE: End Slope = -5.9782e-12 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.241240E-09 -3.240714E-09 - --- H2O 0 2.256174E-15 2.256174E-13 -1.553731E+02 -1.507680E+02 -3.136990E+01 -2.676473E+01 - --- NaCl 0 3.546703E-32 3.904774E-32 -1.746130E+02 -1.745168E+02 -9.618141E-02 -5.684342E-14 - --- O2 0 1.544580E-64 1.544580E-66 -1.729907E+02 -1.775958E+02 9.780409E+00 5.175239E+00 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.493561E-11 1.534772E-11 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.747850E-09 -1.747964E-09 - --- Norms of Delta G(): 1.341477E+01 1.112904E+01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Increment counter increased, step is accepted: 18 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: H2O failed - -============================================================================================================== - Iteration = 18, Iterations since last evaluation of optimal basis = 16 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 2.2562E-13 2.2562E-11 2.2336E-11 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc - --- O2 0 1.5446E-66 1.5446E-68-1.5291E-66 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-11 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 6.1165E-66 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288942E+03 - --- subroutine FORCE: Beginning Slope = -5.9782e-10 - --- subroutine FORCE: End Slope = -4.94959e-10 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.240714E-09 -3.188575E-09 - --- H2O 0 2.256174E-13 2.256174E-11 -1.507680E+02 -1.461628E+02 -2.676473E+01 -2.215956E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -5.684342E-14 -5.627498E-12 - --- O2 0 1.544580E-66 1.544580E-68 -1.775958E+02 -1.822010E+02 5.175239E+00 5.700684E-01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.534772E-11 5.583445E-11 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.747964E-09 -1.755666E-09 - --- Norms of Delta G(): 1.112904E+01 9.049594E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000005E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288942E+03 - --- Increment counter increased, step is accepted: 19 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: H2O failed - -============================================================================================================== - Iteration = 19, Iterations since last evaluation of optimal basis = 17 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 2.2562E-11 2.2562E-09 2.2336E-09 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc - --- O2 0 1.5446E-68 8.7344E-69-6.7114E-69 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-09 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 2.6846E-68 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288942E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713289355E+03 - --- subroutine FORCE: Beginning Slope = -4.94959e-08 - --- subroutine FORCE: End Slope = -3.92097e-08 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.188575E-09 2.026070E-09 - --- H2O 0 2.256174E-11 2.256174E-09 -1.461628E+02 -1.415576E+02 -2.215956E+01 -1.755439E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -5.627498E-12 -5.640288E-10 - --- O2 0 1.544580E-68 8.734397E-69 -1.822010E+02 -1.827711E+02 5.700684E-01 7.714789E-10 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 5.583445E-11 4.105615E-09 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.755666E-09 -2.527173E-09 - --- Norms of Delta G(): 9.049594E+00 7.166549E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462884E+00 - --- air = 4.0000006E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288942E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713289355E+03 - --- Increment counter increased, step is accepted: 20 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Equilibrium check for minor species: H2O failed - -============================================================================================================== - Iteration = 20, Iterations since last evaluation of optimal basis = 18 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 2.2562E-09 2.2562E-07 2.2336E-07 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc - --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | Normal Major Calc - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-07 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 0.0000E+00 | - --- 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 = -1.2127713289355E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713320408E+03 - --- subroutine FORCE: Beginning Slope = -3.92097e-06 - --- subroutine FORCE: End Slope = -2.89235e-06 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 1.999999E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 2.026070E-09 5.234902E-07 - --- H2O 0 2.256174E-09 2.256174E-07 -1.415576E+02 -1.369525E+02 -1.755439E+01 -1.294922E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -5.640288E-10 -5.640433E-08 - --- O2 0 8.734397E-69 8.734397E-69 -1.827711E+02 -1.827711E+02 7.714789E-10 7.792363E-08 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 4.105615E-09 4.090845E-07 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -2.527173E-09 -7.967932E-08 - --- Norms of Delta G(): 7.166549E+00 5.286496E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462882E+00 - --- air = 4.0000008E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289355E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713320408E+03 - --- Increment counter increased, step is accepted: 21 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -5.0665E-16 5.2349E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-07 2.9216E-06 -1.2949E+01 | Normal calc: diag adjusted from 4.43228e+06 to 4.43228e+06 due to act coeff - --- NaCl 3.9048E-32 2.2025E-39 -5.6404E-08 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 7.7924E-08 | Skipped: IC = 0 and DG >0: 7.792E-08 - --- Cl- 2.2314E-01 -2.5174E-08 4.0908E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.8292E-07 4.8584E-15 -7.9679E-08 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09-5.0665E-16 | Line Search reduced step size from -5.06654e-16 to -5.06654e-16 - --- H2O 0 2.2562E-07 2.2562E-05 2.2336E-05 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 2.2025E-39 | minor species alternative calc - --- O2 0 8.7344E-69 8.7344E-69-6.8062E-76 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01-2.5174E-08 | Line Search reduced step size from -2.51735e-08 to -2.51735e-08 - --- H2 1 1.8292E-07 1.8292E-07 4.8584E-15 | Line Search reduced step size from 4.8584e-15 to 4.8584e-15 - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 2.5174E-08 | - --- Na+ c 2.2314E-01 2.2314E-01-2.5174E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-05 | - --- OH- c 1.9357E-09 1.9357E-09-5.0665E-16 | - --- OH c 3.6585E-07 3.6585E-07 9.7168E-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 = -1.2127713320408E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127715397116E+03 - --- subroutine FORCE: Beginning Slope = -0.000289235 - --- subroutine FORCE: End Slope = -0.000186374 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304523E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231443E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999999E+00 1.999977E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935675E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935675E-09 -1.517386E+01 -1.517382E+01 5.234902E-07 5.184577E-05 - --- H2O 0 2.256174E-07 2.256174E-05 -1.369525E+02 -1.323473E+02 -1.294922E+01 -8.344048E+00 - --- NaCl 0 3.904774E-32 3.904775E-32 -1.745168E+02 -1.745168E+02 -5.640433E-08 -5.584013E-06 - --- O2 0 8.734397E-69 8.734396E-69 -1.827711E+02 -1.827711E+02 7.792363E-08 7.700075E-06 - --- Cl- 1 2.231444E-01 2.231443E-01 -7.237746E+01 -7.237744E+01 4.090845E-07 4.049826E-05 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -7.967932E-08 -7.806314E-06 - --- Norms of Delta G(): 5.286496E+00 3.406443E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462658E+00 - --- air = 4.0000231E+00 - --- NaCl(S) = 4.7768557E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713320408E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127715397116E+03 - --- Increment counter increased, step is accepted: 22 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 22, Iterations since last evaluation of optimal basis = 20 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -5.0178E-14 5.1846E-05 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 2.2562E-05 1.8826E-04 -8.3440E+00 | Normal calc: diag adjusted from 44322.7 to 44322.8 due to act coeff - --- NaCl 3.9048E-32 2.1804E-37 -5.5840E-06 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 7.7001E-06 | Skipped: IC = 0 and DG >0: 7.700E-06 - --- Cl- 2.2314E-01 -2.4921E-06 4.0498E-05 | Normal calc: diag adjusted from 7.32766 to 16.2507 due to act coeff - --- H2 1.8292E-07 4.7599E-13 -7.8063E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9356E-09-5.0178E-14 | Line Search reduced step size from -5.01783e-14 to -5.01776e-14 - --- H2O 0 2.2562E-05 2.2562E-05 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-2.4921E-06 | Line Search reduced step size from -2.49209e-06 to -2.49209e-06 - --- H2 1 1.8292E-07 1.8292E-07 4.7599E-13 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 2.4921E-06 | - --- Na+ c 2.2314E-01 2.2314E-01-2.4921E-06 | - --- H2O(L) c 2.0000E+00 2.0000E+00-9.0179E-13 | - --- OH- c 1.9357E-09 1.9356E-09-5.0178E-14 | - --- OH c 3.6585E-07 3.6585E-07 9.5197E-13 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397116E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- subroutine FORCE: Beginning Slope = -1.00925e-10 - --- subroutine FORCE: End Slope = -5.56801e-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 - --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304523E+01 - --- NaCl(S) 4.776856E+00 4.776858E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231443E-01 2.231419E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999977E+00 1.999977E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935675E-09 1.935625E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658473E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935675E-09 1.935625E-09 -1.517382E+01 -1.517387E+01 5.184577E-05 -2.981064E-05 - --- H2O 0 2.256174E-05 2.256174E-05 -1.323473E+02 -1.323473E+02 -8.344048E+00 -8.344053E+00 - --- NaCl 0 3.904775E-32 3.904775E-32 -1.745168E+02 -1.745168E+02 -5.584013E-06 -5.584014E-06 - --- O2 0 8.734396E-69 8.734396E-69 -1.827711E+02 -1.827711E+02 7.700075E-06 6.328681E-06 - --- Cl- 1 2.231443E-01 2.231419E-01 -7.237744E+01 -7.237746E+01 4.049826E-05 1.108447E-12 - --- H2 1 1.829232E-07 1.829237E-07 -3.261772E+01 -3.261772E+01 -7.806314E-06 -9.037022E-06 - --- Norms of Delta G(): 3.406443E+00 3.406445E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462608E+00 - --- air = 4.0000231E+00 - --- NaCl(S) = 4.7768581E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397116E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- Increment counter increased, step is accepted: 23 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 23, Iterations since last evaluation of optimal basis = 21 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9356E-09 2.8851E-14 -2.9811E-05 | Normal calc: diag adjusted from 1.03326e+09 to 1.03326e+09 due to act coeff - --- H2O 2.2562E-05 1.8826E-04 -8.3441E+00 | Normal calc: diag adjusted from 44322.7 to 44322.8 due to act coeff - --- NaCl 3.9048E-32 2.1804E-37 -5.5840E-06 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 6.3287E-06 | Skipped: IC = 0 and DG >0: 6.329E-06 - --- Cl- 2.2314E-01 0.0000E+00 1.1084E-12 | Skipped: superconverged DG = 1.108E-12 - --- H2 1.8292E-07 5.5103E-13 -9.0370E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9356E-09 1.9357E-09 2.8851E-14 | Normal Major Calc - --- H2O 0 2.2562E-05 2.2562E-05 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 5.5103E-13 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.1309E-12 | - --- OH- c 1.9356E-09 1.9357E-09 2.8851E-14 | - --- OH c 3.6585E-07 3.6585E-07 1.1021E-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 = -1.2127715397117E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- subroutine FORCE: Beginning Slope = -5.83973e-18 - --- subroutine FORCE: End Slope = -1.37533e-23 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304523E+01 - --- NaCl(S) 4.776858E+00 4.776858E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231419E-01 2.231419E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999977E+00 1.999977E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935625E-09 1.935654E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658473E-07 3.658484E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935625E-09 1.935654E-09 -1.517387E+01 -1.517386E+01 -2.981064E-05 -2.199414E-10 - --- H2O 0 2.256174E-05 2.256174E-05 -1.323473E+02 -1.323473E+02 -8.344053E+00 -8.344053E+00 - --- NaCl 0 3.904775E-32 3.904775E-32 -1.745168E+02 -1.745168E+02 -5.584014E-06 -5.584014E-06 - --- O2 0 8.734396E-69 8.734396E-69 -1.827711E+02 -1.827711E+02 6.328681E-06 -5.720663E-06 - --- Cl- 1 2.231419E-01 2.231419E-01 -7.237746E+01 -7.237746E+01 1.108447E-12 3.453238E-12 - --- H2 1 1.829237E-07 1.829242E-07 -3.261772E+01 -3.261772E+01 -9.037022E-06 -1.344347E-11 - --- Norms of Delta G(): 3.406445E+00 3.406445E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462608E+00 - --- air = 4.0000231E+00 - --- NaCl(S) = 4.7768581E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- Increment counter increased, step is accepted: 24 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: H2O failed - -============================================================================================================== - Iteration = 24, Iterations since last evaluation of optimal basis = 22 (all species) - --- vcs_RxnStepSizes not called because all majors have converged - --- Main Loop Treatment of each non-component species - Full Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 2.2562E-05 2.2562E-03 2.2336E-03 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 2.1804E-37 | minor species alternative calc - --- O2 0 8.7344E-69 8.7344E-69 4.9967E-74 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | major species is converged - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-2.1804E-37 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 1.9977E+00-2.2336E-03 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07-1.9987E-73 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127820207541E+03 - --- subroutine FORCE: Beginning Slope = -0.0186374 - --- subroutine FORCE: End Slope = -0.00835145 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304579E+01 - --- NaCl(S) 4.776858E+00 4.776858E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231419E-01 2.231419E-01 -1.021393E+02 -1.021373E+02 - --- H2O(L) 1.999977E+00 1.997743E+00 -1.240033E+02 -1.240037E+02 - --- OH- 1.935654E-09 1.935654E-09 -1.088294E+02 -1.088282E+02 - --- OH 3.658484E-07 3.658484E-07 -1.076944E+02 -1.076950E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082006E+02 - --- H+ 1 1.935654E-09 1.935654E-09 -1.517386E+01 -1.517031E+01 -2.199414E-10 5.219592E-03 - --- H2O 0 2.256174E-05 2.256174E-03 -1.323473E+02 -1.277427E+02 -8.344053E+00 -3.738988E+00 - --- NaCl 0 3.904775E-32 3.904796E-32 -1.745168E+02 -1.745173E+02 -5.584014E-06 -5.582439E-04 - --- O2 0 8.734396E-69 8.734446E-69 -1.827711E+02 -1.827716E+02 -5.720663E-06 7.696858E-04 - --- Cl- 1 2.231419E-01 2.231419E-01 -7.237746E+01 -7.237544E+01 3.453238E-12 4.053610E-03 - --- H2 1 1.829242E-07 1.829242E-07 -3.261772E+01 -3.261828E+01 -1.344347E-11 -7.696858E-04 - --- Norms of Delta G(): 3.406445E+00 1.526438E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4440272E+00 - --- air = 4.0022567E+00 - --- NaCl(S) = 4.7768581E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127820207541E+03 - --- Increment counter increased, step is accepted: 25 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 25, Iterations since last