From 59481c2808d238fa9dadd4f7369a82930dbeeebb Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Wed, 18 Jun 2008 22:23:25 +0000 Subject: [PATCH] Rebaselined. --- .../VCSnonideal/NaCl_equil/good_dout.txt | 1602 +++++++---------- .../VCSnonideal/NaCl_equil/good_out.txt | 63 +- .../NaCl_equil/vcs_equilibrate_blessed.csv | 2 +- 3 files changed, 712 insertions(+), 955 deletions(-) diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 68aea4a46..4dddfbbfb 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -661,10 +661,10 @@ VCS CALCULATION METHOD --- 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 + --- NaCl(S) 1 5.0000E-02 4.9996E+00 4.9496E+00 | Normal Major Calc --- H2 1 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00 - --- Na+ c 4.9496E+00 2.4748E+00-2.4748E+00 | - --- Cl- c 4.9496E+00 2.4748E+00-2.4748E+00 | + --- Na+ c 4.9496E+00 0.0000E+00-4.9496E+00 | + --- Cl- c 4.9496E+00 0.0000E+00-4.9496E+00 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9880E+00 1.9988E+00 1.0831E-02 | --- OH- c 1.2035E-02 1.2035E-03-1.0831E-02 | @@ -672,38 +672,64 @@ VCS CALCULATION METHOD --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop + --- Reduction in step size due to component Na+ going negative = 9.900E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.1714270977885E+03 - --- subroutine FORCE: Beginning Slope = -177.309 - --- subroutine FORCE: End Slope = -100.647 - --- subroutine FORCE produced no adjustments, s2 < 0 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2124268011438E+03 + --- subroutine FORCE: Beginning Slope = -349.815 + --- subroutine FORCE: End Slope = 18.7329 + --- subroutine FORCE produced a damping factor = 0.949171 + --- subroutine FORCE adjusted the mole numbers, AL = 0.949 + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- subroutine FORCE: Adj End Slope = -6.16669 + ----------------------------------------------------- + --- FORCER SUBROUTINE changed the solution: + --- SPECIES Status INIT MOLES TENT_MOLES FINAL KMOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT + --- Na+ 4.949600E+00 4.949600E-02 2.985626E-01 + --- Cl- 4.949600E+00 4.949600E-02 2.985626E-01 + --- N2 4.000000E+00 4.000000E+00 4.000000E+00 + --- H2O(L) 1.987965E+00 1.998688E+00 1.998143E+00 + --- OH- 1.203483E-02 1.311797E-03 1.856836E-03 + --- OH 3.720999E-15 4.055889E-16 5.741074E-16 + --- CO2 0.000000E+00 0.000000E+00 0.000000E+00 + --- H+ 1 1.203483E-02 1.311797E-03 1.856836E-03 1.171404E+02 2.505040E+01 2.848203E+01 + --- H2O 0 2.256173E-30 2.256173E-30 2.256173E-30 9.533195E+00 -6.614788E+01 -6.575075E+01 + --- NaCl 0 4.000000E-04 4.000000E-04 4.000000E-04 -6.636575E+00 6.837415E+01 6.330022E+01 + --- O2 0 5.819043E-32 5.819043E-32 5.819043E-32 7.520803E+00 1.677486E+02 1.655644E+02 + --- NaCl(S) 1 5.000000E-02 4.950104E+00 4.701037E+00 -7.113295E+01 3.877769E+00 -1.196154E+00 + --- H2 1 1.860500E-15 2.027945E-16 2.870537E-16 9.567244E+01 -6.233892E+01 -6.050224E+01 + Norms of Delta G(): 6.846711E+01 8.186863E+01 + Total kmoles of gas = 1.1911235E+01 + Total kmoles of liquid = 4.0004000E+00 + Total New Dimensionless Gibbs Free Energy = -1.2126519632201E+03 + ----------------------------------------------------- ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- Na+ 4.949600E+00 2.474800E+00 -6.651394E+01 -8.195274E+01 - --- Cl- 4.949600E+00 2.474800E+00 -3.686990E+01 -5.219880E+01 + --- Na+ 4.949600E+00 2.985626E-01 -6.651394E+01 -1.015409E+02 + --- Cl- 4.949600E+00 2.985626E-01 -3.686990E+01 -7.177977E+01 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 - --- H2O(L) 1.987965E+00 1.998797E+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 + --- H2O(L) 1.987965E+00 1.998143E+00 -1.994452E+02 -1.241613E+02 + --- OH- 1.203483E-02 1.856836E-03 -9.656442E+01 -9.501463E+01 + --- OH 3.720999E-15 5.741074E-16 -1.260982E+02 -1.279672E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 - --- H+ 1 1.203483E-02 1.203483E-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 + --- H+ 1 1.203483E-02 1.856836E-03 1.425959E+01 -6.646137E-01 1.171404E+02 2.848203E+01 + --- H2O 0 2.256173E-30 2.256173E-30 -1.899120E+02 -1.899120E+02 9.533195E+00 -6.575075E+01 + --- NaCl 0 4.000000E-04 4.000000E-04 -1.100204E+02 -1.100204E+02 -6.636575E+00 6.330022E+01 + --- O2 0 5.819043E-32 5.819043E-32 -9.798165E+01 -9.798165E+01 7.520803E+00 1.655644E+02 + --- NaCl(S) 1 5.000000E-02 4.701037E+00 -1.745168E+02 -1.745168E+02 -7.113295E+01 -1.196154E+00 + --- H2 1 1.860500E-15 2.870537E-16 -5.102155E+01 -5.289048E+01 9.567244E+01 -6.050224E+01 + --- Norms of Delta G(): 6.846711E+01 8.186863E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 6.9508035E+00 + --- NaCl_electrolyte = 2.5989820E+00 --- air = 4.0004000E+00 - --- NaCl(S) = 2.5248000E+00 + --- NaCl(S) = 4.7010374E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.1714270977885E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2126519632201E+03 --- Increment counter increased, step is accepted: 2 --- Normal element abundance check - passed --- Get a new basis because NaCl(S) is better than comp Na+ and share nonzero stoic: -1.0 @@ -727,27 +753,27 @@ VCS CALCULATION METHOD --- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0 --- H2 | 0 2 0 0 0 0 0 0 0 0 0 - --- N2 ( 4) replaces Na+ ( 2.5) as component 0 - --- NaCl(S) ( 2.5) replaces Cl- ( 2.5) as component 1 - --- Na+ ( 2.5) remains as component 2 - --- H2O(L) ( 2) remains as component 3 - --- OH- ( 0.0012) remains as component 4 - --- OH ( 3.7e-16) remains as component 5 + --- NaCl(S) ( 4.7) replaces Na+ ( 0.3) as component 0 + --- N2 ( 4) replaces Cl- ( 0.3) as component 1 + --- H2O(L) ( 2) replaces Cl- ( 0.3) as component 2 + --- Cl- ( 0.3) remains as component 3 + --- OH- ( 0.0019) remains as component 4 + --- OH ( 5.7e-16) remains as component 5 --- 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 2.47 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-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 + --- Components Moles: 4.7 4 2 0.299 0.00186 5.74e-16 0 + --- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2 + --- 7 H+ | 0.00186| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00 + --- 8 H2O | 2.26e-30| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00 + --- 9 NaCl | 0.0004| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 + --- 10 O2 | 5.82e-32| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00 + --- 11 Na+ | 0.299| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00 + --- 12 H2 | 2.87e-16| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00 ----------------------------------------------------------------------------- --- MAJOR-MINOR decision is reavaluated: All species are minor except for: --- Major Species : H+ - --- Major Species : Cl- + --- Major Species : Na+ --- Major Species : H2 --- --- Element Abundance check passed @@ -761,62 +787,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8568E-03 -1.8568E-03 2.8482E+01 | Delta damped from -0.0263426 to -0.00185684 due to component 4 ( OH-) going neg + --- H2O 2.2562E-30 1.4835E-28 -6.5751E+01 | Normal Calc --- NaCl 4.0000E-04 0.0000E+00 6.4496E+01 | Skipped: IC = 0 and DG >0: 6.450E+01 - --- O2 5.8190E-32 0.0000E+00 1.0895E+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 + --- O2 5.8190E-32 0.0000E+00 1.6556E+02 | Skipped: IC = 0 and DG >0: 1.656E+02 + --- Na+ 2.9856E-01 -7.9584E-02 1.1962E+00 | Normal calc: diag adjusted from 5.1597 to 15.0301 due to act coeff + --- H2 2.8705E-16 5.7891E-15 -6.0502E+01 | Normal Calc ---------------------------------------------------------------------------------- --- 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-30 1.7347E-14 1.7347E-14 | minor species alternative calc + --- H+ 1 1.8568E-03 1.8568E-04-1.6712E-03 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-30 4.0004E-04 4.0004E-04 | minor species alternative calc --- NaCl 0 4.0000E-04 4.0000E-14-4.0000E-04 | minor species alternative calc --- O2 0 5.8190E-32 5.8190E-42-5.8190E-32 | minor species alternative calc - --- 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 + --- Na+ 1 2.9856E-01 2.1898E-01-7.9584E-02 | Normal Major Calc + --- H2 1 2.8705E-16 6.0762E-15 5.7891E-15 | Normal Major Calc + --- NaCl(S) c 4.7010E+00 4.7810E+00 7.9984E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+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 8.0110E-16 4.2900E-16 | + --- H2O(L) c 1.9981E+00 1.9994E+00 1.2711E-03 | + --- Cl- c 2.9856E-01 2.1898E-01-7.9584E-02 | + --- OH- c 1.8568E-03 1.8568E-04-1.6712E-03 | + --- OH c 5.7411E-16 1.2152E-14 1.1578E-14 | --- 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 = -1.1714270977885E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2106126373154E+03 - --- subroutine FORCE: Beginning Slope = -69.1622 - --- subroutine FORCE: End Slope = -13.5717 + --- Total Old Dimensionless Gibbs Free Energy = -1.2126519632201E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127698981255E+03 + --- subroutine FORCE: Beginning Slope = -0.194894 + --- subroutine FORCE: End Slope = -0.0518668 --- 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 -2.304532E+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 + --- NaCl(S) 4.701037E+00 4.781021E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- H2O(L) 1.998143E+00 1.999414E+00 -1.241613E+02 -1.239963E+02 + --- Cl- 2.985626E-01 2.189785E-01 -7.177977E+01 -7.240997E+01 + --- OH- 1.856836E-03 1.856836E-04 -9.501463E+01 -9.735970E+01 + --- OH 5.741074E-16 1.215237E-14 -1.279672E+02 -1.249147E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 1.856836E-03 1.856836E-04 -6.646137E-01 -3.742466E+00 2.848203E+01 2.289408E+01 + --- H2O 0 2.256173E-30 4.000400E-04 -1.899120E+02 -1.294721E+02 -6.575075E+01 -5.475837E+00 + --- NaCl 0 4.000000E-04 4.000001E-14 -1.100204E+02 -1.330463E+02 6.449638E+01 4.147053E+01 + --- O2 0 5.819043E-32 5.819045E-42 -9.798165E+01 -1.210075E+02 1.655644E+02 1.306588E+02 + --- Na+ 1 2.985626E-01 2.189785E-01 -1.015409E+02 -1.021718E+02 1.196154E+00 -6.498080E-02 + --- H2 1 2.870537E-16 6.076184E-15 -5.289048E+01 -4.983802E+01 -6.050224E+01 -5.167490E+01 + --- Norms of Delta G(): 8.202408E+01 6.057494E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 3.5279012E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.2361096E+00 + --- NaCl_electrolyte = 2.4377426E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 4.7810215E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.1714270977885E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2106126373154E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2126519632201E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127698981255E+03 --- Increment counter increased, step is accepted: 3 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -829,62 +855,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8568E-04 -1.8568E-04 2.2894E+01 | Delta damped from -0.0021253 to -0.000185684 due to component 4 ( OH-) going neg + --- H2O 4.0004E-04 2.1906E-03 -5.4758E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff --- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01 - --- O2 5.8190E-42 0.0000E+00 1.3764E+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 + --- O2 5.8190E-42 0.0000E+00 1.3066E+02 | Skipped: IC = 0 and DG >0: 1.307E+02 + --- Na+ 2.1898E-01 3.9724E-03 -6.4981E-02 | Normal calc: diag adjusted from 7.49245 to 16.3579 due to act coeff + --- H2 6.0762E-15 1.0466E-13 -5.1675E+01 | Normal calc: diag adjusted from 4.93731e+14 to 4.93731e+14 due to act coeff ---------------------------------------------------------------------------------- --- 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 1.7347E-14 1.7347E-14 0.0000E+00 | minor species not considered + --- H+ 1 1.8568E-04 1.8568E-05-1.6712E-04 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered --- NaCl 0 4.0000E-14 4.0000E-14 0.0000E+00 | minor species not considered --- O2 0 5.8190E-42 5.8190E-42 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.1898E-01 2.2295E-01 3.9724E-03 | Normal Major Calc + --- H2 1 6.0762E-15 1.1074E-13 1.0466E-13 | Normal Major Calc + --- NaCl(S) c 4.7810E+00 4.7770E+00-3.9724E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 8.0110E-16 1.5738E-14 1.4937E-14 | + --- H2O(L) c 1.9994E+00 1.9996E+00 1.6712E-04 | + --- Cl- c 2.1898E-01 2.2295E-01 3.9724E-03 | + --- OH- c 1.8568E-04 1.8568E-05-1.6712E-04 | + --- OH c 1.2152E-14 2.2148E-13 2.0932E-13 | --- 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 = -1.2106126373154E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127707282422E+03 - --- subroutine FORCE: Beginning Slope = -4.2209 - --- subroutine FORCE: End Slope = -0.0635798 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127698981255E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127736125993E+03 + --- subroutine FORCE: Beginning Slope = -0.00408408 + --- subroutine FORCE: End Slope = -0.00307298 --- 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) 4.236110E+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 8.605827E-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 + --- NaCl(S) 4.781021E+00 4.777049E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- H2O(L) 1.999414E+00 1.999581E+00 -1.239963E+02 -1.240030E+02 + --- Cl- 2.189785E-01 2.229509E-01 -7.240997E+01 -7.237856E+01 + --- OH- 1.856836E-04 1.856836E-05 -9.735970E+01 -9.966051E+01 + --- OH 1.215237E-14 2.214765E-13 -1.249147E+02 -1.220119E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 1.856836E-04 1.856836E-05 -3.742466E+00 -6.006354E+00 2.289408E+01 1.833616E+01 + --- H2O 0 4.000400E-04 4.000400E-04 -1.294721E+02 -1.294721E+02 -5.475837E+00 -5.469064E+00 + --- NaCl 0 4.000001E-14 4.000001E-14 -1.330463E+02 -1.330463E+02 4.147053E+01 4.147053E+01 + --- O2 0 5.819045E-42 5.819045E-42 -1.210075E+02 -1.210075E+02 1.306588E+02 1.190340E+02 + --- Na+ 1 2.189785E-01 2.229509E-01 -1.021718E+02 -1.021404E+02 -6.498080E-02 -2.197244E-03 + --- H2 1 6.076184E-15 1.107383E-13 -4.983802E+01 -4.693523E+01 -5.167490E+01 -4.295298E+01 + --- Norms of Delta G(): 6.057494E+01 5.492418E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4605826E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.7697147E+00 + --- NaCl_electrolyte = 2.4455204E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 4.7770491E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2106126373154E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127707282422E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127698981255E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127736125993E+03 --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -896,62 +922,62 @@ 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 -0.00010564 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 + --- H+ 1.8568E-05 -1.8568E-05 1.8336E+01 | Delta damped from -0.000170234 to -1.85684e-05 due to component 4 ( OH-) going neg + --- H2O 4.0004E-04 2.1879E-03 -5.4691E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff --- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01 - --- O2 5.8190E-42 0.0000E+00 1.2958E+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 + --- O2 5.8190E-42 0.0000E+00 1.1903E+02 | Skipped: IC = 0 and DG >0: 1.190E+02 + --- Na+ 2.2295E-01 1.3515E-04 -2.1972E-03 | Normal calc: diag adjusted from 7.33494 to 16.2576 due to act coeff + --- H2 1.1074E-13 1.5855E-12 -4.2953E+01 | Normal calc: diag adjusted from 2.70909e+13 to 2.70909e+13 due to act coeff ---------------------------------------------------------------------------------- --- 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 1.7347E-14 1.7347E-14 0.0000E+00 | minor species not considered + --- H+ 1 1.8568E-05 1.8568E-06-1.6712E-05 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered --- NaCl 0 4.0000E-14 4.0000E-14 0.0000E+00 | minor species not considered --- O2 0 5.8190E-42 5.8190E-42 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.2295E-01 2.2309E-01 1.3515E-04 | Normal Major Calc + --- H2 1 1.1074E-13 1.6963E-12 1.5855E-12 | Normal Major Calc + --- NaCl(S) c 4.7770E+00 4.7769E+00-1.3515E-04 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 1.5738E-14 2.8254E-13 2.6680E-13 | + --- H2O(L) c 1.9996E+00 1.9996E+00 1.6712E-05 | + --- Cl- c 2.2295E-01 2.2309E-01 1.3515E-04 | + --- OH- c 1.8568E-05 1.8568E-06-1.6712E-05 | + --- OH c 2.2148E-13 3.3925E-12 3.1710E-12 | --- 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 = -1.2127707282422E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713152646E+03 - --- subroutine FORCE: Beginning Slope = -0.00101655 - --- subroutine FORCE: End Slope = -0.00013844 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127736125993E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127738943279E+03 + --- subroutine FORCE: Beginning Slope = -0.000306722 + --- subroutine FORCE: End Slope = -0.00022952 --- 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) 4.769715E+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 1.573777E-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 -6.369306E+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 + --- NaCl(S) 4.777049E+00 4.776914E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01 + --- H2O(L) 1.999581E+00 1.999598E+00 -1.240030E+02 -1.240032E+02 + --- Cl- 2.229509E-01 2.230861E-01 -7.237856E+01 -7.237756E+01 + --- OH- 1.856836E-05 1.856836E-06 -9.966051E+01 -1.019630E+02 + --- OH 2.214765E-13 3.392502E-12 -1.220119E+02 -1.192829E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02 + --- H+ 1 1.856836E-05 1.856836E-06 -6.006354E+00 -8.307619E+00 1.833616E+01 1.373258E+01 + --- H2O 0 4.000400E-04 4.000400E-04 -1.294721E+02 -1.294721E+02 -5.469064E+00 -5.468858E+00 + --- NaCl 0 4.000001E-14 4.000001E-14 -1.330463E+02 -1.330463E+02 