diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 06e124fc2..c8f64b18d 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -565,9 +565,11 @@ VCS CALCULATION METHOD --- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00 --- 12 H2 | 1.86e-14| -0.00 -0.00 -0.00 -2.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- - --- Minor species changed to major: H2O - --- Minor species changed to major: NaCl - --- Minor species changed to major: O2 + --- MAJOR-MINOR decision is reavaluated: All species are minor except for: + --- Major Species : H+ + --- Zeroed-SS Phase Species: NaCl(S) + --- Major Species : H2 + --- --- Element Abundance check passed --- Subroutine vcs_deltag called for all noncomponents @@ -578,7 +580,7 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 1.2035E-01 -1.2035E-01 1.2434E+02 | Delta damped from -21.851 to -0.120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-20 -2.2562E-20 3.1714E+01 | Delta damped from -7.15528e-19 to -2.25617e-20 due to H2O going negative + --- H2O 2.2562E-20 0.0000E+00 3.1714E+01 | Skipped: IC = 0 and DG >0: 3.171E+01 --- NaCl 3.5467E-44 3.4897E-42 -9.8394E+01 | Normal Calc --- O2 1.5446E-41 3.4057E-40 -2.2050E+01 | Normal Calc --- NaCl(S) 0.0000E+00 5.0000E+00 -7.0667E+01 | Delta damped from 176.667 to 5 due to component 0 ( Na+) going neg @@ -586,16 +588,13 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Major species changed to minor: H+ - --- H+ 0 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos kmoles= 0.000E+00 - --- Major species changed to minor: H2O - --- H2O 0 2.2562E-20 2.2562E-21-2.0306E-20 | initial nonpos kmoles= 0.000E+00 - --- NaCl 1 3.5467E-44 3.5252E-42 3.4897E-42 | Normal Major Calc - --- O2 1 1.5446E-41 3.5602E-40 3.4057E-40 | Normal Major Calc + --- H+ 1 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-20 2.2562E-25-2.2562E-20 | minor species alternative calc + --- NaCl 0 3.5467E-44 3.5467E-42 3.5112E-42 | minor species alternative calc + --- O2 0 1.5446E-41 1.5446E-39 1.5291E-39 | minor species alternative calc --- Zeroed species changed to major: NaCl(S) --- NaCl(S) 1 0.0000E+00 5.0000E-02 5.0000E-02 | Born:IC=-1 to IC=1:DG=-7.0667E+01 - --- Major species changed to minor: H2 - --- H2 0 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00 + --- H2 1 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00 --- Na+ c 5.0000E+00 4.9500E+00-5.0000E-02 | --- Cl- c 5.0000E+00 4.9500E+00-5.0000E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | @@ -622,13 +621,13 @@ VCS CALCULATION METHOD --- OH- 1.203483E-01 1.203483E-02 -9.196202E+01 -9.656442E+01 --- OH 3.720999E-14 3.720999E-15 -1.237955E+02 -1.260981E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-01 1.203483E-02 1.770351E+01 1.425959E+01 1.243418E+02 1.171404E+02 - --- H2O 0 2.256174E-20 2.256174E-21 -1.668861E+02 -1.691887E+02 3.171423E+01 3.025656E+01 - --- NaCl 1 3.546703E-44 3.525211E-42 -2.022440E+02 -1.976449E+02 -9.839401E+01 -9.426122E+01 - --- O2 1 1.544580E-41 3.560203E-40 -1.200312E+02 -1.168935E+02 -2.204965E+01 -1.139150E+01 + --- H+ 1 1.203483E-01 1.203483E-02 1.770351E+01 1.425959E+01 1.243418E+02 1.171404E+02 + --- H2O 0 2.256174E-20 2.256174E-25 -1.668861E+02 -1.783990E+02 3.171423E+01 2.104622E+01 + --- NaCl 0 3.546703E-44 3.546703E-42 -2.022440E+02 -1.976388E+02 -9.839401E+01 -9.425515E+01 + --- O2 0 1.544580E-41 1.544580E-39 -1.200312E+02 -1.154260E+02 -2.204965E+01 -9.923976E+00 --- NaCl(S) 1 0.000000E+00 5.000000E-02 -1.745168E+02 -1.745168E+02 -7.066681E+01 -7.113311E+01 - --- H2 0 1.860500E-14 1.860500E-15 -4.871886E+01 -5.102145E+01 1.008907E+02 9.567274E+01 - --- Norms of Delta G(): 8.347351E+01 7.944125E+01 + --- H2 1 1.860500E-14 1.860500E-15 -4.871886E+01 -5.102145E+01 1.008907E+02 9.567274E+01 + --- Norms of Delta G(): 8.347351E+01 7.890979E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.1912035E+01 @@ -641,10 +640,6 @@ VCS CALCULATION METHOD --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: H+ - --- Noncomponent turned from major to minor: NaCl - --- Noncomponent turned from major to minor: O2 - --- Noncomponent turned from minor to major: H2 --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -654,22 +649,20 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 1.2035E-02 -1.2035E-02 1.1714E+02 | Delta damped from -0.84723 to -0.0120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-21 0.0000E+00 3.0257E+01 | Skipped: IC = 0 and DG >0: 3.026E+01 - --- NaCl 3.5252E-42 3.3229E-40 -9.4261E+01 | Normal Calc - --- O2 3.5602E-40 4.0556E-39 -1.1391E+01 | Normal Calc + --- H2O 2.2562E-25 0.0000E+00 2.1046E+01 | Skipped: IC = 0 and DG >0: 2.105E+01 + --- NaCl 3.5467E-42 3.3430E-40 -9.4255E+01 | Normal Calc + --- O2 1.5446E-39 1.5328E-38 -9.9240E+00 | Normal Calc --- NaCl(S) 5.0000E-02 4.9500E+00 -7.1133E+01 | Delta damped from 176.054 to 4.95 due to component 0 ( Na+) going neg --- H2 1.8605E-15 -1.8605E-15 9.5673E+01 | Delta damped from -5.9333e-14 to -1.8605e-15 due to component 5 ( OH) going neg ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Major species changed to minor: H+ - --- H+ 0 1.2035E-02 1.2035E-03-1.0831E-02 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered - --- NaCl 0 3.5252E-42 3.5252E-42 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-40 3.5602E-40 0.0000E+00 | minor species not considered + --- H+ 1 1.2035E-02 1.2035E-03-1.0831E-02 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-25 2.2562E-25 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-42 3.5467E-42 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-39 1.5446E-39 0.0000E+00 | minor species not considered --- NaCl(S) 1 5.0000E-02 2.5250E+00 2.4750E+00 | Line Search reduced step size from 4.95 to 2.475 - --- Major species changed to minor: H2 - --- H2 0 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00 + --- H2 1 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00 --- Na+ c 4.9500E+00 2.4750E+00-2.4750E+00 | --- Cl- c 4.9500E+00 2.4750E+00-2.4750E+00 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | @@ -696,13 +689,13 @@ VCS CALCULATION METHOD --- OH- 1.203483E-02 1.203483E-03 -9.656442E+01 -9.615932E+01 --- OH 3.720999E-15 3.720999E-16 -1.260981E+02 -1.284007E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-02 1.203483E-03 1.425959E+01 1.214385E+01 1.171404E+02 6.932389E+01 - --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 3.025656E+01 -1.584931E+01 - --- NaCl 0 3.525211E-42 3.525211E-42 -1.976449E+02 -1.976449E+02 -9.426122E+01 -6.349808E+01 - --- O2 0 3.560203E-40 3.560203E-40 -1.168935E+02 -1.168935E+02 -1.139150E+01 9.003058E+01 + --- H+ 1 1.203483E-02 1.203483E-03 1.425959E+01 1.214385E+01 1.171404E+02 6.932389E+01 + --- H2O 0 2.256174E-25 2.256174E-25 -1.783990E+02 -1.783990E+02 2.104622E+01 -2.505965E+01 + --- NaCl 0 3.546703E-42 3.546703E-42 -1.976388E+02 -1.976388E+02 -9.425515E+01 -6.349200E+01 + --- O2 0 1.544580E-39 1.544580E-39 -1.154260E+02 -1.154260E+02 -9.923976E+00 9.149810E+01 --- NaCl(S) 1 5.000000E-02 2.525000E+00 -1.745168E+02 -1.745168E+02 -7.113311E+01 -4.036997E+01 - --- H2 0 1.860500E-15 1.860500E-16 -5.102145E+01 -5.332403E+01 9.567274E+01 -3.446752E+00 - --- Norms of Delta G(): 7.944125E+01 5.602995E+01 + --- H2 1 1.860500E-15 1.860500E-16 -5.102145E+01 -5.332403E+01 9.567274E+01 -3.446752E+00 + --- Norms of Delta G(): 7.890979E+01 5.697739E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 6.9512035E+00 @@ -746,15 +739,17 @@ VCS CALCULATION METHOD --- Components Moles: 4 2.52 2.48 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-21| -0.00 -0.00 0.00 -1.00 -0.00 -0.00 -0.00 - --- 9 NaCl | 3.53e-42| -0.00 -1.00 0.00 0.00 -0.00 -0.00 -0.00 - --- 10 O2 | 3.56e-40| -0.00 -0.00 0.00 2.00 -0.00 -4.00 -0.00 + --- 8 H2O | 2.26e-25| -0.00 -0.00 0.00 -1.00 -0.00 -0.00 -0.00 + --- 9 NaCl | 3.55e-42| -0.00 -1.00 0.00 0.00 -0.00 -0.00 -0.00 + --- 10 O2 | 1.54e-39| -0.00 -0.00 0.00 2.00 -0.00 -4.00 -0.00 --- 11 Cl- | 2.48| -0.00 -1.00 1.00 0.00 -0.00 -0.00 -0.00 --- 12 H2 | 1.86e-16| -0.00 -0.00 0.00 -2.00 -0.00 2.00 -0.00 ----------------------------------------------------------------------------- - --- Minor species changed to major: H2O - --- Minor species changed to major: NaCl - --- Minor species changed to major: O2 + --- MAJOR-MINOR decision is reavaluated: All species are minor except for: + --- Major Species : H+ + --- Major Species : Cl- + --- Major Species : H2 + --- --- Element Abundance check passed --- Subroutine vcs_deltag called for all noncomponents --- Subroutine vcs_dfe called for components and minors @@ -767,20 +762,18 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 1.2035E-03 -1.2035E-03 6.9324E+01 | Delta damped from -0.0403087 to -0.00120348 due to component 4 ( OH-) going neg - --- H2O 2.2562E-21 3.5759E-20 -1.5849E+01 | Normal Calc - --- NaCl 3.5252E-42 8.1531E-41 -2.3128E+01 | Normal Calc - --- O2 3.5602E-40 -3.5602E-40 9.0031E+01 | Delta damped from -3.20527e-38 to -3.5602e-40 due to O2 going negative + --- H2O 2.2562E-25 5.6539E-24 -2.5060E+01 | Normal Calc + --- NaCl 3.5467E-42 8.2007E-41 -2.3122E+01 | Normal Calc + --- O2 1.5446E-39 0.0000E+00 9.1498E+01 | Skipped: IC = 0 and DG >0: 9.150E+01 --- Cl- 2.4750E+00 -1.7110E+00 4.0370E+01 | Normal calc: diag adjusted from 0.232641 to 23.594 due to act coeff --- H2 1.8605E-16 2.1376E-16 -3.4468E+00 | Normal calc: diag adjusted from 1.61247e+16 to 1.61247e+16 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Major species changed to minor: H+ - --- H+ 0 1.2035E-03 1.2035E-04-1.0831E-03 | initial nonpos kmoles= 0.000E+00 - --- H2O 1 2.2562E-21 3.8015E-20 3.5759E-20 | Normal Major Calc - --- NaCl 1 3.5252E-42 8.5057E-41 8.1531E-41 | Normal Major Calc - --- Major species changed to minor: O2 - --- O2 0 3.5602E-40 3.5602E-41-3.2042E-40 | initial nonpos kmoles= 0.000E+00 + --- H+ 1 1.2035E-03 1.2035E-04-1.0831E-03 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-25 2.2562E-23 2.2336E-23 | minor species alternative calc + --- NaCl 0 3.5467E-42 3.5467E-40 3.5112E-40 | minor species alternative calc + --- O2 0 1.5446E-39 1.5446E-44-1.5446E-39 | minor species alternative calc --- Cl- 1 2.4750E+00 7.6397E-01-1.7110E+00 | Normal Major Calc --- H2 1 1.8605E-16 3.9981E-16 2.1376E-16 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | @@ -809,13 +802,13 @@ VCS CALCULATION METHOD --- OH- 1.203483E-03 1.203483E-04 -9.615932E+01 -9.745470E+01 --- OH 3.720999E-16 7.996120E-16 -1.284007E+02 -1.276357E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-03 1.203483E-04 1.214385E+01 8.612743E-01 6.932389E+01 2.935168E+01 - --- H2O 1 2.256174E-21 3.801497E-20 -1.691887E+02 -1.663643E+02 -1.584931E+01 -4.041925E+01 - --- NaCl 1 3.525211E-42 8.505668E-41 -1.976449E+02 -1.944615E+02 -2.312811E+01 -1.994473E+01 - --- O2 0 3.560203E-40 3.560203E-41 -1.168935E+02 -1.191961E+02 9.003058E+01 1.394566E+02 + --- H+ 1 1.203483E-03 1.203483E-04 1.214385E+01 8.612743E-01 6.932389E+01 2.935168E+01 + --- H2O 0 2.256174E-25 2.256174E-23 -1.783990E+02 -1.737938E+02 -2.505965E+01 -4.784873E+01 + --- NaCl 0 3.546703E-42 3.546703E-40 -1.976388E+02 -1.930336E+02 -2.312203E+01 -1.851686E+01 + --- O2 0 1.544580E-39 1.544580E-44 -1.154260E+02 -1.269390E+02 9.149810E+01 1.317138E+02 --- Cl- 1 2.475000E+00 7.639723E-01 -5.219644E+01 -6.842487E+01 4.036997E+01 7.905404E+00 --- H2 1 1.860500E-16 3.998060E-16 -5.332403E+01 -5.255907E+01 -3.446752E+00 -5.594035E+01 - --- Norms of Delta G(): 5.056190E+01 6.523420E+01 + --- Norms of Delta G(): 5.161061E+01 6.329066E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 