evaluation of optimal basis = 23 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -5.0517E-12 5.2196E-03 | Normal calc: diag adjusted from 1.03324e+09 to 1.03324e+09 due to act coeff - --- H2O 2.2562E-03 8.4367E-03 -3.7390E+00 | Normal calc: diag adjusted from 443.07 to 443.181 due to act coeff - --- NaCl 3.9048E-32 2.1798E-35 -5.5824E-04 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 7.6969E-04 | Skipped: IC = 0 and DG >0: 7.697E-04 - --- Cl- 2.2314E-01 -2.4926E-04 4.0536E-03 | Normal calc: diag adjusted from 7.32627 to 16.2629 due to act coeff - --- H2 1.8292E-07 4.6931E-11 -7.6969E-04 | Normal calc: diag adjusted from 1.64002e+07 to 1.64002e+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 1.9357E-09 1.9306E-09-5.0451E-12 | Line Search reduced step size from -5.05166e-12 to -5.04507e-12 - --- H2O 0 2.2562E-03 9.4884E-02 9.2628E-02 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9070E-32 2.1804E-35 | minor species alternative calc - --- O2 0 8.7344E-69 8.7277E-69-6.7202E-72 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2289E-01-2.4921E-04 | Line Search reduced step size from -0.000249255 to -0.000249209 - --- H2 1 1.8292E-07 1.8297E-07 4.6931E-11 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7771E+00 2.4921E-04 | - --- Na+ c 2.2314E-01 2.2289E-01-2.4921E-04 | - --- H2O(L) c 1.9977E+00 1.9051E+00-9.2628E-02 | - --- OH- c 1.9357E-09 1.9306E-09-5.0451E-12 | - --- OH c 3.6585E-07 3.6594E-07 9.3863E-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 = -1.2127820207541E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128664129234E+03 - --- subroutine FORCE: Beginning Slope = -0.346337 - --- subroutine FORCE: End Slope = -0.000353028 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304579E+01 -2.306867E+01 - --- NaCl(S) 4.776858E+00 4.777107E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231419E-01 2.228926E-01 -1.021373E+02 -1.020518E+02 - --- H2O(L) 1.997743E+00 1.905115E+00 -1.240037E+02 -1.240232E+02 - --- OH- 1.935654E-09 1.930609E-09 -1.088282E+02 -1.087786E+02 - --- OH 3.658484E-07 3.659423E-07 -1.076950E+02 -1.077176E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082006E+02 -5.082235E+02 - --- H+ 1 1.935654E-09 1.930609E-09 -1.517031E+01 -1.502234E+01 5.219592E-03 2.223235E-01 - --- H2O 0 2.256174E-03 9.488431E-02 -1.277427E+02 -1.240266E+02 -3.738988E+00 -3.340565E-03 - --- NaCl 0 3.904796E-32 3.906977E-32 -1.745173E+02 -1.745397E+02 -5.582439E-04 -2.288022E-02 - --- O2 0 8.734446E-69 8.727726E-69 -1.827716E+02 -1.827953E+02 7.696858E-04 2.853523E-02 - --- Cl- 1 2.231419E-01 2.228926E-01 -7.237544E+01 -7.228999E+01 4.053610E-03 1.749439E-01 - --- H2 1 1.829242E-07 1.829712E-07 -3.261828E+01 -3.264090E+01 -7.696858E-04 -2.956145E-02 - --- Norms of Delta G(): 1.526438E+00 1.170868E-01 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3509006E+00 - --- air = 4.0948849E+00 - --- NaCl(S) = 4.7771074E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127820207541E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128664129234E+03 - --- Increment counter increased, step is accepted: 26 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: H2O - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 26, Iterations since last evaluation of optimal basis = 24 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9306E-09 -2.1461E-10 2.2232E-01 | Normal calc: diag adjusted from 1.03594e+09 to 1.03594e+09 due to act coeff - --- H2O 9.4884E-02 3.1740E-04 -3.3406E-03 | Normal calc: diag adjusted from 10.3945 to 10.5249 due to act coeff - --- NaCl 3.9070E-32 8.9392E-34 -2.2880E-02 | Normal Calc - --- O2 8.7277E-69 0.0000E+00 2.8535E-02 | Skipped: IC = 0 and DG >0: 2.854E-02 - --- Cl- 2.2289E-01 -1.0413E-02 1.7494E-01 | Normal calc: diag adjusted from 7.27145 to 16.801 due to act coeff - --- H2 1.8297E-07 1.8030E-09 -2.9561E-02 | Normal calc: diag adjusted from 1.6396e+07 to 1.6396e+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 1.9306E-09 1.7282E-09-2.0245E-10 | Line Search reduced step size from -2.1461e-10 to -2.02447e-10 - --- H2O 1 9.4884E-02 9.5202E-02 3.1740E-04 | Normal Major Calc - --- NaCl 0 3.9070E-32 3.9070E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7277E-69 8.7277E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.2289E-01 2.1256E-01-1.0334E-02 | Line Search reduced step size from -0.0104127 to -0.0103341 - --- H2 1 1.8297E-07 1.8477E-07 1.8030E-09 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7771E+00 4.7874E+00 1.0334E-02 | - --- Na+ c 2.2289E-01 2.1256E-01-1.0334E-02 | - --- H2O(L) c 1.9051E+00 1.9048E+00-3.1740E-04 | - --- OH- c 1.9306E-09 1.7282E-09-2.0245E-10 | - --- OH c 3.6594E-07 3.6955E-07 3.6059E-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 = -1.2128664129234E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673261026E+03 - --- subroutine FORCE: Beginning Slope = -0.00180895 - --- subroutine FORCE: End Slope = -1.27001e-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 - --- N2 4.000000E+00 4.000000E+00 -2.306867E+01 -2.306875E+01 - --- NaCl(S) 4.777107E+00 4.787441E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.228926E-01 2.125585E-01 -1.020518E+02 -1.021390E+02 - --- H2O(L) 1.905115E+00 1.904798E+00 -1.240232E+02 -1.240033E+02 - --- OH- 1.930609E-09 1.728161E-09 -1.087786E+02 -1.088940E+02 - --- OH 3.659423E-07 3.695482E-07 -1.077176E+02 -1.077078E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082235E+02 -5.082236E+02 - --- H+ 1 1.930609E-09 1.728161E-09 -1.502234E+01 -1.523812E+01 2.223235E-01 -1.288022E-01 - --- H2O 1 9.488431E-02 9.520171E-02 -1.240266E+02 -1.240233E+02 -3.340565E-03 -2.000217E-02 - --- NaCl 0 3.906977E-32 3.906977E-32 -1.745397E+02 -1.745397E+02 -2.288022E-02 -2.295773E-02 - --- O2 0 8.727726E-69 8.727726E-69 -1.827953E+02 -1.827954E+02 2.853523E-02 2.939261E-02 - --- Cl- 1 2.228926E-01 2.125585E-01 -7.228999E+01 -7.237716E+01 1.749439E-01 6.146140E-04 - --- H2 1 1.829712E-07 1.847741E-07 -3.264090E+01 -3.263117E+01 -2.956145E-02 -4.022441E-02 - --- Norms of Delta G(): 1.170868E-01 5.773426E-02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3299150E+00 - --- air = 4.0952023E+00 - --- NaCl(S) = 4.7874415E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128664129234E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673261026E+03 - --- Increment counter increased, step is accepted: 27 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 27, Iterations since last evaluation of optimal basis = 25 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7282E-09 1.1130E-10 -1.2880E-01 | Normal calc: diag adjusted from 1.1573e+09 to 1.1573e+09 due to act coeff - --- H2O 9.5202E-02 1.9100E-03 -2.0002E-02 | Normal calc: diag adjusted from 10.3556 to 10.4723 due to act coeff - --- NaCl 3.9070E-32 8.9695E-34 -2.2958E-02 | Normal Calc - --- O2 8.7277E-69 0.0000E+00 2.9393E-02 | Skipped: IC = 0 and DG >0: 2.939E-02 - --- Cl- 2.1256E-01 -3.6023E-05 6.1461E-04 | Normal calc: diag adjusted from 7.69237 to 17.0618 due to act coeff - --- H2 1.8477E-07 2.4775E-09 -4.0224E-02 | Normal calc: diag adjusted from 1.6236e+07 to 1.6236e+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 1.7282E-09 1.8395E-09 1.1130E-10 | Normal Major Calc - --- H2O 1 9.5202E-02 9.7112E-02 1.9100E-03 | Normal Major Calc - --- NaCl 0 3.9070E-32 3.9070E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7277E-69 8.7277E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1256E-01 2.1252E-01-3.6022E-05 | Line Search reduced step size from -3.60228e-05 to -3.60218e-05 - --- H2 1 1.8477E-07 1.8725E-07 2.4775E-09 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7874E+00 4.7875E+00 3.6022E-05 | - --- Na+ c 2.1256E-01 2.1252E-01-3.6022E-05 | - --- H2O(L) c 1.9048E+00 1.9029E+00-1.9100E-03 | - --- OH- c 1.7282E-09 1.8395E-09 1.1130E-10 | - --- OH c 3.6955E-07 3.7450E-07 4.9550E-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 = -1.2128673261026E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673454735E+03 - --- subroutine FORCE: Beginning Slope = -3.82266e-05 - --- subroutine FORCE: End Slope = -6.40393e-07 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306875E+01 -2.306921E+01 - --- NaCl(S) 4.787441E+00 4.787477E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.125585E-01 2.125225E-01 -1.021390E+02 -1.021375E+02 - --- H2O(L) 1.904798E+00 1.902888E+00 -1.240033E+02 -1.240037E+02 - --- OH- 1.728161E-09 1.839457E-09 -1.088940E+02 -1.088305E+02 - --- OH 3.695482E-07 3.745032E-07 -1.077078E+02 -1.076950E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082236E+02 -5.082240E+02 - --- H+ 1 1.728161E-09 1.839457E-09 -1.523812E+01 -1.517289E+01 -1.288022E-01 2.559244E-04 - --- H2O 1 9.520171E-02 9.711172E-02 -1.240233E+02 -1.240039E+02 -2.000217E-02 -2.666480E-04 - --- NaCl 0 3.906977E-32 3.906977E-32 -1.745397E+02 -1.745402E+02 -2.295773E-02 -2.342402E-02 - --- O2 0 8.727726E-69 8.727726E-69 -1.827954E+02 -1.827958E+02 2.939261E-02 -2.316000E-02 - --- Cl- 1 2.125585E-01 2.125225E-01 -7.237716E+01 -7.237565E+01 6.146140E-04 3.639199E-03 - --- H2 1 1.847741E-07 1.872516E-07 -3.263117E+01 -3.261832E+01 -4.022441E-02 -9.908466E-04 - --- Norms of Delta G(): 5.773426E-02 1.353657E-02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3279329E+00 - --- air = 4.0971123E+00 - --- NaCl(S) = 4.7874775E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673261026E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673454735E+03 - --- Increment counter increased, step is accepted: 28 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 28, Iterations since last evaluation of optimal basis = 26 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8395E-09 -2.3538E-13 2.5592E-04 | Normal calc: diag adjusted from 1.08728e+09 to 1.08728e+09 due to act coeff - --- H2O 9.7112E-02 2.5973E-05 -2.6665E-04 | Normal calc: diag adjusted from 10.1493 to 10.2663 due to act coeff - --- NaCl 3.9070E-32 9.1517E-34 -2.3424E-02 | Normal Calc - --- O2 8.7277E-69 2.0213E-70 -2.3160E-02 | Normal Calc - --- Cl- 2.1252E-01 -2.1314E-04 3.6392E-03 | Normal calc: diag adjusted from 7.69251 to 17.0742 due to act coeff - --- H2 1.8725E-07 6.1846E-11 -9.9085E-04 | Normal calc: diag adjusted from 1.60212e+07 to 1.60212e+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 1.8395E-09 1.8392E-09-2.3537E-13 | Line Search reduced step size from -2.35381e-13 to -2.35366e-13 - --- H2O 1 9.7112E-02 9.7138E-02 2.5973E-05 | Normal Major Calc - --- NaCl 0 3.9070E-32 3.9070E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7277E-69 8.7277E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1252E-01 2.1231E-01-2.1310E-04 | Line Search reduced step size from -0.00021314 to -0.000213105 - --- H2 1 1.8725E-07 1.8731E-07 6.1846E-11 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7875E+00 4.7877E+00 2.1310E-04 | - --- Na+ c 2.1252E-01 2.1231E-01-2.1310E-04 | - --- H2O(L) c 1.9029E+00 1.9029E+00-2.5973E-05 | - --- OH- c 1.8395E-09 1.8392E-09-2.3537E-13 | - --- OH c 3.7450E-07 3.7463E-07 1.2369E-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 = -1.2128673454735E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458753E+03 - --- subroutine FORCE: Beginning Slope = -7.82456e-07 - --- subroutine FORCE: End Slope = -2.11003e-08 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306922E+01 - --- NaCl(S) 4.787477E+00 4.787691E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.125225E-01 2.123094E-01 -1.021375E+02 -1.021393E+02 - --- H2O(L) 1.902888E+00 1.902862E+00 -1.240037E+02 -1.240033E+02 - --- OH- 1.839457E-09 1.839222E-09 -1.088305E+02 -1.088307E+02 - --- OH 3.745032E-07 3.746269E-07 -1.076950E+02 -1.076947E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.839457E-09 1.839222E-09 -1.517289E+01 -1.517515E+01 2.559244E-04 -2.615760E-03 - --- H2O 1 9.711172E-02 9.713769E-02 -1.240039E+02 -1.240037E+02 -2.666480E-04 -4.062821E-04 - --- NaCl 0 3.906977E-32 3.906977E-32 -1.745402E+02 -1.745402E+02 -2.342402E-02 -2.343036E-02 - --- O2 0 8.727726E-69 8.727726E-69 -1.827958E+02 -1.827958E+02 -2.316000E-02 -2.366046E-02 - --- Cl- 1 2.125225E-01 2.123094E-01 -7.237565E+01 -7.237744E+01 3.639199E-03 4.949631E-05 - --- H2 1 1.872516E-07 1.873134E-07 -3.261832E+01 -3.261800E+01 -9.908466E-04 -8.206112E-04 - --- Norms of Delta G(): 1.353657E-02 1.364113E-02 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274807E+00 - --- air = 4.0971383E+00 - --- NaCl(S) = 4.7876906E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673454735E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458753E+03 - --- Increment counter increased, step is accepted: 29 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - -============================================================================================================== - Iteration = 29, Iterations since last evaluation of optimal basis = 27 (all species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8392E-09 2.4055E-12 -2.6158E-03 | Normal calc: diag adjusted from 1.08742e+09 to 1.08742e+09 due to act coeff - --- H2O 9.7138E-02 3.9586E-05 -4.0628E-04 | Normal calc: diag adjusted from 10.1465 to 10.2632 due to act coeff - --- NaCl 3.9070E-32 9.1542E-34 -2.3430E-02 | Normal Calc - --- O2 8.7277E-69 2.0650E-70 -2.3660E-02 | Normal Calc - --- Cl- 2.1231E-01 -2.8979E-06 4.9496E-05 | Normal calc: diag adjusted from 7.70162 to 17.0801 due to act coeff - --- H2 1.8731E-07 5.1237E-11 -8.2061E-04 | Normal calc: diag adjusted from 1.60159e+07 to 1.60159e+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 1.8392E-09 1.8416E-09 2.4055E-12 | Normal Major Calc - --- H2O 1 9.7138E-02 9.7177E-02 3.9586E-05 | Normal Major Calc - --- NaCl 0 3.9070E-32 3.9996E-32 9.2623E-34 | minor species alternative calc - --- O2 0 8.7277E-69 8.9367E-69 2.0896E-70 | minor species alternative calc - --- Cl- 1 2.1231E-01 2.1231E-01-2.8979E-06 | Line Search reduced step size from -2.8979e-06 to -2.89789e-06 - --- H2 1 1.8731E-07 1.8736E-07 5.1237E-11 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 2.8979E-06 | - --- Na+ c 2.1231E-01 2.1231E-01-2.8979E-06 | - --- H2O(L) c 1.9029E+00 1.9028E+00-3.9586E-05 | - --- OH- c 1.8392E-09 1.8416E-09 2.4055E-12 | - --- OH c 3.7463E-07 3.7473E-07 1.0247E-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 = -1.2128673458753E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458836E+03 - --- subroutine FORCE: Beginning Slope = -1.62267e-08 - --- subroutine FORCE: End Slope = -4.40514e-10 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (all species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306922E+01 -2.306923E+01 - --- NaCl(S) 4.787691E+00 4.787693E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123094E-01 2.123065E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902862E+00 1.902822E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.839222E-09 1.841627E-09 -1.088307E+02 -1.088294E+02 - --- OH 3.746269E-07 3.747294E-07 -1.076947E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.839222E-09 1.841627E-09 -1.517515E+01 -1.517381E+01 -2.615760E-03 5.899551E-05 - --- H2O 1 9.713769E-02 9.717728E-02 -1.240037E+02 -1.240033E+02 -4.062821E-04 -5.605387E-06 - --- NaCl 0 3.906977E-32 3.999600E-32 -1.745402E+02 -1.745168E+02 -2.343036E-02 -9.661914E-06 - --- O2 0 8.727726E-69 8.936690E-69 -1.827958E+02 -1.827722E+02 -2.366046E-02 -1.070802E-03 - --- Cl- 1 2.123094E-01 2.123065E-01 -7.237744E+01 -7.237743E+01 4.949631E-05 7.543974E-05 - --- H2 1 1.873134E-07 1.873647E-07 -3.261800E+01 -3.261773E+01 -8.206112E-04 -2.330865E-05 - --- Norms of Delta G(): 1.364113E-02 4.390249E-04 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274354E+00 - --- air = 4.0971778E+00 - --- NaCl(S) = 4.7876935E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458753E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458836E+03 - --- Increment counter increased, step is accepted: 30 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 30, Iterations since last evaluation of optimal basis = 28 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -5.4324E-14 5.8996E-05 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7177E-02 