4.147053E+01 4.147053E+01 + --- O2 0 5.819045E-42 5.819045E-42 -1.210075E+02 -1.210075E+02 1.190340E+02 1.081176E+02 + --- Na+ 1 2.229509E-01 2.230861E-01 -1.021404E+02 -1.021394E+02 -2.197244E-03 -2.001684E-04 + --- H2 1 1.107383E-13 1.696251E-12 -4.693523E+01 -4.420622E+01 -4.295298E+01 -3.476554E+01 + --- Norms of Delta G(): 5.492418E+01 4.972651E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462727E+00 - --- air = 4.0000000E+00 - --- NaCl(S) = 4.7768643E+00 + --- NaCl_electrolyte = 2.4457740E+00 + --- air = 4.0004000E+00 + --- NaCl(S) = 4.7769139E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127707282422E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713152646E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127736125993E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127738943279E+03 --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -965,66 +991,67 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- 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 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 + --- H+ 1.8568E-06 -1.8568E-06 1.3733E+01 | Delta damped from -1.27496e-05 to -1.85684e-06 due to component 4 ( OH-) going neg + --- H2O 4.0004E-04 2.1878E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff --- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01 - --- O2 5.8190E-42 0.0000E+00 1.1806E+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 + --- O2 5.8190E-42 0.0000E+00 1.0812E+02 | Skipped: IC = 0 and DG >0: 1.081E+02 + --- Na+ 2.2309E-01 1.2315E-05 -2.0017E-04 | Normal calc: diag adjusted from 7.32967 to 16.2542 due to act coeff + --- H2 1.6963E-12 1.9657E-11 -3.4766E+01 | Normal calc: diag adjusted from 1.76861e+12 to 1.76861e+12 due to act coeff ---------------------------------------------------------------------------------- --- 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 1.7347E-14 4.0000E-04 4.0000E-04 | minor species alternative calc + --- H+ 1 1.8568E-06 1.8568E-07-1.6712E-06 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 4.0004E-04 4.0004E-02 3.9604E-02 | minor species alternative calc --- NaCl 0 4.0000E-14 4.0000E-24-4.0000E-14 | minor species alternative calc --- O2 0 5.8190E-42 5.8190E-52-5.8190E-42 | minor species alternative calc - --- 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 + --- Na+ 1 2.2309E-01 2.2310E-01 1.2315E-05 | Normal Major Calc + --- H2 1 1.6963E-12 2.1353E-11 1.9657E-11 | Normal Major Calc + --- NaCl(S) c 4.7769E+00 4.7769E+00-1.2315E-05 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 2.8254E-13 4.2590E-12 3.9764E-12 | + --- H2O(L) c 1.9996E+00 1.9600E+00-3.9602E-02 | + --- Cl- c 2.2309E-01 2.2310E-01 1.2315E-05 | + --- OH- c 1.8568E-06 1.8568E-07-1.6712E-06 | + --- OH c 3.3925E-12 4.2707E-11 3.9314E-11 | --- 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 = -1.2127739151271E+03 - --- subroutine FORCE: Beginning Slope = -0.011746 - --- subroutine FORCE: End Slope = -0.00219649 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127738943279E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128459151035E+03 + --- subroutine FORCE: Beginning Slope = -0.216611 + --- subroutine FORCE: End Slope = -0.0342834 --- 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 -2.304532E+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 -1.021390E+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 + --- NaCl(S) 4.776914E+00 4.776902E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305518E+01 + --- H2O(L) 1.999598E+00 1.959996E+00 -1.240032E+02 -1.240115E+02 + --- Cl- 2.230861E-01 2.230984E-01 -7.237756E+01 -7.234096E+01 + --- OH- 1.856836E-06 1.856836E-07 -1.019630E+02 -1.042436E+02 + --- OH 3.392502E-12 4.270656E-11 -1.192829E+02 -1.167600E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02 + --- H+ 1 1.856836E-06 1.856836E-07 -8.307619E+00 -1.054623E+01 1.373258E+01 9.221604E+00 + --- H2O 0 4.000400E-04 4.000400E-02 -1.294721E+02 -1.248768E+02 -5.468858E+00 -8.652905E-01 + --- NaCl 0 4.000001E-14 4.000004E-24 -1.330463E+02 -1.560820E+02 4.147053E+01 1.843483E+01 + --- O2 0 5.819045E-42 5.819042E-52 -1.210075E+02 -1.440432E+02 1.081176E+02 7.497368E+01 + --- Na+ 1 2.230861E-01 2.230984E-01 -1.021394E+02 -1.021028E+02 -2.001684E-04 7.301010E-02 + --- H2 1 1.696251E-12 2.135328E-11 -4.420622E+01 -4.168329E+01 -3.476554E+01 -2.718025E+01 + --- Norms of Delta G(): 4.972651E+01 3.362899E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4458872E+00 - --- air = 4.0004000E+00 - --- NaCl(S) = 4.7768565E+00 + --- NaCl_electrolyte = 2.4061930E+00 + --- air = 4.0400040E+00 + --- NaCl(S) = 4.7769016E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713152646E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127739151271E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127738943279E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128459151035E+03 --- Increment counter increased, step is accepted: 6 --- 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 ============================================================================================================== @@ -1033,62 +1060,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8568E-07 -1.8568E-07 9.2216E+00 | Delta damped from -8.5615e-07 to -1.85684e-07 due to component 4 ( OH-) going neg + --- H2O 4.0004E-02 3.4662E-02 -8.6529E-01 | Normal calc: diag adjusted from 24.8446 to 24.9634 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8435E+01 | Skipped: IC = 0 and DG >0: 1.843E+01 + --- O2 5.8190E-52 0.0000E+00 7.4974E+01 | Skipped: IC = 0 and DG >0: 7.497E+01 + --- Na+ 2.2310E-01 -4.4319E-03 7.3010E-02 | Normal calc: diag adjusted from 7.30228 to 16.4739 due to act coeff + --- H2 2.1353E-11 1.9346E-10 -2.7180E+01 | Normal calc: diag adjusted from 1.40494e+11 to 1.40494e+11 due to act coeff ---------------------------------------------------------------------------------- --- 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 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered + --- H+ 1 1.8568E-07 1.8568E-08-1.6712E-07 | initial nonpos kmoles= 0.000E+00 + --- H2O 1 4.0004E-02 7.4666E-02 3.4662E-02 | Normal Major Calc --- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered --- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.2310E-01 2.1867E-01-4.4319E-03 | Normal Major Calc + --- H2 1 2.1353E-11 2.1482E-10 1.9346E-10 | Normal Major Calc + --- NaCl(S) c 4.7769E+00 4.7813E+00 4.4319E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 4.2590E-12 5.2645E-11 4.8386E-11 | + --- H2O(L) c 1.9600E+00 1.9253E+00-3.4662E-02 | + --- Cl- c 2.2310E-01 2.1867E-01-4.4319E-03 | + --- OH- c 1.8568E-07 1.8568E-08-1.6712E-07 | + --- OH c 4.2707E-11 4.2963E-10 3.8692E-10 | --- 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 = -1.2127739151271E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739158769E+03 - --- subroutine FORCE: Beginning Slope = -9.26806e-07 - --- subroutine FORCE: End Slope = -3.96482e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128459151035E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128644460760E+03 + --- subroutine FORCE: Beginning Slope = -0.0303181 + --- subroutine FORCE: End Slope = -0.00897844 --- 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 -2.304532E+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 + --- NaCl(S) 4.776902E+00 4.781333E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.305518E+01 -2.306372E+01 + --- H2O(L) 1.959996E+00 1.925334E+00 -1.240115E+02 -1.240106E+02 + --- Cl- 2.230984E-01 2.186665E-01 -7.234096E+01 -7.234504E+01 + --- OH- 1.856836E-07 1.856836E-08 -1.042436E+02 -1.065286E+02 + --- OH 4.270656E-11 4.296315E-10 -1.167600E+02 -1.144599E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082185E+02 + --- H+ 1 1.856836E-07 1.856836E-08 -1.054623E+01 -1.283589E+01 9.221604E+00 4.646055E+00 + --- H2O 1 4.000400E-02 7.466634E-02 -1.248768E+02 -1.242613E+02 -8.652905E-01 -2.507119E-01 + --- NaCl 0 4.000004E-24 4.000004E-24 -1.560820E+02 -1.560905E+02 1.843483E+01 1.842628E+01 + --- O2 0 5.819042E-52 5.819042E-52 -1.440432E+02 -1.440517E+02 7.497368E+01 6.576686E+01 + --- Na+ 1 2.230984E-01 2.186665E-01 -1.021028E+02 -1.021069E+02 7.301010E-02 6.484793E-02 + --- H2 1 2.135328E-11 2.148157E-10 -4.168329E+01 -3.938325E+01 -2.718025E+01 -2.028201E+01 + --- Norms of Delta G(): 3.362899E+01 2.914853E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4457994E+00 - --- air = 4.0004000E+00 - --- NaCl(S) = 4.7769003E+00 + --- NaCl_electrolyte = 2.3626667E+00 + --- air = 4.0746663E+00 + --- NaCl(S) = 4.7813335E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127739151271E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127739158769E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128459151035E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128644460760E+03 --- Increment counter increased, step is accepted: 