3.5280650E+00 @@ -828,9 +821,6 @@ VCS CALCULATION METHOD --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: - --- Noncomponent turned from minor to major: H+ - --- Noncomponent turned from major to minor: H2O - --- Noncomponent turned from major to minor: NaCl --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -840,19 +830,18 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 1.2035E-04 -1.2035E-04 2.9352E+01 | Delta damped from -0.00176456 to -0.000120348 due to component 4 ( OH-) going neg - --- H2O 3.8015E-20 1.5365E-18 -4.0419E+01 | Normal Calc - --- NaCl 8.5057E-41 1.6964E-39 -1.9945E+01 | Normal Calc - --- O2 3.5602E-41 0.0000E+00 1.3946E+02 | Skipped: IC = 0 and DG >0: 1.395E+02 + --- H2O 2.2562E-23 1.0796E-21 -4.7849E+01 | Normal Calc + --- NaCl 3.5467E-40 6.5674E-39 -1.8517E+01 | Normal Calc + --- O2 1.5446E-44 0.0000E+00 1.3171E+02 | Skipped: IC = 0 and DG >0: 1.317E+02 --- Cl- 7.6397E-01 -5.3368E-01 7.9054E+00 | Normal calc: diag adjusted from 1.48413 to 14.8131 due to act coeff --- H2 3.9981E-16 7.4551E-15 -5.5940E+01 | Normal calc: diag adjusted from 7.50364e+15 to 7.50364e+15 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Major species changed to minor: H+ - --- H+ 0 1.2035E-04 1.2035E-05-1.0831E-04 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 3.8015E-20 3.8015E-20 0.0000E+00 | minor species not considered - --- NaCl 0 8.5057E-41 8.5057E-41 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-41 3.5602E-41 0.0000E+00 | minor species not considered + --- H+ 1 1.2035E-04 1.2035E-05-1.0831E-04 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-23 2.2562E-23 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-40 3.5467E-40 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-44 1.5446E-44 0.0000E+00 | minor species not considered --- Cl- 1 7.6397E-01 2.3030E-01-5.3368E-01 | Normal Major Calc --- H2 1 3.9981E-16 7.8549E-15 7.4551E-15 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | @@ -881,13 +870,13 @@ VCS CALCULATION METHOD --- OH- 1.203483E-04 1.203483E-05 -9.745470E+01 -1.000912E+02 --- OH 7.996120E-16 1.570980E-14 -1.276357E+02 -1.246578E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-04 1.203483E-05 8.612743E-01 -6.369208E+00 2.935168E+01 1.755602E+01 - --- H2O 0 3.801497E-20 3.801497E-20 -1.663643E+02 -1.663643E+02 -4.041925E+01 -4.234797E+01 - --- NaCl 0 8.505668E-41 8.505668E-41 -1.944615E+02 -1.944615E+02 -1.994473E+01 -1.994473E+01 - --- O2 0 3.560203E-41 3.560203E-41 -1.191961E+02 -1.191961E+02 1.394566E+02 1.314024E+02 + --- H+ 1 1.203483E-04 1.203483E-05 8.612743E-01 -6.369208E+00 2.935168E+01 1.755602E+01 + --- H2O 0 2.256174E-23 2.256174E-23 -1.737938E+02 -1.737938E+02 -4.784873E+01 -4.977744E+01 + --- NaCl 0 3.546703E-40 3.546703E-40 -1.930336E+02 -1.930336E+02 -1.851686E+01 -1.851686E+01 + --- O2 0 1.544580E-44 1.544580E-44 -1.269390E+02 -1.269390E+02 1.317138E+02 1.236596E+02 --- Cl- 1 7.639723E-01 2.302954E-01 -6.842487E+01 -7.231959E+01 7.905404E+00 1.157509E-01 --- H2 1 3.998060E-16 7.854902E-15 -5.255907E+01 -4.958116E+01 -5.594035E+01 -5.086405E+01 - --- Norms of Delta G(): 6.523420E+01 6.103703E+01 + --- Norms of Delta G(): 6.329066E+01 5.917170E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4606029E+00 @@ -899,7 +888,7 @@ VCS CALCULATION METHOD --- Increment counter increased, step is accepted: 4 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species) @@ -907,26 +896,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-05 0.0000E+00 1.7556E+01 | Skipped: IC = 0 and DG >0: 1.756E+01 - --- H2O 3.8015E-20 1.6099E-18 -4.2348E+01 | Normal Calc - --- NaCl 8.5057E-41 1.6964E-39 -1.9945E+01 | Normal Calc - --- O2 3.5602E-41 0.0000E+00 1.3140E+02 | Skipped: IC = 0 and DG >0: 1.314E+02 + --- H+ 1.2035E-05 -1.2035E-05 1.7556E+01 | Delta damped from -0.000105641 to -1.20348e-05 due to component 4 ( OH-) going neg + --- H2O 2.2562E-23 1.1231E-21 -4.9777E+01 | Normal Calc + --- NaCl 3.5467E-40 6.5674E-39 -1.8517E+01 | Normal Calc + --- O2 1.5446E-44 0.0000E+00 1.2366E+02 | Skipped: IC = 0 and DG >0: 1.237E+02 --- Cl- 2.3030E-01 -7.1963E-03 1.1575E-01 | Normal calc: diag adjusted from 7.05888 to 16.0847 due to act coeff --- H2 7.8549E-15 1.3318E-13 -5.0864E+01 | Normal calc: diag adjusted from 3.81927e+14 to 3.81927e+14 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 0 1.2035E-05 1.2035E-05 0.0000E+00 | minor species not considered - --- H2O 0 3.8015E-20 3.8015E-20 0.0000E+00 | minor species not considered - --- NaCl 0 8.5057E-41 8.5057E-41 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-41 3.5602E-41 0.0000E+00 | minor species not considered + --- H+ 1 1.2035E-05 1.2035E-06-1.0831E-05 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-23 2.2562E-23 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-40 3.5467E-40 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-44 1.5446E-44 0.0000E+00 | minor species not considered --- Cl- 1 2.3030E-01 2.2314E-01-7.1597E-03 | Line Search reduced step size from -0.00719634 to -0.00715967 --- H2 1 7.8549E-15 1.4103E-13 1.3318E-13 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- NaCl(S) c 4.7697E+00 4.7769E+00 7.1597E-03 | --- Na+ c 2.3030E-01 2.2314E-01-7.1597E-03 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.6635E-13 | - --- OH- c 1.2035E-05 1.2035E-05 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00 1.0831E-05 | + --- OH- c 1.2035E-05 1.2035E-06-1.0831E-05 | --- OH c 1.5710E-14 2.8206E-13 2.6635E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -934,39 +923,39 @@ VCS CALCULATION METHOD --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270703E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127711421602E+03 - --- subroutine FORCE: Beginning Slope = -0.000828738 - --- subroutine FORCE: End Slope = -2.21314e-08 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713152646E+03 + --- subroutine FORCE: Beginning Slope = -0.00101889 + --- subroutine FORCE: End Slope = -0.000138439 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 --- NaCl(S) 4.769705E+00 4.776864E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.302954E-01 2.231357E-01 -1.020814E+02 -1.021393E+02 - --- H2O(L) 1.999988E+00 1.999988E+00 -1.240164E+02 -1.240033E+02 - --- OH- 1.203483E-05 1.203483E-05 -1.000912E+02 -1.000943E+02 + --- Na+ 2.302954E-01 2.231357E-01 -1.020814E+02 -1.021394E+02 + --- H2O(L) 1.999988E+00 1.999999E+00 -1.240164E+02 -1.240032E+02 + --- OH- 1.203483E-05 1.203483E-06 -1.000912E+02 -1.023969E+02 --- OH 1.570980E-14 2.820646E-13 -1.246578E+02 -1.217700E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-05 1.203483E-05 -6.369208E+00 -6.438843E+00 1.755602E+01 1.747012E+01 - --- H2O 0 3.801497E-20 3.801497E-20 -1.663643E+02 -1.663643E+02 -4.234797E+01 -4.236109E+01 - --- NaCl 0 8.505668E-41 8.505668E-41 -1.944615E+02 -1.944615E+02 -1.994473E+01 -1.994473E+01 - --- O2 0 3.560203E-41 3.560203E-41 -1.191961E+02 -1.191961E+02 1.314024E+02 1.198773E+02 - --- Cl- 1 2.302954E-01 2.231357E-01 -7.231959E+01 -7.237746E+01 1.157509E-01 3.090332E-06 - --- H2 1 7.854902E-15 1.410323E-13 -4.958116E+01 -4.669331E+01 -5.086405E+01 -4.222674E+01 - --- Norms of Delta G(): 6.103703E+01 5.575409E+01 + --- H+ 1 1.203483E-05 1.203483E-06 -6.369208E+00 -8.741424E+00 1.755602E+01 1.286494E+01 + --- H2O 0 2.256174E-23 2.256174E-23 -1.737938E+02 -1.737938E+02 -4.977744E+01 -4.979059E+01 + --- NaCl 0 3.546703E-40 3.546703E-40 -1.930336E+02 -1.930336E+02 -1.851686E+01 -1.851686E+01 + --- O2 0 1.544580E-44 1.544580E-44 -1.269390E+02 -1.269390E+02 1.236596E+02 1.121345E+02 + --- Cl- 1 2.302954E-01 2.231357E-01 -7.231959E+01 -7.237753E+01 1.157509E-01 -1.264758E-04 + --- H2 1 7.854902E-15 1.410323E-13 -4.958116E+01 -4.669331E+01 -5.086405E+01 -4.222679E+01 + --- Norms of Delta G(): 5.917170E+01 5.376605E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462835E+00 + --- NaCl_electrolyte = 2.4462727E+00 --- air = 4.0000000E+00 --- NaCl(S) = 4.7768643E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2127707270703E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127711421602E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713152646E+03 --- Increment counter increased, step is accepted: 5 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -976,68 +965,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-05 0.0000E+00 1.7470E+01 | Skipped: IC = 0 and DG >0: 1.747E+01 - --- H2O 3.8015E-20 1.6104E-18 -4.2361E+01 | Normal Calc - --- NaCl 8.5057E-41 1.6964E-39 -1.9945E+01 | Normal Calc - --- O2 3.5602E-41 0.0000E+00 1.1988E+02 | Skipped: IC = 0 and DG >0: 1.199E+02 - --- Cl- 2.2314E-01 -1.9016E-07 3.0903E-06 | Normal calc: diag adjusted from 7.32802 to 16.2509 due to act coeff + --- H+ 1.2035E-06 -1.2035E-06 1.2865E+01 | Delta damped from -7.74136e-06 to -1.20348e-06 due to component 4 ( OH-) going neg + --- H2O 2.2562E-23 1.1234E-21 -4.9791E+01 | Normal Calc + --- NaCl 3.5467E-40 6.5674E-39 -1.8517E+01 | Normal Calc + --- O2 1.5446E-44 0.0000E+00 1.1213E+02 | Skipped: IC = 0 and DG >0: 1.121E+02 + --- Cl- 2.2314E-01 7.7827E-06 -1.2648E-04 | Normal calc: diag adjusted from 7.32801 to 16.2508 due to act coeff --- H2 1.4103E-13 1.9851E-12 -4.2227E+01 | Normal calc: diag adjusted from 2.12717e+13 to 2.12717e+13 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 0 1.2035E-05 1.2035E-10-1.2035E-05 | minor species alternative calc - --- H2O 0 3.8015E-20 3.8015E-18 3.7635E-18 | minor species alternative calc - --- NaCl 0 8.5057E-41 8.5057E-39 8.4206E-39 | minor species alternative calc - --- O2 0 3.5602E-41 3.5602E-46-3.5602E-41 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01-1.9016E-07 | Line Search reduced step size from -1.90164e-07 to -1.90164e-07 + --- H+ 1 1.2035E-06 1.2035E-07-1.0831E-06 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-23 2.2562E-21 2.2336E-21 | minor species alternative calc + --- NaCl 0 3.5467E-40 3.5467E-38 3.5112E-38 | minor species alternative calc + --- O2 0 1.5446E-44 1.5446E-49-1.5446E-44 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 7.7827E-06 | Normal Major Calc --- H2 1 1.4103E-13 2.1261E-12 1.9851E-12 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 1.9016E-07 | - --- Na+ c 2.2314E-01 2.2314E-01-1.9016E-07 | - --- H2O(L) c 2.0000E+00 2.0000E+00 1.2035E-05 | - --- OH- c 1.2035E-05 1.2035E-10-1.2035E-05 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-7.7827E-06 | + --- Na+ c 2.2314E-01 2.2314E-01 7.7827E-06 | + --- H2O(L) c 2.0000E+00 2.0000E+00 1.0831E-06 | + --- OH- c 1.2035E-06 1.2035E-07-1.0831E-06 | --- OH c 2.8206E-13 4.2523E-12 3.9702E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop - --- Reduction in step size due to component OH- going negative = 9.900E-01 --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713275871E+03 - --- subroutine FORCE: Beginning Slope = -0.000208148 - --- subroutine FORCE: End Slope = -9.84108e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713152646E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713275877E+03 + --- subroutine FORCE: Beginning Slope = -1.39355e-05 + --- subroutine FORCE: End Slope = -8.94671e-06 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776864E+00 4.776864E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231357E-01 2.231356E-01 -1.021393E+02 -1.021394E+02 - --- H2O(L) 1.999988E+00 2.000000E+00 -1.240033E+02 -1.240032E+02 - --- OH- 1.203483E-05 1.203483E-07 -1.000943E+02 -1.046995E+02 - --- OH 2.820646E-13 4.212624E-12 -1.217700E+02 -1.190663E+02 + --- NaCl(S) 4.776864E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231357E-01 