5.4639E-07 -5.6054E-06 | Normal calc: diag adjusted from 10.1423 to 10.259 due to act coeff - --- NaCl 3.9996E-32 3.8644E-37 -9.6619E-06 | Normal Calc - --- O2 8.9367E-69 9.5694E-72 -1.0708E-03 | Normal Calc - --- Cl- 2.1231E-01 -4.4168E-06 7.5440E-05 | Normal calc: diag adjusted from 7.70171 to 17.0804 due to act coeff - --- H2 1.8736E-07 1.4557E-12 -2.3309E-05 | Normal calc: diag adjusted from 1.60116e+07 to 1.60116e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09-5.4323E-14 | Line Search reduced step size from -5.43239e-14 to -5.43231e-14 - --- H2O 1 9.7177E-02 9.7178E-02 5.4639E-07 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9367E-69 8.9367E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1231E-01 2.1230E-01-4.4167E-06 | Line Search reduced step size from -4.41675e-06 to -4.41674e-06 - --- H2 1 1.8736E-07 1.8737E-07 1.4557E-12 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 4.4167E-06 | - --- Na+ c 2.1231E-01 2.1230E-01-4.4167E-06 | - --- H2O(L) c 1.9028E+00 1.9028E+00-5.4639E-07 | - --- OH- c 1.8416E-09 1.8416E-09-5.4323E-14 | - --- OH c 3.7473E-07 3.7473E-07 2.9115E-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 = -1.2128673458836E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -3.3626e-10 - --- subroutine FORCE: End Slope = -9.19795e-12 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458827E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- subroutine FORCE: Beginning Slope = -1.85983e-09 + --- subroutine FORCE: End Slope = -2.67342e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787693E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123065E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902822E+00 1.902822E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841627E-09 1.841573E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747294E-07 3.747323E-07 -1.076944E+02 -1.076944E+02 + --- NaCl(S) 4.787689E+00 4.787697E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123107E-01 2.123031E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902832E+00 1.902823E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841122E-09 1.841545E-09 -1.088297E+02 -1.088294E+02 + --- OH 3.746914E-07 3.747299E-07 -1.076945E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841627E-09 1.841573E-09 -1.517381E+01 -1.517388E+01 5.899551E-05 -5.419034E-05 - --- H2O 1 9.717728E-02 9.717783E-02 -1.240033E+02 -1.240033E+02 -5.605387E-06 -8.417087E-06 - --- NaCl 0 3.999600E-32 3.999600E-32 -1.745168E+02 -1.745168E+02 -9.661914E-06 -9.795271E-06 - --- O2 0 8.936690E-69 8.936690E-69 -1.827722E+02 -1.827722E+02 -1.070802E-03 -1.084878E-03 - --- Cl- 1 2.123065E-01 2.123021E-01 -7.237743E+01 -7.237746E+01 7.543974E-05 1.041256E-06 - --- H2 1 1.873647E-07 1.873661E-07 -3.261773E+01 -3.261772E+01 -2.330865E-05 -1.700194E-05 - --- Norms of Delta G(): 4.390249E-04 4.435378E-04 + --- H+ 1 1.841122E-09 1.841545E-09 -1.517406E+01 -1.517389E+01 -4.603026E-04 -7.275328E-05 + --- H2O 1 9.716780E-02 9.717704E-02 -1.240034E+02 -1.240033E+02 -9.484509E-05 -1.446242E-05 + --- NaCl 0 3.999128E-32 3.999128E-32 -1.745169E+02 -1.745169E+02 -1.251905E-04 -1.274467E-04 + --- O2 0 5.346571E-69 5.346571E-69 -1.832859E+02 -1.832859E+02 -5.143942E-01 -5.147737E-01 + --- Cl- 1 2.123107E-01 2.123031E-01 -7.237740E+01 -7.237746E+01 1.295801E-04 1.761666E-05 + --- H2 1 1.873457E-07 1.873649E-07 -3.261783E+01 -3.261773E+01 -3.084553E-04 -3.176905E-05 + --- Norms of Delta G(): 2.100007E-01 2.101555E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274260E+00 - --- air = 4.0971784E+00 - --- NaCl(S) = 4.7876979E+00 + --- NaCl_electrolyte = 2.3274289E+00 + --- air = 4.0971776E+00 + --- NaCl(S) = 4.7876969E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458836E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 31 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458827E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Increment counter increased, step is accepted: 16 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 31, Iterations since last evaluation of optimal basis = 29 (only major species) + 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 4.9898E-14 -5.4190E-05 | Normal calc: diag adjusted from 1.08603e+09 to 1.08603e+09 due to act coeff - --- H2O 9.7178E-02 8.2046E-07 -8.4171E-06 | Normal calc: diag adjusted from 10.1422 to 10.259 due to act coeff - --- NaCl 3.9996E-32 3.9177E-37 -9.7953E-06 | Normal Calc - --- O2 8.9367E-69 9.6952E-72 -1.0849E-03 | Normal Calc - --- Cl- 2.1230E-01 -6.0962E-08 1.0413E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff - --- H2 1.8737E-07 1.0619E-12 -1.7002E-05 | Normal calc: diag adjusted from 1.60114e+07 to 1.60114e+07 due to act coeff + --- H+ 1.8415E-09 6.6989E-14 -7.2753E-05 | Normal calc: diag adjusted from 1.08604e+09 to 1.08604e+09 due to act coeff + --- H2O 9.7177E-02 1.4097E-06 -1.4462E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff + --- NaCl 3.9991E-32 5.0968E-36 -1.2745E-04 | Normal Calc + --- O2 5.3466E-69 2.7523E-69 -5.1477E-01 | Normal Calc + --- Cl- 2.1230E-01 -1.0314E-06 1.7617E-05 | Normal calc: diag adjusted from 7.70186 to 17.0805 due to act coeff + --- H2 1.8736E-07 1.9841E-12 -3.1769E-05 | Normal calc: diag adjusted from 1.60115e+07 to 1.60115e+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 4.9898E-14 | Normal Major Calc - --- H2O 1 9.7178E-02 9.7179E-02 8.2046E-07 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9367E-69 8.9367E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-6.0962E-08 | Line Search reduced step size from -6.09617e-08 to -6.09617e-08 - --- H2 1 1.8737E-07 1.8737E-07 1.0619E-12 | Normal Major Calc + --- H+ 1 1.8415E-09 1.8416E-09 6.6989E-14 | Normal Major Calc + --- H2O 1 9.7177E-02 9.7178E-02 1.4097E-06 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered + --- O2 0 5.3466E-69 5.3466E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-1.0314E-06 | Line Search reduced step size from -1.03139e-06 to -1.03139e-06 + --- H2 1 1.8736E-07 1.8737E-07 1.9841E-12 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 6.0962E-08 | - --- Na+ c 2.1230E-01 2.1230E-01-6.0962E-08 | - --- H2O(L) c 1.9028E+00 1.9028E+00-8.2046E-07 | - --- OH- c 1.8416E-09 1.8416E-09 4.9898E-14 | - --- OH c 3.7473E-07 3.7473E-07 2.1237E-12 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.0314E-06 | + --- Na+ c 2.1230E-01 2.1230E-01-1.0314E-06 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.4097E-06 | + --- OH- c 1.8415E-09 1.8416E-09 6.6989E-14 | + --- OH c 3.7473E-07 3.7473E-07 3.9683E-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 = -1.2128673458837E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -3.85578e-11 + --- subroutine FORCE: End Slope = -5.54189e-12 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (only major species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123031E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902823E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841545E-09 1.841612E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747299E-07 3.747339E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841545E-09 1.841612E-09 -1.517389E+01 -1.517386E+01 -7.275328E-05 -9.509607E-06 + --- H2O 1 9.717704E-02 9.717845E-02 -1.240033E+02 -1.240033E+02 -1.446242E-05 -1.965642E-06 + --- NaCl 0 3.999128E-32 3.999128E-32 -1.745169E+02 -1.745169E+02 -1.274467E-04 -1.277908E-04 + --- O2 0 5.346571E-69 5.346571E-69 -1.832859E+02 -1.832859E+02 -5.147737E-01 -5.148117E-01 + --- Cl- 1 2.123031E-01 2.123021E-01 -7.237746E+01 -7.237746E+01 1.761666E-05 2.686530E-06 + --- H2 1 1.873649E-07 1.873669E-07 -3.261773E+01 -3.261772E+01 -3.176905E-05 -4.363969E-06 + --- Norms of Delta G(): 2.101555E-01 2.101710E-01 + --- 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 = -1.2128673458837E+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: H+ failed + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + +============================================================================================================== + Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 