7 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1100,62 +1127,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8568E-08 -1.8568E-08 4.6461E+00 | Delta damped from -4.31348e-08 to -1.85684e-08 due to component 4 ( OH-) going neg + --- H2O 7.4666E-02 1.8760E-02 -2.5071E-01 | Normal calc: diag adjusted from 13.2436 to 13.364 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8426E+01 | Skipped: IC = 0 and DG >0: 1.843E+01 + --- O2 5.8190E-52 0.0000E+00 6.5767E+01 | Skipped: IC = 0 and DG >0: 6.577E+01 + --- Na+ 2.1867E-01 -3.8640E-03 6.4848E-02 | Normal calc: diag adjusted from 7.45334 to 16.7825 due to act coeff + --- H2 2.1482E-10 1.4523E-09 -2.0282E+01 | Normal calc: diag adjusted from 1.39655e+10 to 1.39655e+10 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.2035E-08 3.4381E-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 + --- H+ 1 1.8568E-08 1.8568E-09-1.6712E-08 | initial nonpos kmoles= 0.000E+00 + --- H2O 1 7.4666E-02 9.3427E-02 1.8760E-02 | Normal Major Calc --- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered --- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.1867E-01 2.1480E-01-3.8640E-03 | Normal Major Calc + --- H2 1 2.1482E-10 1.6671E-09 1.4523E-09 | Normal Major Calc + --- NaCl(S) c 4.7813E+00 4.7852E+00 3.8640E-03 | --- 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 2.2310E-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 | + --- H2O(L) c 1.9253E+00 1.9066E+00-1.8760E-02 | + --- Cl- c 2.1867E-01 2.1480E-01-3.8640E-03 | + --- OH- c 1.8568E-08 1.8568E-09-1.6712E-08 | + --- OH c 4.2963E-10 3.3342E-09 2.9046E-09 | --- 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 = -1.2127739158769E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739159049E+03 - --- subroutine FORCE: Beginning Slope = -3.76022e-08 - --- subroutine FORCE: End Slope = -1.44626e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128644460760E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672367815E+03 + --- subroutine FORCE: Beginning Slope = -0.00495411 + --- subroutine FORCE: End Slope = -0.000783901 --- 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 -2.304532E+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 + --- NaCl(S) 4.781333E+00 4.785197E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306372E+01 -2.306831E+01 + --- H2O(L) 1.925334E+00 1.906573E+00 -1.240106E+02 -1.240072E+02 + --- Cl- 2.186665E-01 2.148025E-01 -7.234504E+01 -7.235975E+01 + --- OH- 1.856836E-08 1.856836E-09 -1.065286E+02 -1.088222E+02 + --- OH 4.296315E-10 3.334227E-09 -1.144599E+02 -1.124155E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082185E+02 -5.082231E+02 + --- H+ 1 1.856836E-08 1.856836E-09 -1.283589E+01 -1.514637E+01 4.646055E+00 3.866207E-02 + --- H2O 1 7.466634E-02 9.342663E-02 -1.242613E+02 -1.240417E+02 -2.507119E-01 -3.448590E-02 + --- NaCl 0 4.000004E-24 4.000004E-24 -1.560905E+02 -1.560951E+02 1.842628E+01 1.842169E+01 + --- O2 0 5.819042E-52 5.819042E-52 -1.440517E+02 -1.440563E+02 6.576686E+01 5.759102E+01 + --- Na+ 1 2.186665E-01 2.148025E-01 -1.021069E+02 -1.021216E+02 6.484793E-02 3.543310E-02 + --- H2 1 2.148157E-10 1.667114E-09 -3.938325E+01 -3.733878E+01 -2.028201E+01 -1.415524E+01 + --- Norms of Delta G(): 2.914853E+01 2.535238E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4457996E+00 - --- air = 4.0004000E+00 - --- NaCl(S) = 4.7769002E+00 + --- NaCl_electrolyte = 2.3361784E+00 + --- air = 4.0934266E+00 + --- NaCl(S) = 4.7851975E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127739158769E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127739159049E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128644460760E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128672367815E+03 --- Increment counter increased, step is accepted: 8 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1167,62 +1194,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8568E-09 -3.5895E-11 3.8662E-02 | Normal calc: diag adjusted from 1.0771e+09 to 1.0771e+09 due to act coeff + --- H2O 9.3427E-02 3.2305E-03 -3.4486E-02 | Normal calc: diag adjusted from 10.5557 to 10.675 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8422E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 + --- O2 5.8190E-52 0.0000E+00 5.7591E+01 | Skipped: IC = 0 and DG >0: 5.759E+01 + --- Na+ 2.1480E-01 -2.0853E-03 3.5433E-02 | Normal calc: diag adjusted from 7.59868 to 16.9922 due to act coeff + --- H2 1.6671E-09 7.8661E-09 -1.4155E+01 | Normal calc: diag adjusted from 1.79952e+09 to 1.79952e+09 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 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 + --- H+ 1 1.8568E-09 1.8209E-09-3.5895E-11 | Normal Major Calc + --- H2O 1 9.3427E-02 9.6657E-02 3.2305E-03 | Normal Major Calc --- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered --- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.1480E-01 2.1272E-01-2.0853E-03 | Normal Major Calc + --- H2 1 1.6671E-09 9.5332E-09 7.8661E-09 | Normal Major Calc + --- NaCl(S) c 4.7852E+00 4.7873E+00 2.0853E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9066E+00 1.9033E+00-3.2306E-03 | + --- Cl- c 2.1480E-01 2.1272E-01-2.0853E-03 | + --- OH- c 1.8568E-09 1.8209E-09-3.5895E-11 | + --- OH c 3.3342E-09 1.9066E-08 1.5732E-08 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159049E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127739159325E+03 - --- subroutine FORCE: Beginning Slope = -3.4981e-08 - --- subroutine FORCE: End Slope = -2.33674e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367815E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673429783E+03 + --- subroutine FORCE: Beginning Slope = -0.000185407 + --- subroutine FORCE: End Slope = -2.75549e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- 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 + --- NaCl(S) 4.785197E+00 4.787283E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306831E+01 -2.306910E+01 + --- H2O(L) 1.906573E+00 1.903343E+00 -1.240072E+02 -1.240039E+02 + --- Cl- 2.148025E-01 2.127173E-01 -7.235975E+01 -7.237442E+01 + --- OH- 1.856836E-09 1.820942E-09 -1.088222E+02 -1.088408E+02 + --- OH 3.334227E-09 1.906649E-08 -1.124155E+02 -1.106726E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082231E+02 -5.082239E+02 + --- H+ 1 1.856836E-09 1.820942E-09 -1.514637E+01 -1.518178E+01 3.866207E-02 -1.864560E-02 + --- H2O 1 9.342663E-02 9.665716E-02 -1.240417E+02 -1.240085E+02 -3.448590E-02 -4.572826E-03 + --- NaCl 0 4.000004E-24 4.000004E-24 -1.560951E+02 -1.560959E+02 1.842169E+01 1.842090E+01 + --- O2 0 5.819042E-52 5.819042E-52 -1.440563E+02 -1.440571E+02 5.759102E+01 5.062521E+01 + --- Na+ 1 2.148025E-01 2.127173E-01 -1.021216E+02 -1.021363E+02 3.543310E-02 6.096108E-03 + --- H2 1 1.667114E-09 9.533243E-09 -3.733878E+01 -3.559588E+01 -1.415524E+01 -8.933113E+00 + --- Norms of Delta G(): 2.535238E+01 2.229365E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4457996E+00 - --- air = 4.0004000E+00 - --- NaCl(S) = 4.7769002E+00 + --- NaCl_electrolyte = 2.3287773E+00 + --- air = 4.0966572E+00 + --- NaCl(S) = 4.7872827E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159049E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127739159325E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367815E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673429783E+03 --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1236,67 +1263,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8209E-09 1.6976E-11 -1.8646E-02 | Normal calc: diag adjusted from 1.09833e+09 to 1.09833e+09 due to act coeff + --- H2O 9.6657E-02 4.4332E-04 -4.5728E-03 | Normal calc: diag adjusted from 10.1977 to 10.3149 due to act coeff + --- NaCl 4.0000E-24 0.0000E+00 1.8421E+01 | Skipped: IC = 0 and DG >0: 1.842E+01 + --- O2 5.8190E-52 0.0000E+00 5.0625E+01 | Skipped: IC = 0 and DG >0: 5.063E+01 + --- Na+ 2.1272E-01 -3.5720E-04 6.0961E-03 | Normal calc: diag adjusted from 7.68451 to 17.0663 due to act coeff + --- H2 9.5332E-09 2.8387E-08 -8.9331E+00 | Normal calc: diag adjusted from 3.14688e+08 to 3.14688e+08 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- 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 + --- H+ 1 1.8209E-09 1.8379E-09 1.6976E-11 | Normal Major Calc + --- H2O 1 9.6657E-02 9.7100E-02 4.4332E-04 | Normal Major Calc + --- NaCl 0 4.0000E-24 3.9991E-32-4.0000E-24 | minor species alternative calc --- O2 0 5.8190E-52 5.8190E-62-5.8190E-52 | minor species alternative calc - --- 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 + --- Na+ 1 2.1272E-01 2.1236E-01-3.5720E-04 | Normal Major Calc + --- H2 1 9.5332E-09 3.7920E-08 2.8387E-08 | Normal Major Calc + --- NaCl(S) c 4.7873E+00 4.7876E+00 3.5720E-04 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9033E+00 1.9029E+00-4.4338E-04 | + --- Cl- c 2.1272E-01 2.1236E-01-3.5720E-04 | + --- OH- c 1.8209E-09 1.8379E-09 