2.231435E-01 -1.021394E+02 -1.021393E+02 + --- H2O(L) 1.999999E+00 2.000000E+00 -1.240032E+02 -1.240032E+02 + --- OH- 1.203483E-06 1.203483E-07 -1.023969E+02 -1.046995E+02 + --- OH 2.820646E-13 4.252292E-12 -1.217700E+02 -1.190569E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-05 1.203483E-07 -6.438843E+00 -1.104401E+01 1.747012E+01 8.259761E+00 - --- H2O 0 3.801497E-20 3.763899E-18 -1.663643E+02 -1.617691E+02 -4.236109E+01 -3.776588E+01 - --- NaCl 0 8.505668E-41 8.421545E-39 -1.944615E+02 -1.898663E+02 -1.994473E+01 -1.534950E+01 - --- O2 0 3.560203E-41 3.560203E-43 -1.191961E+02 -1.238013E+02 1.198773E+02 1.044573E+02 - --- Cl- 1 2.231357E-01 2.231356E-01 -7.237746E+01 -7.237754E+01 3.090332E-06 -1.424915E-04 - --- H2 1 1.410323E-13 2.106312E-12 -4.669331E+01 -4.398960E+01 -4.222674E+01 -3.411568E+01 - --- Norms of Delta G(): 5.575409E+01 4.796753E+01 + --- H+ 1 1.203483E-06 1.203483E-07 -8.741424E+00 -1.104393E+01 1.286494E+01 8.259857E+00 + --- H2O 0 2.256174E-23 2.256174E-21 -1.737938E+02 -1.691887E+02 -4.979059E+01 -4.518541E+01 + --- NaCl 0 3.546703E-40 3.546703E-38 -1.930336E+02 -1.884285E+02 -1.851686E+01 -1.391169E+01 + --- O2 0 1.544580E-44 1.544580E-49 -1.269390E+02 -1.384519E+02 1.121345E+02 8.976923E+01 + --- Cl- 1 2.231357E-01 2.231435E-01 -7.237753E+01 -7.237747E+01 -1.264758E-04 -1.295716E-05 + --- H2 1 1.410323E-13 2.126146E-12 -4.669331E+01 -4.398023E+01 -4.222679E+01 -3.408753E+01 + --- Norms of Delta G(): 5.376605E+01 4.382533E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462712E+00 + --- NaCl_electrolyte = 2.4462872E+00 --- air = 4.0000000E+00 - --- NaCl(S) = 4.7768644E+00 + --- NaCl(S) = 4.7768565E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127711421602E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713275871E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713152646E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713275877E+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: H+ --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -1046,67 +1033,66 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-07 -1.2035E-07 8.2598E+00 | Delta damped from -4.97024e-07 to -1.20348e-07 due to component 4 ( OH-) going neg - --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc - --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc - --- O2 3.5602E-43 0.0000E+00 1.0446E+02 | Skipped: IC = 0 and DG >0: 1.045E+02 - --- Cl- 2.2314E-01 8.7683E-06 -1.4249E-04 | Normal calc: diag adjusted from 7.32802 to 16.2508 due to act coeff - --- H2 2.1063E-12 2.3953E-11 -3.4116E+01 | Normal calc: diag adjusted from 1.42429e+12 to 1.42429e+12 due to act coeff + --- H+ 1.2035E-07 -1.2035E-07 8.2599E+00 | Delta damped from -4.9703e-07 to -1.20348e-07 due to component 4 ( OH-) going neg + --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc + --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc + --- O2 1.5446E-49 0.0000E+00 8.9769E+01 | Skipped: IC = 0 and DG >0: 8.977E+01 + --- Cl- 2.2314E-01 7.9733E-07 -1.2957E-05 | Normal calc: diag adjusted from 7.32771 to 16.2506 due to act coeff + --- H2 2.1261E-12 2.4158E-11 -3.4088E+01 | Normal calc: diag adjusted from 1.411e+12 to 1.411e+12 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- Major species changed to minor: H+ - --- H+ 0 1.2035E-07 1.2035E-08-1.0831E-07 | initial nonpos kmoles= 0.000E+00 - --- H2O 0 3.7639E-18 3.7639E-18 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-39 8.4215E-39 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-43 3.5602E-43 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 8.7683E-06 | Normal Major Calc - --- H2 1 2.1063E-12 2.6059E-11 2.3953E-11 | Normal Major Calc + --- H+ 1 1.2035E-07 1.2035E-08-1.0831E-07 | initial nonpos kmoles= 0.000E+00 + --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-38 3.5467E-38 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-49 1.5446E-49 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 7.9733E-07 | Normal Major Calc + --- H2 1 2.1261E-12 2.6285E-11 2.4158E-11 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-8.7683E-06 | - --- Na+ c 2.2314E-01 2.2314E-01 8.7683E-06 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-7.9733E-07 | + --- Na+ c 2.2314E-01 2.2314E-01 7.9733E-07 | --- H2O(L) c 2.0000E+00 2.0000E+00 1.0827E-07 | --- OH- c 1.2035E-07 1.2035E-08-1.0831E-07 | - --- OH c 4.2126E-12 5.2118E-11 4.7906E-11 | + --- OH c 4.2523E-12 5.2569E-11 4.8317E-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 = -1.2127713275871E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275877E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283219E+03 - --- subroutine FORCE: Beginning Slope = -8.9671e-07 - --- subroutine FORCE: End Slope = -3.96501e-07 + --- subroutine FORCE: Beginning Slope = -8.95488e-07 + --- subroutine FORCE: End Slope = -3.96495e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776864E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231356E-01 2.231443E-01 -1.021394E+02 -1.021393E+02 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231435E-01 2.231443E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240032E+02 -1.240033E+02 --- OH- 1.203483E-07 1.203483E-08 -1.046995E+02 -1.070020E+02 - --- OH 4.212624E-12 5.211813E-11 -1.190663E+02 -1.165508E+02 + --- OH 4.252292E-12 5.256900E-11 -1.190569E+02 -1.165422E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-07 1.203483E-08 -1.104401E+01 -1.334651E+01 8.259761E+00 3.654696E+00 - --- H2O 0 3.763899E-18 3.763899E-18 -1.617691E+02 -1.617691E+02 -3.776588E+01 -3.776587E+01 - --- NaCl 0 8.421545E-39 8.421545E-39 -1.898663E+02 -1.898663E+02 -1.534950E+01 -1.534950E+01 - --- O2 0 3.560203E-43 3.560203E-43 -1.238013E+02 -1.238013E+02 1.044573E+02 9.439558E+01 - --- Cl- 1 2.231356E-01 2.231443E-01 -7.237754E+01 -7.237747E+01 -1.424915E-04 -1.296486E-06 - --- H2 1 2.106312E-12 2.605907E-11 -4.398960E+01 -4.147417E+01 -3.411568E+01 -2.656937E+01 - --- Norms of Delta G(): 4.796753E+01 4.338141E+01 + --- H+ 1 1.203483E-07 1.203483E-08 -1.104393E+01 -1.334651E+01 8.259857E+00 3.654696E+00 + --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 -4.518541E+01 -4.518541E+01 + --- NaCl 0 3.546703E-38 3.546703E-38 -1.884285E+02 -1.884285E+02 -1.391169E+01 -1.391169E+01 + --- O2 0 1.544580E-49 1.544580E-49 -1.384519E+02 -1.384519E+02 8.976923E+01 7.971055E+01 + --- Cl- 1 2.231435E-01 2.231443E-01 -7.237747E+01 -7.237747E+01 -1.295716E-05 -1.295562E-06 + --- H2 1 2.126146E-12 2.628450E-11 -4.398023E+01 -4.146556E+01 -3.408753E+01 -2.654353E+01 + --- Norms of Delta G(): 4.382533E+01 3.938474E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462887E+00 --- air = 4.0000000E+00 --- NaCl(S) = 4.7768557E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275871E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713275877E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2127713283219E+03 --- Increment counter increased, step is accepted: 7 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: Cl- failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species) @@ -1114,36 +1100,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-08 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 - --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc - --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc - --- O2 3.5602E-43 0.0000E+00 9.4396E+01 | Skipped: IC = 0 and DG >0: 9.440E+01 - --- Cl- 2.2314E-01 7.9781E-08 -1.2965E-06 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 2.6059E-11 2.3079E-10 -2.6569E+01 | Normal calc: diag adjusted from 1.15123e+11 to 1.15123e+11 due to act coeff + --- H+ 1.2035E-08 -1.2035E-08 3.6547E+00 | Delta damped from -2.19918e-08 to -1.20348e-08 due to component 4 ( OH-) going neg + --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc + --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc + --- O2 1.5446E-49 0.0000E+00 7.9711E+01 | Skipped: IC = 0 and DG >0: 7.971E+01 + --- Cl- 2.2314E-01 7.9724E-08 -1.2956E-06 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 2.6285E-11 2.3256E-10 -2.6544E+01 | Normal calc: diag adjusted from 1.14136e+11 to 1.14136e+11 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 0 1.2035E-08 1.2035E-08 0.0000E+00 | minor species not considered - --- H2O 0 3.7639E-18 3.7639E-18 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-39 8.4215E-39 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-43 3.5602E-43 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 7.9781E-08 | Normal Major Calc - --- H2 1 2.6059E-11 2.5685E-10 2.3079E-10 | Normal Major Calc + --- H+ 1 1.2035E-08 3.4390E-09-8.5958E-09 | Line Search reduced step size from -1.08314e-08 to -8.59584e-09 + --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-38 3.5467E-38 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-49 1.5446E-49 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 7.9724E-08 | Normal Major Calc + --- H2 1 2.6285E-11 2.5885E-10 2.3256E-10 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-7.9781E-08 | - --- Na+ c 2.2314E-01 2.2314E-01 7.9781E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00-4.6158E-10 | - --- OH- c 1.2035E-08 1.2035E-08 0.0000E+00 | - --- OH c 5.2118E-11 5.1370E-10 4.6158E-10 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-7.9724E-08 | + --- Na+ c 2.2314E-01 2.2314E-01 7.9724E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00 8.1307E-09 | + --- OH- c 1.2035E-08 3.4390E-09-8.5958E-09 | + --- OH c 5.2569E-11 5.1769E-10 4.6512E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283219E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283269E+03 - --- subroutine FORCE: Beginning Slope = -6.13207e-09 - --- subroutine FORCE: End Slope = -4.54773e-09 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283498E+03 + --- subroutine FORCE: Beginning Slope = -3.75883e-08 + --- subroutine FORCE: End Slope = -1.44577e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1152,16 +1138,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231443E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-08 1.203483E-08 -1.070020E+02 -1.070020E+02 - --- OH 5.211813E-11 5.137001E-10 -1.165508E+02 -1.142627E+02 + --- OH- 1.203483E-08 3.438997E-09 -1.070020E+02 -1.082547E+02 + --- OH 5.256900E-11 5.176912E-10 -1.165422E+02 -1.142550E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-08 1.203483E-08 -1.334651E+01 -1.334651E+01 3.654696E+00 3.654697E+00 - --- H2O 0 3.763899E-18 3.763899E-18 -1.617691E+02 -1.617691E+02 -3.776587E+01 -3.776587E+01 - --- NaCl 0 8.421545E-39 8.421545E-39 -1.898663E+02 -1.898663E+02 -1.534950E+01 -1.534950E+01 - --- O2 0 3.560203E-43 3.560203E-43 -1.238013E+02 -1.238013E+02 9.439558E+01 8.524308E+01 - --- Cl- 1 2.231443E-01 2.231444E-01 -7.237747E+01 -7.237746E+01 -1.296486E-06 8.368346E-10 - --- H2 1 2.605907E-11 2.568500E-10 -4.147417E+01 -3.918605E+01 -2.656937E+01 -1.970499E+01 - --- Norms of Delta G(): 4.338141E+01 3.943326E+01 + --- H+ 1 1.203483E-08 3.438997E-09 -1.334651E+01 -1.459914E+01 3.654696E+00 1.149446E+00 + --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 -4.518541E+01 -4.518541E+01 + --- NaCl 0 3.546703E-38 3.546703E-38 -1.884285E+02 -1.884285E+02 -1.391169E+01 -1.391169E+01 + --- O2 0 1.544580E-49 1.544580E-49 -1.384519E+02 -1.384519E+02 7.971055E+01 7.056154E+01 + --- Cl- 1 2.231443E-01 2.231444E-01 -7.237747E+01 -7.237746E+01 -1.295562E-06 -1.019798E-07 + --- H2 1 2.628450E-11 2.588456E-10 -4.146556E+01 -3.917831E+01 -2.654353E+01 -1.968177E+01 + --- Norms of Delta G(): 3.938474E+01 