8.7565E-15 -9.5096E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7178E-02 1.9160E-07 -1.9656E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff + --- NaCl 3.9991E-32 5.1105E-36 -1.2779E-04 | Normal Calc + --- O2 5.3466E-69 2.7525E-69 -5.1481E-01 | Normal Calc + --- Cl- 2.1230E-01 -1.5729E-07 2.6865E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff + --- H2 1.8737E-07 2.7255E-13 -4.3640E-06 | Normal calc: diag adjusted from 1.60114e+07 to 1.60114e+07 due to act coeff + ---------------------------------------------------------------------------------- + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-09 1.8416E-09 8.7565E-15 | Normal Major Calc + --- H2O 1 9.7178E-02 9.7179E-02 1.9160E-07 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9996E-32 5.1108E-36 | minor species alternative calc + --- O2 0 5.3466E-69 8.9465E-69 3.6000E-69 | minor species alternative calc + --- Cl- 1 2.1230E-01 2.1230E-01-1.5729E-07 | Line Search reduced step size from -1.57286e-07 to -1.57286e-07 + --- H2 1 1.8737E-07 1.8737E-07 2.7255E-13 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.5729E-07 | + --- Na+ c 2.1230E-01 2.1230E-01-1.5729E-07 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.9160E-07 | + --- OH- c 1.8416E-09 1.8416E-09 8.7565E-15 | + --- OH c 3.7473E-07 3.7473E-07 5.4511E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2704,66 +1807,67 @@ 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 = -6.96939e-12 - --- subroutine FORCE: End Slope = -1.90665e-13 + --- subroutine FORCE: Beginning Slope = -7.9918e-13 + --- subroutine FORCE: End Slope = -1.14864e-13 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): + --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902822E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841573E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747323E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841612E-09 1.841621E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747339E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841573E-09 1.841623E-09 -1.517388E+01 -1.517386E+01 -5.419034E-05 1.246100E-06 - --- H2O 1 9.717783E-02 9.717865E-02 -1.240033E+02 -1.240033E+02 -8.417087E-06 -1.162111E-07 - --- NaCl 0 3.999600E-32 3.999600E-32 -1.745168E+02 -1.745168E+02 -9.795271E-06 -9.995522E-06 - --- O2 0 8.936690E-69 8.936690E-69 -1.827722E+02 -1.827722E+02 -1.084878E-03 -1.107063E-03 - --- Cl- 1 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 1.041256E-06 1.563565E-06 - --- H2 1 1.873661E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.700194E-05 -4.842496E-07 - --- Norms of Delta G(): 4.435378E-04 4.519759E-04 + --- H+ 1 1.841612E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -9.509607E-06 -1.507395E-06 + --- H2O 1 9.717845E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -1.965642E-06 -2.997442E-07 + --- NaCl 0 3.999128E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.277908E-04 -4.676497E-08 + --- O2 0 5.346571E-69 8.946542E-69 -1.832859E+02 -1.827711E+02 -5.148117E-01 -5.160322E-06 + --- Cl- 1 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 2.686530E-06 3.651417E-07 + --- H2 1 1.873669E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -4.363969E-06 -6.583027E-07 + --- Norms of Delta G(): 2.101710E-01 2.219605E-06 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274250E+00 + --- NaCl_electrolyte = 2.3274249E+00 --- air = 4.0971792E+00 --- NaCl(S) = 4.7876980E+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: 32 + --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: --- Equilibrium check for major species: H+ failed ============================================================================================================== - Iteration = 32, Iterations since last evaluation of optimal basis = 30 (only major species) + Iteration = 18, Iterations since last evaluation of optimal basis = 16 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -1.1474E-15 1.2461E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 1.1328E-08 -1.1621E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 3.9978E-37 -9.9955E-06 | Normal Calc - --- O2 8.9367E-69 9.8935E-72 -1.1071E-03 | Normal Calc - --- Cl- 2.1230E-01 -9.1541E-08 1.5636E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff - --- H2 1.8737E-07 3.0244E-14 -4.8425E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- H+ 1.8416E-09 1.3880E-15 -1.5074E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 2.9218E-08 -2.9974E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 1.8704E-39 -4.6765E-08 | Normal Calc + --- O2 8.9465E-69 4.6167E-74 -5.1603E-06 | Normal Calc + --- Cl- 2.1230E-01 -2.1378E-08 3.6514E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 4.1115E-14 -6.5830E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09-1.1474E-15 | Line Search reduced step size from -1.14742e-15 to -1.14742e-15 - --- H2O 1 9.7179E-02 9.7179E-02 1.1328E-08 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 1.3880E-15 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 2.9218E-08 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9367E-69 8.9367E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-9.1541E-08 | Line Search reduced step size from -9.1541e-08 to -9.1541e-08 - --- H2 1 1.8737E-07 1.8737E-07 3.0244E-14 | Normal Major Calc + --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-2.1378E-08 | Line Search reduced step size from -2.13777e-08 to -2.13777e-08 + --- H2 1 1.8737E-07 1.8737E-07 4.1115E-14 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 9.1541E-08 | - --- Na+ c 2.1230E-01 2.1230E-01-9.1541E-08 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.1328E-08 | - --- OH- c 1.8416E-09 1.8416E-09-1.1474E-15 | - --- OH c 3.7473E-07 3.7473E-07 6.0488E-14 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 2.1378E-08 | + --- Na+ c 2.1230E-01 2.1230E-01-2.1378E-08 | + --- H2O(L) c 1.9028E+00 1.9028E+00-2.9218E-08 | + --- OH- c 1.8416E-09 1.8416E-09 1.3880E-15 | + --- OH c 3.7473E-07 3.7473E-07 8.2230E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2771,8 +1875,8 @@ 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 = -1.44447e-13 - --- subroutine FORCE: End Slope = -3.95232e-15 + --- subroutine FORCE: Beginning Slope = -1.65639e-14 + --- subroutine FORCE: End Slope = -2.38067e-15 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2781,16 +1885,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747344E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 + --- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 1.246100E-06 -1.123135E-06 - --- H2O 1 9.717865E-02 9.717866E-02 -1.240033E+02 -1.240033E+02 -1.162111E-07 -1.744504E-07 - --- NaCl 0 3.999600E-32 3.999600E-32 -1.745168E+02 -1.745168E+02 -9.995522E-06 -9.998287E-06 - --- O2 0 8.936690E-69 8.936690E-69 -1.827722E+02 -1.827722E+02 -1.107063E-03 -1.107357E-03 - --- Cl- 1 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 1.563565E-06 2.158768E-08 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -4.842496E-07 -3.523782E-07 - --- Norms of Delta G(): 4.519759E-04 4.520952E-04 + --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.507395E-06 -1.970826E-07 + --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -2.997442E-07 -4.073974E-08 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.676497E-08 -5.389626E-08 + --- O2 0 8.946542E-69 8.946542E-69 -1.827711E+02 -1.827711E+02 -5.160322E-06 -5.947611E-06 + --- Cl- 1 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 3.651417E-07 5.568121E-08 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -6.583027E-07 -9.044825E-08 + --- Norms of Delta G(): 2.219605E-06 2.429978E-06 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2799,40 +1903,38 @@ 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: 33 + --- Increment counter increased, step is accepted: 19 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: H+ failed - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents ============================================================================================================== - Iteration = 33, Iterations since last evaluation of optimal basis = 31 (all species) + Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species) ---------------------------------------------------------------------------------- --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.0342E-15 -1.1231E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 1.7005E-08 -1.7445E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 3.9989E-37 -9.9983E-06 | Normal Calc - --- O2 8.9367E-69 9.8961E-72 -1.1074E-03 | Normal Calc - --- Cl- 2.1230E-01 -1.2639E-09 2.1588E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 2.2008E-14 -3.5238E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- H+ 1.8416E-09 1.8148E-16 -1.9708E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 3.9712E-09 -4.0740E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.1557E-39 -5.3896E-08 | Normal Calc + --- O2 8.9465E-69 5.3211E-74 -5.9476E-06 | Normal Calc + --- Cl- 2.1230E-01 -3.2599E-09 5.5681E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 5.6490E-15 -9.0448E-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 - Full Calculation: + --- 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 1.0342E-15 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 1.7005E-08 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 3.9989E-37 | minor species alternative calc - --- O2 0 8.9367E-69 8.9466E-69 9.9016E-72 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01-1.2639E-09 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 2.2008E-14 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 1.8148E-16 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 3.9712E-09 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-3.2599E-09 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 5.6490E-15 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.2639E-09 | - --- Na+ c 2.1230E-01 2.1230E-01-1.2639E-09 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.7005E-08 | - --- OH- c 1.8416E-09 1.8416E-09 1.0342E-15 | - --- OH c 3.7473E-07 3.7473E-07 4.4016E-14 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 3.2599E-09 | + --- Na+ c 2.1230E-01 2.1230E-01-3.2599E-09 | + --- H2O(L) c 1.9028E+00 1.9028E+00-3.9712E-09 | + --- OH- c 1.8416E-09 1.8416E-09 1.8148E-16 | + --- OH c 3.7473E-07 3.7473E-07 1.1298E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2840,26 +1942,153 @@ 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 = -2.99379e-15 - --- subroutine FORCE: End Slope = -8.19159e-17 + --- subroutine FORCE: Beginning Slope = -3.43302e-16 + --- subroutine FORCE: End Slope = -4.93417e-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 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -1.970826E-07 -3.124197E-08 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.073974E-08 -6.212474E-09 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.389626E-08 -5.486550E-08 + --- O2 0 8.946542E-69 8.946542E-69 -1.827711E+02 -1.827711E+02 -5.947611E-06 -6.054564E-06 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 5.568121E-08 7.567920E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -9.044825E-08 -1.364396E-08 + --- Norms of Delta G(): 2.429978E-06 2.471909E-06 + --- 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: 20 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: H+ failed + +============================================================================================================== + Iteration = 20, Iterations since last evaluation of optimal basis = 18 (only major species) + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.8416E-09 2.8768E-17 -3.1242E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 6.0557E-10 -6.2125E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.1944E-39 -5.4865E-08 | Normal Calc + --- O2 8.9465E-69 5.4167E-74 -6.0546E-06 | Normal Calc + --- Cl- 2.1230E-01 -4.4307E-10 7.5679E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 8.5214E-16 -1.3644E-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 2.8768E-17 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 6.0557E-10 | Line Search reduced step size from 6.05571e-10 to 6.05569e-10 + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-4.4307E-10 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 8.5214E-16 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 4.4307E-10 | + --- Na+ c 2.1230E-01 2.1230E-01-4.4307E-10 | + --- H2O(L) c 1.9028E+00 1.9028E+00-6.0557E-10 | + --- OH- c 1.8416E-09 1.8416E-09 2.8768E-17 | + --- OH c 3.7473E-07 3.7473E-07 1.7043E-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 = -7.11524e-18 + --- subroutine FORCE: End Slope = -1.02266e-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 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.124197E-08 -4.084725E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -6.212474E-09 -8.443806E-10 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.486550E-08 -5.501332E-08 + --- O2 0 8.946542E-69 8.946542E-69 -1.827711E+02 -1.827711E+02 -6.054564E-06 -6.070882E-06 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 7.567920E-09 1.154049E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.364396E-08 -1.874611E-09 + --- Norms of Delta G(): 2.471909E-06 2.478530E-06 + --- 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: 21 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents + --- Equilibrium check for minor species: O2 failed + +============================================================================================================== + Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.8416E-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 2.2003E-39 | minor species alternative calc + --- O2 0 8.9465E-69 8.9466E-69 5.4314E-74 | minor species alternative calc + --- Cl- 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7877E+00 4.7877E+00-2.2003E-39 | + --- Na+ c 2.1230E-01 2.1230E-01 0.0000E+00 | + --- H2O(L) c 1.9028E+00 1.9028E+00 1.0863E-73 | + --- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 | + --- OH c 3.7473E-07 3.7473E-07-2.1725E-73 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -1.21048e-46 + --- subroutine FORCE: End Slope = 6.25373e-53 + --- subroutine FORCE produced no adjustments (al = 0.999999) + ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+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 -1.123135E-06 2.583658E-08 - --- H2O 1 9.717866E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -1.744504E-07 -2.408612E-09 - --- NaCl 0 3.999600E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -9.998287E-06 -4.150394E-09 - --- O2 0 8.936690E-69 8.946592E-69 -1.827722E+02 -1.827711E+02 -1.107357E-03 -4.598006E-07 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 2.158768E-08 3.240633E-08 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -3.523782E-07 -1.003704E-08 - --- Norms of Delta G(): 4.520952E-04 1.885285E-07 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.084725E-09 -4.084725E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -8.443806E-10 -8.443806E-10 + --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -5.501332E-08 2.842171E-14 + --- O2 0 8.946542E-69 8.946596E-69 -1.827711E+02 -1.827711E+02 -6.070882E-06 0.000000E+00 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 1.154049E-09 1.154049E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.874611E-09 -1.874611E-09 + --- Norms of Delta G(): 2.478530E-06 1.925442E-09 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2868,155 +2097,18 @@ 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: 34 + --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 34, Iterations since last evaluation of optimal basis = 32 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -2.3791E-17 2.5837E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 2.3478E-10 -2.4086E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 1.6600E-40 -4.1504E-09 | Normal Calc - --- O2 8.9466E-69 4.1136E-75 -4.5980E-07 | Normal Calc - --- Cl- 2.1230E-01 -1.8973E-09 3.2406E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 6.2687E-16 -1.0037E-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-09-2.3791E-17 | Line Search reduced step size from -2.37906e-17 to -2.37906e-17 - --- H2O 1 9.7179E-02 9.7179E-02 2.3478E-10 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9466E-69 8.9466E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-1.8973E-09 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 6.2687E-16 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.8973E-09 | - --- Na+ c 2.1230E-01 2.1230E-01-1.8973E-09 | - --- H2O(L) c 1.9028E+00 1.9028E+00-2.3478E-10 | - --- OH- c 1.8416E-09 1.8416E-09-2.3791E-17 | - --- OH c 3.7473E-07 3.7473E-07 1.2537E-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 = -6.20491e-17 - --- subroutine FORCE: End Slope = -1.69779e-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 - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 2.583658E-08 -2.327801E-08 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -2.408612E-09 -3.615639E-09 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.150394E-09 -4.207692E-09 - --- O2 0 8.946592E-69 8.946592E-69 -1.827711E+02 -1.827711E+02 -4.598006E-07 -4.658799E-07 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 3.240633E-08 4.474288E-10 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.003704E-08 -7.303356E-09 - --- Norms of Delta G(): 1.885285E-07 1.904688E-07 - --- 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: 35 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 35, Iterations since last evaluation of optimal basis = 33 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 2.1435E-17 -2.3278E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 3.5244E-10 -3.6156E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 1.6829E-40 -4.2077E-09 | Normal Calc - --- O2 8.9466E-69 4.1680E-75 -4.6588E-07 | Normal Calc - --- Cl- 2.1230E-01 -2.6195E-11 4.4743E-10 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 4.5614E-16 -7.3034E-09 | 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 2.1435E-17 | Line Search reduced step size from 2.14347e-17 to 2.14346e-17 - --- H2O 1 9.7179E-02 9.7179E-02 3.5244E-10 | Normal Major Calc - --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9466E-69 8.9466E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-2.6195E-11 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 4.5614E-16 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 2.6195E-11 | - --- Na+ c 2.1230E-01 2.1230E-01-2.6195E-11 | - --- H2O(L) c 1.9028E+00 1.9028E+00-3.5244E-10 | - --- OH- c 1.8416E-09 1.8416E-09 2.1435E-17 | - --- OH c 3.7473E-07 3.7473E-07 9.1227E-16 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.28602e-18 - --- subroutine FORCE: End Slope = -3.51892e-20 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.327801E-08 5.354792E-10 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.615639E-09 -4.992273E-11 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.207692E-09 -4.293724E-09 - --- O2 0 8.946592E-69 8.946592E-69 -1.827711E+02 -1.827711E+02 -4.658799E-07 -4.754097E-07 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 4.474288E-10 6.716618E-10 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -7.303356E-09 -2.080185E-10 - --- Norms of Delta G(): 1.904688E-07 1.940935E-07 - --- 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: 36 - --- Normal element abundance check - passed - --- Check for an optimum basis passed --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents --- Equilibrium check for minor species: CONVERGENCE achieved --- Subroutine vcs_deltag called for all noncomponents --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents --- Equilibrium check for minor species: CONVERGENCE achieved --- Check the Full Element Abundances: passed --- Start rechecking deleted species in multispec phases + --- Subroutine vcs_dfe called for all species @@ -3045,8 +2137,8 @@ VCS CALCULATION METHOD H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum - NaCl 3.9996395E-32 9.7619344E-33 -1.7452E+02 KMolNum - O2 8.9465917E-69 2.1835978E-69 -1.8277E+02 KMolNum + NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum + O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -3055,12 +2147,12 @@ VCS CALCULATION METHOD | Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | | NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.35e-10 | - 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.99e-11 | - 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.29e-09 | - 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.75e-07 | - 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.72e-10 | - 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.08e-10 | + 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.08e-09 | + 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -8.44e-10 | + 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 2.84e-14 | + 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | 0 | + 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 1.15e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.87e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -3071,9 +2163,9 @@ 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 | -2.73006234953E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434127E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676804E+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 | -8.35533676798E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -3112,19 +2204,19 @@ Chemical Potentials of the Species: (dimensionless) H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465917E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 36 NA + vcs_TP: 22 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 36 NA + vcs_TP: 1 22 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 c7d1de168..5a282d55e 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -201,8 +201,8 @@ VCS CALCULATION METHOD H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum - NaCl 3.9996395E-32 9.7619344E-33 -1.7452E+02 KMolNum - O2 8.9465917E-69 2.1835978E-69 -1.8277E+02 KMolNum + NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum + O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -211,12 +211,12 @@ VCS CALCULATION METHOD | Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | | NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.35e-10 | - 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.99e-11 | - 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.29e-09 | - 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.75e-07 | - 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.72e-10 | - 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.08e-10 | + 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.08e-09 | + 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -8.44e-10 | + 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 2.84e-14 | + 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | 0 | + 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 1.15e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.87e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -227,9 +227,9 @@ 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 | -2.73006234953E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434127E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676804E+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 | -8.35533676798E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -268,19 +268,19 @@ Chemical Potentials of the Species: (dimensionless) H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465917E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 36 NA + vcs_TP: 22 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 36 NA + vcs_TP: 1 22 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 3452d3ae7..8ac81b750 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 = 36 +Number VCS iterations = 22 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