1.6976E-11 | + --- OH c 1.9066E-08 7.5841E-08 5.6774E-08 | --- 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 = -1.2127739159325E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128459130107E+03 - --- subroutine FORCE: Beginning Slope = -0.21657 - --- subroutine FORCE: End Slope = -0.0342694 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673429783E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673455656E+03 + --- subroutine FORCE: Beginning Slope = -4.45836e-06 + --- subroutine FORCE: End Slope = -7.43853e-07 --- 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 -2.304532E+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 + --- NaCl(S) 4.787283E+00 4.787640E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306910E+01 -2.306921E+01 + --- H2O(L) 1.903343E+00 1.902899E+00 -1.240039E+02 -1.240033E+02 + --- Cl- 2.127173E-01 2.123601E-01 -7.237442E+01 -7.237704E+01 + --- OH- 1.820942E-09 1.837918E-09 -1.088408E+02 -1.088314E+02 + --- OH 1.906649E-08 7.584084E-08 -1.106726E+02 -1.092920E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02 + --- H+ 1 1.820942E-09 1.837918E-09 -1.518178E+01 -1.517541E+01 -1.864560E-02 -3.488999E-03 + --- H2O 1 9.665716E-02 9.710048E-02 -1.240085E+02 -1.240040E+02 -4.572826E-03 -6.916418E-04 + --- NaCl 0 4.000004E-24 3.999130E-32 -1.560959E+02 -1.745169E+02 1.842090E+01 -1.082215E-04 + --- O2 0 5.819042E-52 5.819040E-62 -1.440571E+02 -1.670831E+02 5.062521E+01 2.207804E+01 + --- Na+ 1 2.127173E-01 2.123601E-01 -1.021363E+02 -1.021389E+02 6.096108E-03 8.431848E-04 + --- H2 1 9.533243E-09 3.792042E-08 -3.559588E+01 -3.421528E+01 -8.933113E+00 -4.792497E+00 + --- Norms of Delta G(): 2.229365E+01 9.223229E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4061995E+00 - --- air = 4.0400000E+00 - --- NaCl(S) = 4.7769002E+00 + --- NaCl_electrolyte = 2.3276196E+00 + --- air = 4.0971006E+00 + --- NaCl(S) = 4.7876399E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127739159325E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128459130107E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673429783E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673455656E+03 --- Increment counter increased, step is accepted: 10 --- 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 ============================================================================================================== @@ -1305,62 +1331,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8379E-09 3.2062E-12 -3.4890E-03 | Normal calc: diag adjusted from 1.08819e+09 to 1.08819e+09 due to act coeff + --- H2O 9.7100E-02 6.7364E-05 -6.9164E-04 | Normal calc: diag adjusted from 10.1504 to 10.2672 due to act coeff + --- NaCl 3.9991E-32 4.3279E-36 -1.0822E-04 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 2.2078E+01 | Skipped: IC = 0 and DG >0: 2.208E+01 + --- Na+ 2.1236E-01 -4.9371E-05 8.4318E-04 | Normal calc: diag adjusted from 7.69947 to 17.0785 due to act coeff + --- H2 3.7920E-08 6.0578E-08 -4.7925E+00 | Normal calc: diag adjusted from 7.9113e+07 to 7.9113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9356E-09 1.8465E-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 + --- H+ 1 1.8379E-09 1.8411E-09 3.2062E-12 | Normal Major Calc + --- H2O 1 9.7100E-02 9.7168E-02 6.7364E-05 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.1236E-01 2.1231E-01-4.9371E-05 | Normal Major Calc + --- H2 1 3.7920E-08 9.8498E-08 6.0578E-08 | Normal Major Calc + --- NaCl(S) c 4.7876E+00 4.7877E+00 4.9371E-05 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9029E+00 1.9028E+00-6.7485E-05 | + --- Cl- c 2.1236E-01 2.1231E-01-4.9371E-05 | + --- OH- c 1.8379E-09 1.8411E-09 3.2062E-12 | + --- OH c 7.5841E-08 1.9700E-07 1.2116E-07 | --- 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 = -1.2128459130107E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128644445665E+03 - --- subroutine FORCE: Beginning Slope = -0.0303197 - --- subroutine FORCE: End Slope = -0.00897876 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673455656E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458061E+03 + --- subroutine FORCE: Beginning Slope = -3.7854e-07 + --- subroutine FORCE: End Slope = -1.29562e-07 --- 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 -2.305517E+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 + --- NaCl(S) 4.787640E+00 4.787689E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306923E+01 + --- H2O(L) 1.902899E+00 1.902832E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123601E-01 2.123107E-01 -7.237704E+01 -7.237740E+01 + --- OH- 1.837918E-09 1.841124E-09 -1.088314E+02 -1.088297E+02 + --- OH 7.584084E-08 1.969965E-07 -1.092920E+02 -1.083374E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.837918E-09 1.841124E-09 -1.517541E+01 -1.517406E+01 -3.488999E-03 -4.581683E-04 + --- H2O 1 9.710048E-02 9.716785E-02 -1.240040E+02 -1.240034E+02 -6.916418E-04 -9.435442E-05 + --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.082215E-04 -1.247076E-04 + --- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 2.207804E+01 1.826005E+01 + --- Na+ 1 2.123601E-01 2.123107E-01 -1.021389E+02 -1.021393E+02 8.431848E-04 1.285731E-04 + --- H2 1 3.792042E-08 9.849825E-08 -3.421528E+01 -3.326075E+01 -4.792497E+00 -1.929058E+00 + --- Norms of Delta G(): 9.223229E+00 7.496117E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3627003E+00 - --- air = 4.0746629E+00 - --- NaCl(S) = 4.7813184E+00 + --- NaCl_electrolyte = 2.3274533E+00 + --- air = 4.0971681E+00 + --- NaCl(S) = 4.7876893E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128459130107E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128644445665E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673455656E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458061E+03 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1372,62 +1398,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8411E-09 4.2177E-13 -4.5817E-04 | Normal calc: diag adjusted from 1.08629e+09 to 1.08629e+09 due to act coeff + --- H2O 9.7168E-02 9.1963E-06 -9.4354E-05 | Normal calc: diag adjusted from 10.1433 to 10.26 due to act coeff + --- NaCl 3.9991E-32 4.9872E-36 -1.2471E-04 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 1.8260E+01 | Skipped: IC = 0 and DG >0: 1.826E+01 + --- Na+ 2.1231E-01 -7.5276E-06 1.2857E-04 | Normal calc: diag adjusted from 7.70154 to 17.0802 due to act coeff + --- H2 9.8498E-08 6.3336E-08 -1.9291E+00 | Normal calc: diag adjusted from 3.04574e+07 to 3.04574e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- 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 + --- H+ 1 1.8411E-09 1.8415E-09 4.2177E-13 | Normal Major Calc + --- H2O 1 9.7168E-02 9.7177E-02 9.1963E-06 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.1231E-01 2.1230E-01-7.5276E-06 | Normal Major Calc + --- H2 1 9.8498E-08 1.6183E-07 6.3336E-08 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 7.5276E-06 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00-9.3230E-06 | + --- Cl- c 2.1231E-01 2.1230E-01-7.5276E-06 | + --- OH- c 1.8411E-09 1.8415E-09 4.2177E-13 | + --- OH c 1.9700E-07 3.2367E-07 1.2667E-07 | --- 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 = -1.2128644445665E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672367281E+03 - --- subroutine FORCE: Beginning Slope = -0.00495593 - --- subroutine FORCE: End Slope = -0.000785067 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458061E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458783E+03 + --- subroutine FORCE: Beginning Slope = -1.24015e-07 + --- subroutine FORCE: End Slope = -2.81011e-08 --- 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 -2.306372E+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 + --- NaCl(S) 4.787689E+00 4.787697E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902832E+00 1.902823E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123107E-01 2.123032E-01 -7.237740E+01 -7.237746E+01 + --- OH- 1.841124E-09 1.841546E-09 -1.088297E+02 -1.088294E+02 + --- OH 1.969965E-07 3.236691E-07 -1.083374E+02 -1.078409E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841124E-09 1.841546E-09 -1.517406E+01 -1.517389E+01 -4.581683E-04 -7.181866E-05 + --- H2O 1 9.716785E-02 9.717704E-02 -1.240034E+02 -1.240033E+02 -9.435442E-05 -1.436954E-05 + --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.247076E-04 -1.269986E-04 + --- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 1.826005E+01 1.627394E+01 + --- Na+ 1 2.123107E-01 2.123032E-01 -1.021393E+02 -1.021393E+02 1.285731E-04 1.776610E-05 + --- H2 1 9.849825E-08 1.618346E-07 -3.326075E+01 -3.276421E+01 -1.929058E+00 -4.394829E-01 + --- Norms of Delta G(): 7.496117E+00 6.646229E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3362045E+00 - --- air = 4.0934239E+00 - --- NaCl(S) = 4.7851859E+00 + --- NaCl_electrolyte = 2.3274289E+00 + --- air = 4.0971775E+00 + --- NaCl(S) = 4.7876968E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128644445665E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128672367281E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458061E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458783E+03 --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1439,62 +1465,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8415E-09 6.6129E-14 -7.1819E-05 | Normal calc: diag adjusted from 1.08604e+09 to 1.08604e+09 due to act coeff + --- H2O 9.7177E-02 1.4007E-06 -1.4370E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff + --- NaCl 3.9991E-32 5.0788E-36 -1.2700E-04 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 1.6274E+01 | Skipped: IC = 0 and DG >0: 1.627E+01 + --- Na+ 2.1230E-01 -1.0401E-06 1.7766E-05 | Normal calc: diag adjusted from 7.70186 to 17.0805 due to act coeff + --- H2 1.6183E-07 2.3708E-08 -4.3948E-01 | Normal calc: diag adjusted from 1.85374e+07 to 1.85374e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- 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 + --- H+ 1 1.8415E-09 1.8416E-09 6.6129E-14 | Normal Major Calc + --- H2O 1 9.7177E-02 9.7178E-02 1.4007E-06 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered --- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered - --- 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 + --- Na+ 1 2.1230E-01 2.1230E-01-1.0401E-06 | Normal Major Calc + --- H2 1 1.6183E-07 1.8554E-07 2.3708E-08 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.0401E-06 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.4481E-06 | + --- Cl- c 2.1230E-01 2.1230E-01-1.0401E-06 | + --- OH- c 1.8415E-09 1.8416E-09 6.6129E-14 | + --- OH c 3.2367E-07 3.7108E-07 4.7416E-08 | --- 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 = -1.2128672367281E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673433895E+03 - --- subroutine FORCE: Beginning Slope = -0.000186151 - --- subroutine FORCE: End Slope = -2.77347e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458783E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- subroutine FORCE: Beginning Slope = -1.04578e-08 + --- subroutine FORCE: End Slope = -7.01737e-10 --- 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 -2.306831E+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 + --- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902823E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123032E-01 2.123021E-01 -7.237746E+01 -7.237746E+01 + --- OH- 1.841546E-09 1.841612E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.236691E-07 3.710848E-07 -1.078409E+02 -1.077042E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841546E-09 1.841612E-09 -1.517389E+01 -1.517386E+01 -7.181866E-05 -9.525465E-06 + --- H2O 1 9.717704E-02 9.717845E-02 -1.240033E+02 -1.240033E+02 -1.436954E-05 -1.989593E-06 + --- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.269986E-04 -1.273578E-04 + --- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 1.627394E+01 1.572711E+01 + --- Na+ 1 2.123032E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 1.776610E-05 2.759614E-06 + --- H2 1 1.618346E-07 1.855424E-07 -3.276421E+01 -3.262751E+01 -4.394829E-01 -2.936074E-02 + --- Norms of Delta G(): 6.646229E+00 6.420575E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3287865E+00 - --- air = 4.0966555E+00 - --- NaCl(S) = 4.7872791E+00 + --- NaCl_electrolyte = 2.3274254E+00 + --- air = 4.0971790E+00 + --- NaCl(S) = 4.7876979E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672367281E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673433895E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458783E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+03 --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1508,62 +1534,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8416E-09 8.7711E-15 -9.5255E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7178E-02 1.9394E-07 -1.9896E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff + --- NaCl 3.9991E-32 5.0932E-36 -1.2736E-04 | Normal Calc + --- O2 5.8190E-62 0.0000E+00 1.5727E+01 | Skipped: IC = 0 and DG >0: 1.573E+01 + --- Na+ 2.1230E-01 -1.6157E-07 2.7596E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff + --- H2 1.8554E-07 1.8159E-09 -2.9361E-02 | Normal calc: diag adjusted from 1.61688e+07 to 1.61688e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- 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 + --- H+ 1 1.8416E-09 1.8416E-09 8.7711E-15 | Normal Major Calc + --- H2O 1 9.7178E-02 9.7179E-02 1.9394E-07 | Normal Major Calc + --- NaCl 0 3.9991E-32 3.9996E-32 5.0935E-36 | minor species alternative calc + --- O2 0 5.8190E-62 8.6031E-69-5.8190E-62 | minor species alternative calc + --- Na+ 1 2.1230E-01 2.1230E-01-1.6157E-07 | Normal Major Calc + --- H2 1 1.8554E-07 1.8736E-07 1.8159E-09 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.6157E-07 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.9757E-07 | + --- Cl- c 2.1230E-01 2.1230E-01-1.6157E-07 | + --- OH- c 1.8416E-09 1.8416E-09 8.7711E-15 | + --- OH c 3.7108E-07 3.7472E-07 3.6318E-09 | --- 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 = -1.2128673433895E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458315E+03 - --- subroutine FORCE: Beginning Slope = -4.26851e-06 - --- subroutine FORCE: End Slope = -6.16713e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -5.41475e-11 + --- subroutine FORCE: End Slope = -3.81088e-13 --- subroutine FORCE 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 -2.306910E+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 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 + --- OH- 1.841612E-09 1.841621E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.710848E-07 3.747166E-07 -1.077042E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.841612E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -9.525465E-06 -1.546553E-06 + --- H2O 1 9.717845E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -1.989593E-06 -3.084558E-07 + --- NaCl 0 3.999130E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.273578E-04 -4.866419E-08 + --- O2 0 5.819040E-62 8.603122E-69 -1.670831E+02 -1.828102E+02 1.572711E+01 -3.895666E-02 + --- Na+ 1 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 2.759614E-06 3.765106E-07 + --- H2 1 1.855424E-07 1.873583E-07 -3.262751E+01 -3.261777E+01 -2.936074E-02 -1.434203E-04 + --- Norms of Delta G(): 6.420575E+00 1.590410E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3276206E+00 - --- air = 4.0971004E+00 - --- NaCl(S) = 4.7876396E+00 + --- NaCl_electrolyte = 2.3274249E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876980E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673433895E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458315E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 14 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1576,62 +1602,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8416E-09 1.4241E-15 -1.5466E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 3.0067E-08 -3.0846E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 1.9464E-39 -4.8664E-08 | Normal Calc + --- O2 8.6031E-69 3.3515E-70 -3.8957E-02 | Normal Calc + --- Na+ 2.1230E-01 -2.2043E-08 3.7651E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8736E-07 8.9570E-12 -1.4342E-04 | Normal calc: diag adjusted from 1.60121e+07 to 1.60121e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8379E-09 1.8411E-09 3.2392E-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 + --- H+ 1 1.8416E-09 1.8416E-09 1.4241E-15 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 3.0067E-08 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-2.2043E-08 | Normal Major Calc + --- H2 1 1.8736E-07 1.8737E-07 8.9570E-12 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 2.2043E-08 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00-3.0085E-08 | + --- Cl- c 2.1230E-01 2.1230E-01-2.2043E-08 | + --- OH- c 1.8416E-09 1.8416E-09 1.4241E-15 | + --- OH c 3.7472E-07 3.7473E-07 1.7914E-11 | --- 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 = -1.2128673458315E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458827E+03 - --- subroutine FORCE: Beginning Slope = -8.95817e-08 - --- subroutine FORCE: End Slope = -1.28811e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -1.88586e-14 + --- subroutine FORCE: End Slope = -2.52784e-15 --- subroutine FORCE 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 -2.306923E+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 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 + --- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747166E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- 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 + --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.546553E-06 -2.033237E-07 + --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.084558E-07 -4.201091E-08 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.866419E-08 -5.600927E-08 + --- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.895666E-02 -3.914779E-02 + --- Na+ 1 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 3.765106E-07 5.733348E-08 + --- H2 1 1.873583E-07 1.873672E-07 -3.261777E+01 -3.261772E+01 -1.434203E-04 -9.667386E-08 + --- Norms of Delta G(): 1.590410E-02 1.598202E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274533E+00 - --- air = 4.0971684E+00 - --- NaCl(S) = 4.7876893E+00 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458315E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458827E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 15 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1643,62 +1669,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8416E-09 1.8722E-16 -2.0332E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 4.0951E-09 -4.2011E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.2402E-39 -5.6009E-08 | Normal Calc + --- O2 8.6031E-69 3.3679E-70 -3.9148E-02 | Normal Calc + --- Na+ 2.1230E-01 -3.3567E-09 5.7333E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 6.0378E-15 -9.6674E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8411E-09 1.8415E-09 4.2374E-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 + --- H+ 1 1.8416E-09 1.8416E-09 1.8722E-16 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 4.0951E-09 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-3.3567E-09 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 6.0378E-15 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 3.3567E-09 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00-4.0951E-09 | + --- Cl- c 2.1230E-01 2.1230E-01-3.3567E-09 | + --- OH- c 1.8416E-09 1.8416E-09 1.8722E-16 | + --- OH c 3.7473E-07 3.7473E-07 1.2076E-14 | --- 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 = -1.2128673458827E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03 - --- subroutine FORCE: Beginning Slope = -1.85983e-09 - --- subroutine FORCE: End Slope = -2.67342e-10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -3.64488e-16 + --- subroutine FORCE: End Slope = -5.23911e-17 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- 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 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 + --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841122E-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 + --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.033237E-07 -3.215412E-08 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.201091E-08 -6.396817E-09 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.600927E-08 -5.700875E-08 + --- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.914779E-02 -3.914790E-02 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 5.733348E-08 7.804047E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -9.667386E-08 -1.405067E-08 + --- Norms of Delta G(): 1.598202E-02 1.598206E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274289E+00 - --- air = 4.0971776E+00 - --- NaCl(S) = 4.7876969E+00 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458827E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 16 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1710,164 +1736,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 + --- H+ 1.8416E-09 2.9608E-17 -3.2154E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 6.2354E-10 -6.3968E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 2.2801E-39 -5.7009E-08 | Normal Calc + --- O2 8.6031E-69 3.3679E-70 -3.9148E-02 | Normal Calc + --- Na+ 2.1230E-01 -4.5690E-10 7.8040E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 8.7755E-16 -1.4051E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8415E-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 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 - --- 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 = -7.9918e-13 - --- subroutine FORCE: End Slope = -1.14864e-13 - --- 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 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841612E-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 1.841612E-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 = 2.3274249E+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: 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 = 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 1.3880E-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 1.3880E-15 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 2.9218E-08 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 2.9608E-17 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 6.2354E-10 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9465E-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 + --- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered + --- Na+ 1 2.1230E-01 2.1230E-01-4.5690E-10 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 8.7755E-16 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00 4.5690E-10 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00-6.2354E-10 | + --- Cl- c 2.1230E-01 2.1230E-01-4.5690E-10 | + --- OH- c 1.8416E-09 1.8416E-09 2.9608E-17 | + --- OH c 3.7473E-07 3.7473E-07 1.7551E-15 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1875,160 +1764,26 @@ 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 = -1.65639e-14 - --- subroutine FORCE: End Slope = -2.38067e-15 + --- subroutine FORCE: Beginning Slope = -7.55434e-18 + --- subroutine FORCE: End Slope = -1.08587e-18 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.507395E-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 - --- 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: 19 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- 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 - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- 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 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 - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -3.43302e-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 + --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.124197E-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 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.215412E-08 -4.214456E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -6.396817E-09 -8.707275E-10 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.700875E-08 -5.716095E-08 + --- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.914790E-02 -3.914792E-02 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 7.804047E-09 1.188297E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.405067E-08 -1.932875E-09 + --- Norms of Delta G(): 1.598206E-02 1.598207E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2037,7 +1792,7 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 21 + --- Increment counter increased, step is accepted: 17 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved @@ -2046,22 +1801,22 @@ VCS CALCULATION METHOD --- Equilibrium check for minor species: O2 failed ============================================================================================================== - Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) + 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 1.8416E-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 + --- NaCl 0 3.9996E-32 3.9996E-32 2.2862E-39 | minor species alternative calc + --- O2 0 8.6031E-69 8.9466E-69 3.4347E-70 | minor species alternative calc + --- Na+ 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc + --- NaCl(S) c 4.7877E+00 4.7877E+00-2.2862E-39 | --- 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 | + --- H2O(L) c 1.9028E+00 1.9028E+00 6.8695E-70 | + --- Cl- c 2.1230E-01 2.1230E-01 0.0000E+00 | --- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 | - --- OH c 3.7473E-07 3.7473E-07-2.1725E-73 | + --- OH c 3.7473E-07 3.7473E-07-1.3739E-69 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2069,26 +1824,26 @@ 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 = -1.21048e-46 - --- subroutine FORCE: End Slope = 6.25373e-53 - --- subroutine FORCE produced no adjustments (al = 0.999999) + --- subroutine FORCE: Beginning Slope = -1.30683e-46 + --- subroutine FORCE: End Slope = 0 + --- 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 -2.306923E+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 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -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 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.214456E-09 -4.214456E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -8.707275E-10 -8.707275E-10 + --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -5.716095E-08 0.000000E+00 + --- O2 0 8.603122E-69 8.946596E-69 -1.828102E+02 -1.827711E+02 -3.914792E-02 0.000000E+00 + --- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 1.188297E-09 1.188297E-09 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.932875E-09 -1.932875E-09 + --- Norms of Delta G(): 1.598207E-02 1.986113E-09 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2097,7 +1852,7 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Increment counter increased, step is accepted: 22 + --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: @@ -2126,14 +1881,14 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0 - Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0 + N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0 + Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 0 OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0 OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0 CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0 - Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum + Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum @@ -2144,15 +1899,15 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | - | 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 | + | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | + NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 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 | + 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.21e-09 | + 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.71e-10 | + 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 | + 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | + 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.19e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.93e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -2163,9 +1918,9 @@ 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 | -2.73006234970E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234971E+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 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676797E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -2190,33 +1945,34 @@ Elemental Abundances (kmol): Actual Target T --------------------------------------------------------------------------------------------- Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) - Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) -------------------------------------------------------------------------------------------------------------------- - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | - CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | -------------------------------------------------------------------------------------------------------------------- + Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| +--------------------------------------------------------------------------------------------------------------------------------------------------- + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679712E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077694E+01 | + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432311E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462993E+01 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267117387E-07 | + OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803749912E-05 | + CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956300E+01 | + H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471569882E+01 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920649788E-06 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519905566E-08 | + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137612E-30 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788747850E-66 | + -1.2128673458838E+03 +--------------------------------------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 22 NA + vcs_TP: 18 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 22 NA + vcs_TP: 1 18 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 5a282d55e..d5f3c15ca 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -190,14 +190,14 @@ VCS CALCULATION METHOD -------------------------------------------------------------------------------- Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType -------------------------------------------------------------------------------- - N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0 - Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0 + N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0 H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0 + Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 0 OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0 OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0 CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0 - Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum + Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum @@ -208,15 +208,15 @@ VCS CALCULATION METHOD ------------------------------------------------------------------------------------------------------------------- |ComponentID| 0 1 2 3 4 5 6 | | - | 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 | + | Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | | + NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 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 | + 7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.21e-09 | + 8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.71e-10 | + 9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 | + 10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 | + 11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.19e-09 | + 12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.93e-09 | ------------------------------------------------------------------------------------------------------------------- @@ -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 | -2.73006234970E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234971E+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 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676797E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -254,33 +254,34 @@ Elemental Abundances (kmol): Actual Target T --------------------------------------------------------------------------------------------- Chemical Potentials of the Species: (dimensionless) (RT = 2.47896e+06 J/kmol) - Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught) -------------------------------------------------------------------------------------------------------------------- - N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | - NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | - Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00) - H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | - OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00) - OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | - CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | - Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00) - H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | - H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | - H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) - NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | -------------------------------------------------------------------------------------------------------------------- + Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)| +--------------------------------------------------------------------------------------------------------------------------------------------------- + NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679712E+02 | + N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077694E+01 | + H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432311E+02 | + Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462993E+01 | + OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267117387E-07 | + OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803749912E-05 | + CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 | + Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956300E+01 | + H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471569882E+01 | + H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920649788E-06 | + H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519905566E-08 | + NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137612E-30 | + O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788747850E-66 | + -1.2128673458838E+03 +--------------------------------------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 22 NA + vcs_TP: 18 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 22 NA + vcs_TP: 1 18 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 8ac81b750..2eda33a0b 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 = 22 +Number VCS iterations = 18 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