3.559701E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462888E+00 @@ -1169,11 +1155,11 @@ VCS CALCULATION METHOD --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283219E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283269E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283498E+03 --- Increment counter increased, step is accepted: 8 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2 failed + --- Equilibrium check for major species: H+ failed ============================================================================================================== Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species) @@ -1181,36 +1167,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-08 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 - --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc - --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc - --- O2 3.5602E-43 0.0000E+00 8.5243E+01 | Skipped: IC = 0 and DG >0: 8.524E+01 - --- Cl- 2.2314E-01 -5.1496E-11 8.3683E-10 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 2.5685E-10 1.6871E-09 -1.9705E+01 | Normal calc: diag adjusted from 1.168e+10 to 1.168e+10 due to act coeff + --- H+ 3.4390E-09 -1.9765E-09 1.1494E+00 | Normal calc: diag adjusted from 5.81565e+08 to 5.81565e+08 due to act coeff + --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc + --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc + --- O2 1.5446E-49 0.0000E+00 7.0562E+01 | Skipped: IC = 0 and DG >0: 7.056E+01 + --- Cl- 2.2314E-01 6.2755E-09 -1.0198E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 2.5885E-10 1.6982E-09 -1.9682E+01 | Normal calc: diag adjusted from 1.15899e+10 to 1.15899e+10 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 0 1.2035E-08 1.2035E-08 0.0000E+00 | minor species not considered - --- H2O 0 3.7639E-18 3.7639E-18 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-39 8.4215E-39 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-43 3.5602E-43 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-5.1496E-11 | Normal Major Calc - --- H2 1 2.5685E-10 1.9439E-09 1.6871E-09 | Normal Major Calc + --- H+ 1 3.4390E-09 2.1105E-09-1.3285E-09 | Line Search reduced step size from -1.97647e-09 to -1.32854e-09 + --- H2O 0 2.2562E-21 2.2562E-21 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-38 3.5467E-38 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-49 1.5446E-49 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01 6.2755E-09 | Normal Major Calc + --- H2 1 2.5885E-10 1.9570E-09 1.6982E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 5.1496E-11 | - --- Na+ c 2.2314E-01 2.2314E-01-5.1496E-11 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.3742E-09 | - --- OH- c 1.2035E-08 1.2035E-08 0.0000E+00 | - --- OH c 5.1370E-10 3.8879E-09 3.3742E-09 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-6.2755E-09 | + --- Na+ c 2.2314E-01 2.2314E-01 6.2755E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.0678E-09 | + --- OH- c 3.4390E-09 2.1105E-09-1.3285E-09 | + --- OH c 5.1769E-10 3.9141E-09 3.3964E-09 | --- 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 = -1.2127713283269E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283534E+03 - --- subroutine FORCE: Beginning Slope = -3.32438e-08 - --- subroutine FORCE: End Slope = -2.3e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283498E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713283774E+03 + --- subroutine FORCE: Beginning Slope = -3.49503e-08 + --- subroutine FORCE: End Slope = -2.33469e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1219,28 +1205,28 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-08 1.203483E-08 -1.070020E+02 -1.070020E+02 - --- OH 5.137001E-10 3.887851E-09 -1.142627E+02 -1.122387E+02 + --- OH- 3.438997E-09 2.110454E-09 -1.082547E+02 -1.087429E+02 + --- OH 5.176912E-10 3.914051E-09 -1.142550E+02 -1.122320E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-08 1.203483E-08 -1.334651E+01 -1.334651E+01 3.654697E+00 3.654697E+00 - --- H2O 0 3.763899E-18 3.763899E-18 -1.617691E+02 -1.617691E+02 -3.776587E+01 -3.776587E+01 - --- NaCl 0 8.421545E-39 8.421545E-39 -1.898663E+02 -1.898663E+02 -1.534950E+01 -1.534950E+01 - --- O2 0 3.560203E-43 3.560203E-43 -1.238013E+02 -1.238013E+02 8.524308E+01 7.714719E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 8.368346E-10 6.117716E-09 - --- H2 1 2.568500E-10 1.943926E-09 -3.918605E+01 -3.716207E+01 -1.970499E+01 -1.363307E+01 - --- Norms of Delta G(): 3.943326E+01 3.608502E+01 + --- H+ 1 3.438997E-09 2.110454E-09 -1.459914E+01 -1.508741E+01 1.149446E+00 1.728930E-01 + --- H2O 0 2.256174E-21 2.256174E-21 -1.691887E+02 -1.691887E+02 -4.518541E+01 -4.518541E+01 + --- NaCl 0 3.546703E-38 3.546703E-38 -1.884285E+02 -1.884285E+02 -1.391169E+01 -1.391169E+01 + --- O2 0 1.544580E-49 1.544580E-49 -1.384519E+02 -1.384519E+02 7.056154E+01 6.246975E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 -1.019798E-07 -9.733981E-09 + --- H2 1 2.588456E-10 1.957026E-09 -3.917831E+01 -3.715536E+01 -1.968177E+01 -1.361292E+01 + --- Norms of Delta G(): 3.559701E+01 3.246297E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462888E+00 --- air = 4.0000000E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283269E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713283534E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283498E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713283774E+03 --- Increment counter increased, step is accepted: 9 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H2 failed + --- Equilibrium check for major species: H+ failed --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents @@ -1250,36 +1236,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.2035E-08 0.0000E+00 3.6547E+00 | Skipped: IC = 0 and DG >0: 3.655E+00 - --- H2O 3.7639E-18 1.4215E-16 -3.7766E+01 | Normal Calc - --- NaCl 8.4215E-39 1.2927E-37 -1.5350E+01 | Normal Calc - --- O2 3.5602E-43 0.0000E+00 7.7147E+01 | Skipped: IC = 0 and DG >0: 7.715E+01 - --- Cl- 2.2314E-01 -3.7646E-10 6.1177E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.9439E-09 8.8339E-09 -1.3633E+01 | Normal calc: diag adjusted from 1.54327e+09 to 1.54327e+09 due to act coeff + --- H+ 2.1105E-09 -1.8244E-10 1.7289E-01 | Normal calc: diag adjusted from 9.47663e+08 to 9.47663e+08 due to act coeff + --- H2O 2.2562E-21 1.0195E-19 -4.5185E+01 | Normal Calc + --- NaCl 3.5467E-38 4.9341E-37 -1.3912E+01 | Normal Calc + --- O2 1.5446E-49 0.0000E+00 6.2470E+01 | Skipped: IC = 0 and DG >0: 6.247E+01 + --- Cl- 2.2314E-01 5.9899E-10 -9.7340E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.9570E-09 8.8803E-09 -1.3613E+01 | Normal calc: diag adjusted from 1.53294e+09 to 1.53294e+09 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 0 1.2035E-08 3.1133E-10-1.1724E-08 | minor species alternative calc - --- H2O 0 3.7639E-18 3.7639E-16 3.7263E-16 | minor species alternative calc - --- NaCl 0 8.4215E-39 8.4215E-37 8.3373E-37 | minor species alternative calc - --- O2 0 3.5602E-43 3.5602E-48-3.5602E-43 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01-3.7646E-10 | Normal Major Calc - --- H2 1 1.9439E-09 1.0778E-08 8.8339E-09 | Normal Major Calc + --- H+ 1 2.1105E-09 1.9360E-09-1.7444E-10 | Line Search reduced step size from -1.82441e-10 to -1.74437e-10 + --- H2O 0 2.2562E-21 2.2562E-19 2.2336E-19 | minor species alternative calc + --- NaCl 0 3.5467E-38 3.5467E-36 3.5112E-36 | minor species alternative calc + --- O2 0 1.5446E-49 1.5446E-54-1.5446E-49 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 5.9899E-10 | Normal Major Calc + --- H2 1 1.9570E-09 1.0837E-08 8.8803E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 3.7646E-10 | - --- Na+ c 2.2314E-01 2.2314E-01-3.7646E-10 | - --- H2O(L) c 2.0000E+00 2.0000E+00-5.9443E-09 | - --- OH- c 1.2035E-08 3.1133E-10-1.1724E-08 | - --- OH c 3.8879E-09 2.1556E-08 1.7668E-08 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-5.9899E-10 | + --- Na+ c 2.2314E-01 2.2314E-01 5.9899E-10 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.7586E-08 | + --- OH- c 2.1105E-09 1.9360E-09-1.7444E-10 | + --- OH c 3.9141E-09 2.1675E-08 1.7761E-08 | --- 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 = -1.2127713283534E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713284667E+03 - --- subroutine FORCE: Beginning Slope = -1.63279e-07 - --- subroutine FORCE: End Slope = -3.21957e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283774E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713284693E+03 + --- subroutine FORCE: Beginning Slope = -1.20917e-07 + --- subroutine FORCE: End Slope = -7.5289e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1288,29 +1274,28 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.203483E-08 3.113331E-10 -1.070020E+02 -1.106567E+02 - --- OH 3.887851E-09 2.155563E-08 -1.122387E+02 -1.105260E+02 + --- OH- 2.110454E-09 1.936017E-09 -1.087429E+02 -1.088292E+02 + --- OH 3.914051E-09 2.167461E-08 -1.122320E+02 -1.105205E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 0 1.203483E-08 3.113331E-10 -1.334651E+01 -1.700121E+01 3.654697E+00 -3.654697E+00 - --- H2O 0 3.763899E-18 3.763899E-16 -1.617691E+02 -1.571639E+02 -3.776587E+01 -3.316070E+01 - --- NaCl 0 8.421545E-39 8.421545E-37 -1.898663E+02 -1.852611E+02 -1.534950E+01 -1.074433E+01 - --- O2 0 3.560203E-43 3.560203E-48 -1.238013E+02 -1.353142E+02 7.714719E+01 5.878314E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 6.117716E-09 -1.082023E-07 - --- H2 1 1.943926E-09 1.077782E-08 -3.716207E+01 -3.544929E+01 -1.363307E+01 -8.494728E+00 - --- Norms of Delta G(): 3.608502E+01 2.815448E+01 + --- H+ 1 2.110454E-09 1.936017E-09 -1.508741E+01 -1.517368E+01 1.728930E-01 3.525727E-04 + --- H2O 0 2.256174E-21 2.256174E-19 -1.691887E+02 -1.645835E+02 -4.518541E+01 -4.058024E+01 + --- NaCl 0 3.546703E-38 3.546703E-36 -1.884285E+02 -1.838233E+02 -1.391169E+01 -9.306522E+00 + --- O2 0 1.544580E-49 1.544580E-54 -1.384519E+02 -1.499648E+02 6.246975E+01 4.411055E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 -9.733981E-09 3.011526E-08 + --- H2 1 1.957026E-09 1.083730E-08 -3.715536E+01 -3.544379E+01 -1.361292E+01 -8.478216E+00 + --- Norms of Delta G(): 3.246297E+01 2.500329E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462888E+00 --- air = 4.0000000E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283534E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713284667E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713283774E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713284693E+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: H+ --- Equilibrium check for major species: H+ failed ============================================================================================================== @@ -1319,36 +1304,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 3.1133E-10 5.6891E-10 -3.6547E+00 | Normal calc: diag adjusted from 6.42399e+09 to 6.42399e+09 due to act coeff - --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc - --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc - --- O2 3.5602E-48 0.0000E+00 5.8783E+01 | Skipped: IC = 0 and DG >0: 5.878E+01 - --- Cl- 2.2314E-01 6.6584E-09 -1.0820E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.0778E-08 3.0518E-08 -8.4947E+00 | Normal calc: diag adjusted from 2.78349e+08 to 2.78349e+08 due to act coeff + --- H+ 1.9360E-09 -3.4129E-13 3.5257E-04 | Normal calc: diag adjusted from 1.03305e+09 to 1.03305e+09 due to act coeff + --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc + --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc + --- O2 1.5446E-54 0.0000E+00 4.4111E+01 | Skipped: IC = 0 and DG >0: 4.411E+01 + --- Cl- 2.2314E-01 -1.8532E-09 3.0115E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.0837E-08 3.0627E-08 -8.4782E+00 | Normal calc: diag adjusted from 2.76822e+08 to 2.76822e+08 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 3.1133E-10 8.8025E-10 5.6891E-10 | Normal Major Calc - --- H2O 0 3.7639E-16 3.7639E-16 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-37 8.4215E-37 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-48 3.5602E-48 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 6.6584E-09 | Normal Major Calc - --- H2 1 1.0778E-08 4.1296E-08 3.0518E-08 | Normal Major Calc + --- H+ 1 1.9360E-09 1.9357E-09-3.4126E-13 | Line Search reduced step size from -3.41293e-13 to -3.41263e-13 + --- H2O 0 2.2562E-19 2.2562E-19 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-36 3.5467E-36 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-54 1.5446E-54 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-1.8532E-09 | Normal Major Calc + --- H2 1 1.0837E-08 4.1464E-08 3.0627E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-6.6584E-09 | - --- Na+ c 2.2314E-01 2.2314E-01 6.6584E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-6.1605E-08 | - --- OH- c 3.1133E-10 8.8025E-10 5.6891E-10 | - --- OH c 2.1556E-08 8.2592E-08 6.1036E-08 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 1.8532E-09 | + --- Na+ c 2.2314E-01 2.2314E-01-1.8532E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-6.1254E-08 | + --- OH- c 1.9360E-09 1.9357E-09-3.4126E-13 | + --- OH c 2.1675E-08 8.2929E-08 6.1254E-08 | --- 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 = -1.2127713284667E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713286524E+03 - --- subroutine FORCE: Beginning Slope = -2.61323e-07 - --- subroutine FORCE: End Slope = -1.37157e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284693E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713286539E+03 + --- subroutine FORCE: Beginning Slope = -2.59662e-07 + --- subroutine FORCE: End Slope = -1.36373e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1357,24 +1342,24 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 3.113331E-10 8.802473E-10 -1.106567E+02 -1.096174E+02 - --- OH 2.155563E-08 8.259205E-08 -1.105260E+02 -1.091827E+02 + --- OH- 1.936017E-09 1.935676E-09 -1.088292E+02 -1.088294E+02 + --- OH 2.167461E-08 8.292861E-08 -1.105205E+02 -1.091786E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 3.113331E-10 8.802473E-10 -1.700121E+01 -1.596187E+01 -3.654697E+00 -1.576018E+00 - --- H2O 0 3.763899E-16 3.763899E-16 -1.571639E+02 -1.571639E+02 -3.316070E+01 -3.316070E+01 - --- NaCl 0 8.421545E-37 8.421545E-37 -1.852611E+02 -1.852611E+02 -1.074433E+01 -1.074433E+01 - --- O2 0 3.560203E-48 3.560203E-48 -1.353142E+02 -1.353142E+02 5.878314E+01 5.341004E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 -1.082023E-07 1.174712E-07 - --- H2 1 1.077782E-08 4.129603E-08 -3.544929E+01 -3.410602E+01 -8.494728E+00 -4.464900E+00 - --- Norms of Delta G(): 2.815448E+01 2.610914E+01 + --- H+ 1 1.936017E-09 1.935676E-09 -1.517368E+01 -1.517386E+01 3.525727E-04 1.208400E-07 + --- H2O 0 2.256174E-19 2.256174E-19 -1.645835E+02 -1.645835E+02 -4.058024E+01 -4.058024E+01 + --- NaCl 0 3.546703E-36 3.546703E-36 -1.838233E+02 -1.838233E+02 -9.306522E+00 -9.306522E+00 + --- O2 0 1.544580E-54 1.544580E-54 -1.499648E+02 -1.499648E+02 4.411055E+01 3.874319E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 3.011526E-08 1.110563E-07 + --- H2 1 1.083730E-08 4.146430E-08 -3.544379E+01 -3.410195E+01 -8.478216E+00 -4.452700E+00 + --- Norms of Delta G(): 2.500329E+01 2.328887E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462887E+00 --- air = 4.0000001E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284667E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713286524E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713284693E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713286539E+03 --- Increment counter increased, step is accepted: 11 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1386,36 +1371,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 8.8025E-10 6.9364E-10 -1.5760E+00 | Normal calc: diag adjusted from 2.27209e+09 to 2.27209e+09 due to act coeff - --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc - --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc - --- O2 3.5602E-48 0.0000E+00 5.3410E+01 | Skipped: IC = 0 and DG >0: 5.341E+01 - --- Cl- 2.2314E-01 -7.2287E-09 1.1747E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 4.1296E-08 6.1461E-08 -4.4649E+00 | Normal calc: diag adjusted from 7.26462e+07 to 7.26462e+07 due to act coeff + --- H+ 1.9357E-09 -1.1695E-16 1.2084E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc + --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc + --- O2 1.5446E-54 0.0000E+00 3.8743E+01 | Skipped: IC = 0 and DG >0: 3.874E+01 + --- Cl- 2.2314E-01 -6.8340E-09 1.1106E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 4.1464E-08 6.1543E-08 -4.4527E+00 | Normal calc: diag adjusted from 7.23514e+07 to 7.23514e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 8.8025E-10 1.5739E-09 6.9364E-10 | Normal Major Calc - --- H2O 0 3.7639E-16 3.7639E-16 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-37 8.4215E-37 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-48 3.5602E-48 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-7.2287E-09 | Normal Major Calc - --- H2 1 4.1296E-08 1.0276E-07 6.1461E-08 | Normal Major Calc + --- H+ 1 1.9357E-09 1.9357E-09-1.1695E-16 | Normal Major Calc + --- H2O 0 2.2562E-19 2.2562E-19 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-36 3.5467E-36 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-54 1.5446E-54 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-6.8340E-09 | Normal Major Calc + --- H2 1 4.1464E-08 1.0301E-07 6.1543E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 7.2287E-09 | - --- Na+ c 2.2314E-01 2.2314E-01-7.2287E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.2362E-07 | - --- OH- c 8.8025E-10 1.5739E-09 6.9364E-10 | - --- OH c 8.2592E-08 2.0551E-07 1.2292E-07 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 6.8340E-09 | + --- Na+ c 2.2314E-01 2.2314E-01-6.8340E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.2309E-07 | + --- OH- c 1.9357E-09 1.9357E-09-1.1695E-16 | + --- OH c 8.2929E-08 2.0601E-07 1.2309E-07 | --- 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 = -1.2127713286524E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288309E+03 - --- subroutine FORCE: Beginning Slope = -2.7551e-07 - --- subroutine FORCE: End Slope = -1.06621e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713286539E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288314E+03 + --- subroutine FORCE: Beginning Slope = -2.74031e-07 + --- subroutine FORCE: End Slope = -1.06026e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1424,24 +1409,24 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 8.802473E-10 1.573890E-09 -1.096174E+02 -1.090363E+02 - --- OH 8.259205E-08 2.055138E-07 -1.091827E+02 -1.082711E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 8.292861E-08 2.060140E-07 -1.091786E+02 -1.082687E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 8.802473E-10 1.573890E-09 -1.596187E+01 -1.538076E+01 -1.576018E+00 -4.138124E-01 - --- H2O 0 3.763899E-16 3.763899E-16 -1.571639E+02 -1.571639E+02 -3.316070E+01 -3.316070E+01 - --- NaCl 0 8.421545E-37 8.421545E-37 -1.852611E+02 -1.852611E+02 -1.074433E+01 -1.074433E+01 - --- O2 0 3.560203E-48 3.560203E-48 -1.353142E+02 -1.353142E+02 5.341004E+01 4.976364E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.174712E-07 2.311682E-07 - --- H2 1 4.129603E-08 1.027569E-07 -3.410602E+01 -3.319442E+01 -4.464900E+00 -1.730101E+00 - --- Norms of Delta G(): 2.610914E+01 2.481484E+01 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 1.208400E-07 2.056100E-07 + --- H2O 0 2.256174E-19 2.256174E-19 -1.645835E+02 -1.645835E+02 -4.058024E+01 -4.058024E+01 + --- NaCl 0 3.546703E-36 3.546703E-36 -1.838233E+02 -1.838233E+02 -9.306522E+00 -9.306522E+00 + --- O2 0 1.544580E-54 1.544580E-54 -1.499648E+02 -1.499648E+02 3.874319E+01 3.510334E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.110563E-07 2.231676E-07 + --- H2 1 4.146430E-08 1.030070E-07 -3.410195E+01 -3.319199E+01 -4.452700E+00 -1.722808E+00 + --- Norms of Delta G(): 2.328887E+01 2.224327E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462886E+00 --- air = 4.0000003E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713286524E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288309E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713286539E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288314E+03 --- Increment counter increased, step is accepted: 12 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1453,36 +1438,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.5739E-09 3.2565E-10 -4.1381E-01 | Normal calc: diag adjusted from 1.27074e+09 to 1.27074e+09 due to act coeff - --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc - --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc - --- O2 3.5602E-48 0.0000E+00 4.9764E+01 | Skipped: IC = 0 and DG >0: 4.976E+01 - --- Cl- 2.2314E-01 -1.4225E-08 2.3117E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.0276E-07 5.9260E-08 -1.7301E+00 | Normal calc: diag adjusted from 2.91951e+07 to 2.91951e+07 due to act coeff + --- H+ 1.9357E-09 -1.9900E-16 2.0561E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc + --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc + --- O2 1.5446E-54 0.0000E+00 3.5103E+01 | Skipped: IC = 0 and DG >0: 3.510E+01 + --- Cl- 2.2314E-01 -1.3733E-08 2.2317E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.0301E-07 5.9154E-08 -1.7228E+00 | Normal calc: diag adjusted from 2.91242e+07 to 2.91242e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.5739E-09 1.8995E-09 3.2565E-10 | Normal Major Calc - --- H2O 0 3.7639E-16 3.7639E-16 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-37 8.4215E-37 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-48 3.5602E-48 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-1.4225E-08 | Normal Major Calc - --- H2 1 1.0276E-07 1.6202E-07 5.9260E-08 | Normal Major Calc + --- H+ 1 1.9357E-09 1.9357E-09-1.9900E-16 | Line Search reduced step size from -1.98997e-16 to -1.98997e-16 + --- H2O 0 2.2562E-19 2.2562E-19 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-36 3.5467E-36 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-54 1.5446E-54 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-1.3733E-08 | Normal Major Calc + --- H2 1 1.0301E-07 1.6216E-07 5.9154E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 1.4225E-08 | - --- Na+ c 2.2314E-01 2.2314E-01-1.4225E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.1885E-07 | - --- OH- c 1.5739E-09 1.8995E-09 3.2565E-10 | - --- OH c 2.0551E-07 3.2403E-07 1.1852E-07 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 1.3733E-08 | + --- Na+ c 2.2314E-01 2.2314E-01-1.3733E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.1831E-07 | + --- OH- c 1.9357E-09 1.9357E-09-1.9900E-16 | + --- OH c 2.0601E-07 3.2432E-07 1.1831E-07 | --- 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 = -1.2127713288309E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288899E+03 - --- subroutine FORCE: Beginning Slope = -1.0266e-07 - --- subroutine FORCE: End Slope = -2.15887e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288314E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288900E+03 + --- subroutine FORCE: Beginning Slope = -1.01911e-07 + --- subroutine FORCE: End Slope = -2.13802e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1491,24 +1476,24 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.573890E-09 1.899538E-09 -1.090363E+02 -1.088482E+02 - --- OH 2.055138E-07 3.240337E-07 -1.082711E+02 -1.078158E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 2.060140E-07 3.243215E-07 -1.082687E+02 -1.078149E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.573890E-09 1.899538E-09 -1.538076E+01 -1.519270E+01 -4.138124E-01 -3.769184E-02 - --- H2O 0 3.763899E-16 3.763899E-16 -1.571639E+02 -1.571639E+02 -3.316070E+01 -3.316070E+01 - --- NaCl 0 8.421545E-37 8.421545E-37 -1.852611E+02 -1.852611E+02 -1.074433E+01 -1.074433E+01 - --- O2 0 3.560203E-48 3.560203E-48 -1.353142E+02 -1.353142E+02 4.976364E+01 4.794230E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.311682E-07 2.187851E-07 - --- H2 1 1.027569E-07 1.620168E-07 -3.319442E+01 -3.273908E+01 -1.730101E+00 -3.640982E-01 - --- Norms of Delta G(): 2.481484E+01 2.419942E+01 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 2.056100E-07 1.119309E-07 + --- H2O 0 2.256174E-19 2.256174E-19 -1.645835E+02 -1.645835E+02 -4.058024E+01 -4.058024E+01 + --- NaCl 0 3.546703E-36 3.546703E-36 -1.838233E+02 -1.838233E+02 -9.306522E+00 -9.306522E+00 + --- O2 0 1.544580E-54 1.544580E-54 -1.499648E+02 -1.499648E+02 3.510334E+01 3.328817E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.231676E-07 2.145047E-07 + --- H2 1 1.030070E-07 1.621608E-07 -3.319199E+01 -3.273820E+01 -1.722808E+00 -3.614342E-01 + --- Norms of Delta G(): 2.224327E+01 2.176235E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462885E+00 --- air = 4.0000005E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288309E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288899E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288314E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288900E+03 --- Increment counter increased, step is accepted: 13 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1522,36 +1507,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8995E-09 3.5799E-11 -3.7692E-02 | Normal calc: diag adjusted from 1.05289e+09 to 1.05289e+09 due to act coeff - --- H2O 3.7639E-16 1.2481E-14 -3.3161E+01 | Normal Calc - --- NaCl 8.4215E-37 9.0484E-36 -1.0744E+01 | Normal Calc - --- O2 3.5602E-48 0.0000E+00 4.7942E+01 | Skipped: IC = 0 and DG >0: 4.794E+01 - --- Cl- 2.2314E-01 -1.3463E-08 2.1879E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.6202E-07 1.9663E-08 -3.6410E-01 | Normal calc: diag adjusted from 1.85166e+07 to 1.85166e+07 due to act coeff + --- H+ 1.9357E-09 -1.0833E-16 1.1193E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-19 9.1556E-18 -4.0580E+01 | Normal Calc + --- NaCl 3.5467E-36 3.3007E-35 -9.3065E+00 | Normal Calc + --- O2 1.5446E-54 0.0000E+00 3.3288E+01 | Skipped: IC = 0 and DG >0: 3.329E+01 + --- Cl- 2.2314E-01 -1.3200E-08 2.1450E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.6216E-07 1.9537E-08 -3.6143E-01 | Normal calc: diag adjusted from 1.85002e+07 to 1.85002e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8995E-09 1.9353E-09 3.5799E-11 | Normal Major Calc - --- H2O 0 3.7639E-16 3.7639E-14 3.7263E-14 | minor species alternative calc - --- NaCl 0 8.4215E-37 8.4215E-35 8.3373E-35 | minor species alternative calc - --- O2 0 3.5602E-48 3.5602E-53-3.5602E-48 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01-1.3463E-08 | Line Search reduced step size from -1.34632e-08 to -1.34632e-08 - --- H2 1 1.6202E-07 1.8168E-07 1.9663E-08 | Normal Major Calc + --- H+ 1 1.9357E-09 1.9357E-09-1.0833E-16 | Normal Major Calc + --- H2O 0 2.2562E-19 2.2562E-17 2.2336E-17 | minor species alternative calc + --- NaCl 0 3.5467E-36 3.5467E-34 3.5112E-34 | minor species alternative calc + --- O2 0 1.5446E-54 1.5446E-59-1.5446E-54 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01-1.3200E-08 | Normal Major Calc + --- H2 1 1.6216E-07 1.8170E-07 1.9537E-08 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 1.3463E-08 | - --- Na+ c 2.2314E-01 2.2314E-01-1.3463E-08 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.9363E-08 | - --- OH- c 1.8995E-09 1.9353E-09 3.5799E-11 | - --- OH c 3.2403E-07 3.6336E-07 3.9327E-08 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 1.3200E-08 | + --- Na+ c 2.2314E-01 2.2314E-01-1.3200E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-3.9074E-08 | + --- OH- c 1.9357E-09 1.9357E-09-1.0833E-16 | + --- OH c 3.2432E-07 3.6340E-07 3.9074E-08 | --- 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 = -1.2127713288899E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288900E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288936E+03 - --- subroutine FORCE: Beginning Slope = -7.16198e-09 - --- subroutine FORCE: End Slope = -4.03298e-10 + --- subroutine FORCE: Beginning Slope = -7.06128e-09 + --- subroutine FORCE: End Slope = -3.94019e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1560,23 +1545,23 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.899538E-09 1.935336E-09 -1.088482E+02 -1.088296E+02 - --- OH 3.240337E-07 3.633604E-07 -1.078158E+02 -1.077012E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.243215E-07 3.633952E-07 -1.078149E+02 -1.077011E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.899538E-09 1.935336E-09 -1.519270E+01 -1.517403E+01 -3.769184E-02 -3.508378E-04 - --- H2O 0 3.763899E-16 3.763899E-14 -1.571639E+02 -1.525588E+02 -3.316070E+01 -2.855553E+01 - --- NaCl 0 8.421545E-37 8.421545E-35 -1.852611E+02 -1.806559E+02 -1.074433E+01 -6.139162E+00 - --- O2 0 3.560203E-48 3.560203E-53 -1.353142E+02 -1.468272E+02 4.794230E+01 3.597118E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.187851E-07 7.173198E-08 - --- H2 1 1.620168E-07 1.816802E-07 -3.273908E+01 -3.262454E+01 -3.640982E-01 -2.045531E-02 - --- Norms of Delta G(): 2.419942E+01 1.891663E+01 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 1.119309E-07 -6.667364E-08 + --- H2O 0 2.256174E-19 2.256174E-17 -1.645835E+02 -1.599783E+02 -4.058024E+01 -3.597507E+01 + --- NaCl 0 3.546703E-36 3.546703E-34 -1.838233E+02 -1.792181E+02 -9.306522E+00 -4.701352E+00 + --- O2 0 1.544580E-54 1.544580E-59 -1.499648E+02 -1.614777E+02 3.328817E+01 2.132022E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.145047E-07 7.084485E-08 + --- H2 1 1.621608E-07 1.816976E-07 -3.273820E+01 -3.262444E+01 -3.614342E-01 -2.016794E-02 + --- Norms of Delta G(): 2.176235E+01 1.717974E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462884E+00 --- air = 4.0000005E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288899E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288900E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2127713288936E+03 --- Increment counter increased, step is accepted: 14 --- Normal element abundance check - passed @@ -1590,27 +1575,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9353E-09 3.3949E-13 -3.5084E-04 | Normal calc: diag adjusted from 1.03341e+09 to 1.03341e+09 due to act coeff - --- H2O 3.7639E-14 1.0748E-12 -2.8556E+01 | Normal calc: diag adjusted from 2.65682e+13 to 2.65682e+13 due to act coeff - --- NaCl 8.4215E-35 5.1701E-34 -6.1392E+00 | Normal Calc - --- O2 3.5602E-53 0.0000E+00 3.5971E+01 | Skipped: IC = 0 and DG >0: 3.597E+01 - --- Cl- 2.2314E-01 -4.4141E-09 7.1732E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.8168E-07 1.2388E-09 -2.0455E-02 | Normal calc: diag adjusted from 1.65125e+07 to 1.65125e+07 due to act coeff + --- H+ 1.9357E-09 6.4529E-17 -6.6674E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-17 8.1166E-16 -3.5975E+01 | Normal Calc + --- NaCl 3.5467E-34 1.6674E-33 -4.7014E+00 | Normal Calc + --- O2 1.5446E-59 0.0000E+00 2.1320E+01 | Skipped: IC = 0 and DG >0: 2.132E+01 + --- Cl- 2.2314E-01 -4.3595E-09 7.0845E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.8170E-07 1.2215E-09 -2.0168E-02 | Normal calc: diag adjusted from 1.65109e+07 to 1.65109e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9353E-09 1.9357E-09 3.3949E-13 | Normal Major Calc - --- H2O 0 3.7639E-14 3.7639E-14 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-35 8.4215E-35 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-53 3.5602E-53 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-4.4141E-09 | Line Search reduced step size from -4.41412e-09 to -4.41412e-09 - --- H2 1 1.8168E-07 1.8292E-07 1.2388E-09 | Normal Major Calc + --- H+ 1 1.9357E-09 1.9357E-09 6.4529E-17 | Normal Major Calc + --- H2O 0 2.2562E-17 2.2562E-17 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-34 3.5467E-34 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-59 1.5446E-59 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-4.3595E-09 | Normal Major Calc + --- H2 1 1.8170E-07 1.8292E-07 1.2215E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 4.4141E-09 | - --- Na+ c 2.2314E-01 2.2314E-01-4.4141E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-2.4779E-09 | - --- OH- c 1.9353E-09 1.9357E-09 3.3949E-13 | - --- OH c 3.6336E-07 3.6584E-07 2.4776E-09 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 4.3595E-09 | + --- Na+ c 2.2314E-01 2.2314E-01-4.3595E-09 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.4430E-09 | + --- OH- c 1.9357E-09 1.9357E-09 6.4529E-17 | + --- OH c 3.6340E-07 3.6584E-07 2.4430E-09 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1618,8 +1603,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288936E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- subroutine FORCE: Beginning Slope = -2.534e-11 - --- subroutine FORCE: End Slope = -8.60371e-14 + --- subroutine FORCE: Beginning Slope = -2.46352e-11 + --- subroutine FORCE: End Slope = -8.24752e-14 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1628,16 +1613,16 @@ VCS CALCULATION METHOD --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935336E-09 1.935676E-09 -1.088296E+02 -1.088294E+02 - --- OH 3.633604E-07 3.658379E-07 -1.077012E+02 -1.076944E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.633952E-07 3.658381E-07 -1.077011E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935336E-09 1.935676E-09 -1.517403E+01 -1.517386E+01 -3.508378E-04 -7.778509E-08 - --- H2O 0 3.763899E-14 3.763899E-14 -1.525588E+02 -1.525588E+02 -2.855553E+01 -2.855553E+01 - --- NaCl 0 8.421545E-35 8.421545E-35 -1.806559E+02 -1.806559E+02 -6.139162E+00 -6.139162E+00 - --- O2 0 3.560203E-53 3.560203E-53 -1.468272E+02 -1.468272E+02 3.597118E+01 3.594400E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 7.173198E-08 4.496158E-09 - --- H2 1 1.816802E-07 1.829190E-07 -3.262454E+01 -3.261774E+01 -2.045531E-02 -6.943728E-05 - --- Norms of Delta G(): 1.891663E+01 1.890802E+01 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -6.667364E-08 -4.644511E-08 + --- H2O 0 2.256174E-17 2.256174E-17 -1.599783E+02 -1.599783E+02 -3.597507E+01 -3.597507E+01 + --- NaCl 0 3.546703E-34 3.546703E-34 -1.792181E+02 -1.792181E+02 -4.701352E+00 -4.701352E+00 + --- O2 0 1.544580E-59 1.544580E-59 -1.614777E+02 -1.614777E+02 2.132022E+01 2.129342E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 7.084485E-08 4.429410E-09 + --- H2 1 1.816976E-07 1.829191E-07 -3.262444E+01 -3.261774E+01 -2.016794E-02 -6.750447E-05 + --- Norms of Delta G(): 1.717974E+01 1.717420E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462884E+00 @@ -1657,27 +1642,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 7.5283E-17 -7.7785E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 3.7639E-14 1.0748E-12 -2.8556E+01 | Normal calc: diag adjusted from 2.65682e+13 to 2.65682e+13 due to act coeff - --- NaCl 8.4215E-35 5.1701E-34 -6.1392E+00 | Normal Calc - --- O2 3.5602E-53 0.0000E+00 3.5944E+01 | Skipped: IC = 0 and DG >0: 3.594E+01 - --- Cl- 2.2314E-01 -2.7668E-10 4.4962E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.8292E-07 4.2338E-12 -6.9437E-05 | Normal calc: diag adjusted from 1.64007e+07 to 1.64007e+07 due to act coeff + --- H+ 1.9357E-09 4.4951E-17 -4.6445E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-17 8.1166E-16 -3.5975E+01 | Normal Calc + --- NaCl 3.5467E-34 1.6674E-33 -4.7014E+00 | Normal Calc + --- O2 1.5446E-59 0.0000E+00 2.1293E+01 | Skipped: IC = 0 and DG >0: 2.129E+01 + --- Cl- 2.2314E-01 -2.7257E-10 4.4294E-09 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.8292E-07 4.1160E-12 -6.7504E-05 | Normal calc: diag adjusted from 1.64007e+07 to 1.64007e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 7.5283E-17 | Line Search reduced step size from 7.52834e-17 to 7.52833e-17 - --- H2O 0 3.7639E-14 3.7639E-14 0.0000E+00 | minor species not considered - --- NaCl 0 8.4215E-35 8.4215E-35 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-53 3.5602E-53 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-2.7668E-10 | Line Search reduced step size from -2.76677e-10 to -2.76676e-10 - --- H2 1 1.8292E-07 1.8292E-07 4.2338E-12 | Normal Major Calc + --- H+ 1 1.9357E-09 1.9357E-09 4.4951E-17 | Normal Major Calc + --- H2O 0 2.2562E-17 2.2562E-17 0.0000E+00 | minor species not considered + --- NaCl 0 3.5467E-34 3.5467E-34 0.0000E+00 | minor species not considered + --- O2 0 1.5446E-59 1.5446E-59 0.0000E+00 | minor species not considered + --- Cl- 1 2.2314E-01 2.2314E-01-2.7257E-10 | Normal Major Calc + --- H2 1 1.8292E-07 1.8292E-07 4.1160E-12 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 2.7668E-10 | - --- Na+ c 2.2314E-01 2.2314E-01-2.7668E-10 | - --- H2O(L) c 2.0000E+00 2.0000E+00-8.4677E-12 | - --- OH- c 1.9357E-09 1.9357E-09 7.5283E-17 | - --- OH c 3.6584E-07 3.6585E-07 8.4676E-12 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 2.7257E-10 | + --- Na+ c 2.2314E-01 2.2314E-01-2.7257E-10 | + --- H2O(L) c 2.0000E+00 2.0000E+00-8.2319E-12 | + --- OH- c 1.9357E-09 1.9357E-09 4.4951E-17 | + --- OH c 3.6584E-07 3.6585E-07 8.2319E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -1685,8 +1670,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- subroutine FORCE: Beginning Slope = -2.95227e-16 - --- subroutine FORCE: End Slope = -1.19005e-20 + --- subroutine FORCE: Beginning Slope = -2.79052e-16 + --- subroutine FORCE: End Slope = -1.12613e-20 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1696,15 +1681,15 @@ VCS CALCULATION METHOD --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658379E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- OH 3.658381E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -7.778509E-08 -3.289841E-09 - --- H2O 0 3.763899E-14 3.763899E-14 -1.525588E+02 -1.525588E+02 -2.855553E+01 -2.855553E+01 - --- NaCl 0 8.421545E-35 8.421545E-35 -1.806559E+02 -1.806559E+02 -6.139162E+00 -6.139162E+00 - --- O2 0 3.560203E-53 3.560203E-53 -1.468272E+02 -1.468272E+02 3.594400E+01 3.594391E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 4.496158E-09 1.536193E-11 - --- H2 1 1.829190E-07 1.829232E-07 -3.261774E+01 -3.261772E+01 -6.943728E-05 -1.806882E-09 - --- Norms of Delta G(): 1.890802E+01 1.890799E+01 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -4.644511E-08 -3.241240E-09 + --- H2O 0 2.256174E-17 2.256174E-17 -1.599783E+02 -1.599783E+02 -3.597507E+01 -3.597507E+01 + --- NaCl 0 3.546703E-34 3.546703E-34 -1.792181E+02 -1.792181E+02 -4.701352E+00 -4.701352E+00 + --- O2 0 1.544580E-59 1.544580E-59 -1.614777E+02 -1.614777E+02 2.129342E+01 2.129333E+01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 4.429410E-09 1.492140E-11 + --- H2 1 1.829191E-07 1.829232E-07 -3.261774E+01 -3.261772E+01 -6.750447E-05 -1.747850E-09 + --- Norms of Delta G(): 1.717420E+01 1.717418E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462884E+00 @@ -1727,26 +1712,26 @@ VCS CALCULATION METHOD --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 3.7639E-14 3.7639E-12 3.7263E-12 | minor species alternative calc - --- NaCl 0 8.4215E-35 8.4215E-33 8.3373E-33 | minor species alternative calc - --- O2 0 3.5602E-53 3.5602E-58-3.5602E-53 | minor species alternative calc + --- H2O 0 2.2562E-17 2.2562E-15 2.2336E-15 | minor species alternative calc + --- NaCl 0 3.5467E-34 3.5467E-32 3.5112E-32 | minor species alternative calc + --- O2 0 1.5446E-59 1.5446E-64-1.5446E-59 | minor species alternative calc --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-8.3373E-33 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-3.5112E-32 | --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-12 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-15 | --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 1.4241E-52 | + --- OH c 3.6585E-07 3.6585E-07 6.1783E-59 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288938E+03 - --- subroutine FORCE: Beginning Slope = -1.06405e-10 - --- subroutine FORCE: End Slope = -8.92453e-11 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- subroutine FORCE: Beginning Slope = -8.03543e-14 + --- subroutine FORCE: End Slope = -7.00682e-14 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1758,13 +1743,13 @@ VCS CALCULATION METHOD --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.289841E-09 -3.281130E-09 - --- H2O 0 3.763899E-14 3.763899E-12 -1.525588E+02 -1.479536E+02 -2.855553E+01 -2.395036E+01 - --- NaCl 0 8.421545E-35 8.421545E-33 -1.806559E+02 -1.760508E+02 -6.139162E+00 -1.533992E+00 - --- O2 0 3.560203E-53 3.560203E-58 -1.468272E+02 -1.583401E+02 3.594391E+01 2.443098E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.536193E-11 2.211209E-11 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.806882E-09 -1.808161E-09 - --- Norms of Delta G(): 1.890799E+01 1.398121E+01 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.241240E-09 -3.241240E-09 + --- H2O 0 2.256174E-17 2.256174E-15 -1.599783E+02 -1.553731E+02 -3.597507E+01 -3.136990E+01 + --- NaCl 0 3.546703E-34 3.546703E-32 -1.792181E+02 -1.746130E+02 -4.701352E+00 -9.618141E-02 + --- O2 0 1.544580E-59 1.544580E-64 -1.614777E+02 -1.729907E+02 2.129333E+01 9.780409E+00 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.492140E-11 1.493561E-11 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.747850E-09 -1.747850E-09 + --- Norms of Delta G(): 1.717418E+01 1.341477E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462884E+00 @@ -1772,7 +1757,7 @@ VCS CALCULATION METHOD --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713288938E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 --- Increment counter increased, step is accepted: 17 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1786,26 +1771,26 @@ VCS CALCULATION METHOD --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 3.7639E-12 3.7639E-10 3.7263E-10 | minor species alternative calc - --- NaCl 0 8.4215E-33 3.9048E-32 3.0626E-32 | minor species alternative calc - --- O2 0 3.5602E-58 3.5602E-63-3.5602E-58 | minor species alternative calc + --- H2O 0 2.2562E-15 2.2562E-13 2.2336E-13 | minor species alternative calc + --- NaCl 0 3.5467E-32 3.9048E-32 3.5807E-33 | minor species alternative calc + --- O2 0 1.5446E-64 1.5446E-66-1.5291E-64 | minor species alternative calc --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-3.0626E-32 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-3.5807E-33 | --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-10 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-13 | --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 1.4241E-57 | + --- OH c 3.6585E-07 3.6585E-07 6.1165E-64 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288938E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713289013E+03 - --- subroutine FORCE: Beginning Slope = -8.92453e-09 - --- subroutine FORCE: End Slope = -7.20852e-09 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- subroutine FORCE: Beginning Slope = -7.00682e-12 + --- subroutine FORCE: End Slope = -5.9782e-12 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1817,21 +1802,21 @@ VCS CALCULATION METHOD --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.281130E-09 -2.411184E-09 - --- H2O 0 3.763899E-12 3.763899E-10 -1.479536E+02 -1.433484E+02 -2.395036E+01 -1.934519E+01 - --- NaCl 0 8.421545E-33 3.904774E-32 -1.760508E+02 -1.745168E+02 -1.533992E+00 -9.313794E-11 - --- O2 0 3.560203E-58 3.560203E-63 -1.583401E+02 -1.698530E+02 2.443098E+01 1.291806E+01 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 2.211209E-11 6.977388E-10 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.808161E-09 -1.936854E-09 - --- Norms of Delta G(): 1.398121E+01 9.496600E+00 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.241240E-09 -3.240714E-09 + --- H2O 0 2.256174E-15 2.256174E-13 -1.553731E+02 -1.507680E+02 -3.136990E+01 -2.676473E+01 + --- NaCl 0 3.546703E-32 3.904774E-32 -1.746130E+02 -1.745168E+02 -9.618141E-02 -5.684342E-14 + --- O2 0 1.544580E-64 1.544580E-66 -1.729907E+02 -1.775958E+02 9.780409E+00 5.175239E+00 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.493561E-11 1.534772E-11 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.747850E-09 -1.747964E-09 + --- Norms of Delta G(): 1.341477E+01 1.112904E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.4462884E+00 --- air = 4.0000005E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288938E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713289013E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288937E+03 --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1845,26 +1830,26 @@ VCS CALCULATION METHOD --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc - --- H2O 0 3.7639E-10 3.7639E-08 3.7263E-08 | minor species alternative calc + --- H2O 0 2.2562E-13 2.2562E-11 2.2336E-11 | minor species alternative calc --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc - --- O2 0 3.5602E-63 3.5602E-68-3.5602E-63 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | Normal Major Calc + --- O2 0 1.5446E-66 1.5446E-68-1.5291E-66 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-11 | --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 1.4241E-62 | + --- OH c 3.6585E-07 3.6585E-07 6.1165E-66 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289013E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- subroutine FORCE: Beginning Slope = -7.20852e-07 - --- subroutine FORCE: End Slope = -5.49251e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713288942E+03 + --- subroutine FORCE: Beginning Slope = -5.9782e-10 + --- subroutine FORCE: End Slope = -4.94959e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1876,216 +1861,207 @@ VCS CALCULATION METHOD --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -2.411184E-09 8.458291E-08 - --- H2O 0 3.763899E-10 3.763899E-08 -1.433484E+02 -1.387433E+02 -1.934519E+01 -1.474002E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.313794E-11 -9.408808E-09 - --- O2 0 3.560203E-63 3.560203E-68 -1.698530E+02 -1.813659E+02 1.291806E+01 1.405134E+00 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 6.977388E-10 6.825898E-08 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.936854E-09 -1.480788E-08 - --- Norms of Delta G(): 9.496600E+00 6.044867E+00 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.240714E-09 -3.188575E-09 + --- H2O 0 2.256174E-13 2.256174E-11 -1.507680E+02 -1.461628E+02 -2.676473E+01 -2.215956E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -5.684342E-14 -5.627498E-12 + --- O2 0 1.544580E-66 1.544580E-68 -1.775958E+02 -1.822010E+02 5.175239E+00 5.700684E-01 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.534772E-11 5.583445E-11 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.747964E-09 -1.755666E-09 + --- Norms of Delta G(): 1.112904E+01 9.049594E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462883E+00 + --- NaCl_electrolyte = 2.4462884E+00 + --- air = 4.0000005E+00 + --- NaCl(S) = 4.7768556E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288937E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713288942E+03 + --- Increment counter increased, step is accepted: 19 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: H2O failed + +============================================================================================================== + Iteration = 19, Iterations since last evaluation of optimal basis = 17 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc + --- H2O 0 2.2562E-11 2.2562E-09 2.2336E-09 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc + --- O2 0 1.5446E-68 8.7344E-69-6.7114E-69 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-09 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07 2.6846E-68 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288942E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713289355E+03 + --- subroutine FORCE: Beginning Slope = -4.94959e-08 + --- subroutine FORCE: End Slope = -3.92097e-08 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -3.188575E-09 2.026070E-09 + --- H2O 0 2.256174E-11 2.256174E-09 -1.461628E+02 -1.415576E+02 -2.215956E+01 -1.755439E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -5.627498E-12 -5.640288E-10 + --- O2 0 1.544580E-68 8.734397E-69 -1.822010E+02 -1.827711E+02 5.700684E-01 7.714789E-10 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 5.583445E-11 4.105615E-09 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.755666E-09 -2.527173E-09 + --- Norms of Delta G(): 9.049594E+00 7.166549E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462884E+00 --- air = 4.0000006E+00 --- NaCl(S) = 4.7768556E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289013E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- Increment counter increased, step is accepted: 19 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713288942E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713289355E+03 + --- Increment counter increased, step is accepted: 20 + --- Normal element abundance check - passed + --- Check for an optimum basis passed + --- Reevaluate major-minor status of noncomponents: + --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Equilibrium check for minor species: H2O failed + +============================================================================================================== + Iteration = 20, Iterations since last evaluation of optimal basis = 18 (all species) + --- vcs_RxnStepSizes not called because all majors have converged + --- Main Loop Treatment of each non-component species - Full Calculation: + --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc + --- H2O 0 2.2562E-09 2.2562E-07 2.2336E-07 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc + --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | Normal Major Calc + --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | Normal Major Calc + --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | + --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-07 | + --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | + --- OH c 3.6585E-07 3.6585E-07 0.0000E+00 | + --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | + -------------------------------------------------------------------------------- + --- Finished Main Loop + --- Subroutine vcs_dfe called for all species using tentative solution + --- Subroutine vcs_deltag called for all noncomponents + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289355E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713320408E+03 + --- subroutine FORCE: Beginning Slope = -3.92097e-06 + --- subroutine FORCE: End Slope = -2.89235e-06 + --- subroutine FORCE produced no adjustments, s2 < 0 + ------------------------------------------------------------------------------------------------------- + --- Summary of the Update (all species): + --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT + --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 + --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 2.000000E+00 1.999999E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 + --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 2.026070E-09 5.234902E-07 + --- H2O 0 2.256174E-09 2.256174E-07 -1.415576E+02 -1.369525E+02 -1.755439E+01 -1.294922E+01 + --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -5.640288E-10 -5.640433E-08 + --- O2 0 8.734397E-69 8.734397E-69 -1.827711E+02 -1.827711E+02 7.714789E-10 7.792363E-08 + --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 4.105615E-09 4.090845E-07 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -2.527173E-09 -7.967932E-08 + --- Norms of Delta G(): 7.166549E+00 5.286496E+00 + --- Phase_Name KMoles(after update) + --- -------------------------------------------------- + --- NaCl_electrolyte = 2.4462882E+00 + --- air = 4.0000008E+00 + --- NaCl(S) = 4.7768556E+00 + ------------------------------------------------------------------------------------------------------- + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713289355E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127713320408E+03 + --- Increment counter increased, step is accepted: 21 --- Normal element abundance check - passed --- Check for an optimum basis passed --- Reevaluate major-minor status of noncomponents: --- Equilibrium check for major species: H+ failed -============================================================================================================== - Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -8.1863E-17 8.4583E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 3.7639E-08 5.5480E-07 -1.4740E+01 | Normal calc: diag adjusted from 2.65682e+07 to 2.65682e+07 due to act coeff - --- NaCl 3.9048E-32 3.6739E-40 -9.4088E-09 | Normal Calc - --- O2 3.5602E-68 0.0000E+00 1.4051E+00 | Skipped: IC = 0 and DG >0: 1.405E+00 - --- Cl- 2.2314E-01 -4.2004E-09 6.8259E-08 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff - --- H2 1.8292E-07 9.0290E-16 -1.4808E-08 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09-8.1863E-17 | Line Search reduced step size from -8.18625e-17 to -8.18625e-17 - --- H2O 0 3.7639E-08 3.7639E-08 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-68 3.5602E-68 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-4.2004E-09 | Normal Major Calc - --- H2 1 1.8292E-07 1.8292E-07 9.0290E-16 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 4.2004E-09 | - --- Na+ c 2.2314E-01 2.2314E-01-4.2004E-09 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.7239E-15 | - --- OH- c 1.9357E-09 1.9357E-09-8.1863E-17 | - --- OH c 3.6585E-07 3.6585E-07 1.8058E-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 = -1.2127713294861E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- subroutine FORCE: Beginning Slope = -2.86715e-16 - --- subroutine FORCE: End Slope = -6.93309e-23 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 8.458291E-08 -5.024505E-08 - --- H2O 0 3.763899E-08 3.763899E-08 -1.387433E+02 -1.387433E+02 -1.474002E+01 -1.474002E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.408808E-09 -9.408808E-09 - --- O2 0 3.560203E-68 3.560203E-68 -1.813659E+02 -1.813659E+02 1.405134E+00 1.405134E+00 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 6.825898E-08 1.421085E-14 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.480788E-08 -1.523165E-08 - --- Norms of Delta G(): 6.044867E+00 6.044867E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462883E+00 - --- air = 4.0000006E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713294861E+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+ 1.9357E-09 4.8629E-17 -5.0245E-08 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 3.7639E-08 5.5480E-07 -1.4740E+01 | Normal calc: diag adjusted from 2.65682e+07 to 2.65682e+07 due to act coeff - --- NaCl 3.9048E-32 3.6739E-40 -9.4088E-09 | Normal Calc - --- O2 3.5602E-68 0.0000E+00 1.4051E+00 | Skipped: IC = 0 and DG >0: 1.405E+00 - --- Cl- 2.2314E-01 0.0000E+00 1.4211E-14 | Skipped: superconverged DG = 1.421E-14 - --- H2 1.8292E-07 9.2874E-16 -1.5232E-08 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff - ---------------------------------------------------------------------------------- - --- Main Loop Treatment of each non-component species - Major Components Calculation: - --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 4.8629E-17 | Normal Major Calc - --- H2O 0 3.7639E-08 3.7639E-08 0.0000E+00 | minor species not considered - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered - --- O2 0 3.5602E-68 3.5602E-68 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 9.2874E-16 | Line Search reduced step size from 9.28741e-16 to 9.28739e-16 - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.9061E-15 | - --- OH- c 1.9357E-09 1.9357E-09 4.8629E-17 | - --- OH c 3.6585E-07 3.6585E-07 1.8575E-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 = -1.2127713294861E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- subroutine FORCE: Beginning Slope = -1.65896e-23 - --- subroutine FORCE: End Slope = 0 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 2.000000E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517386E+01 -5.024505E-08 0.000000E+00 - --- H2O 0 3.763899E-08 3.763899E-08 -1.387433E+02 -1.387433E+02 -1.474002E+01 -1.474002E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.408808E-09 -9.408808E-09 - --- O2 0 3.560203E-68 3.560203E-68 -1.813659E+02 -1.813659E+02 1.405134E+00 1.405134E+00 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.421085E-14 1.421085E-14 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -1.523165E-08 0.000000E+00 - --- Norms of Delta G(): 6.044867E+00 6.044867E+00 - --- Phase_Name KMoles(after update) - --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462883E+00 - --- air = 4.0000006E+00 - --- NaCl(S) = 4.7768556E+00 - ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- Increment counter increased, step is accepted: 21 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved - --- Subroutine vcs_dfe called for components and minors - --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: H2O failed - ============================================================================================================== Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species) - --- vcs_RxnStepSizes not called because all majors have converged + ---------------------------------------------------------------------------------- + --- Subroutine vcs_RxnStepSizes called - Details: + ---------------------------------------------------------------------------------- + --- Species KMoles Rxn_Adjustment DeltaG | Comment + --- H+ 1.9357E-09 -5.0665E-16 5.2349E-07 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-07 2.9216E-06 -1.2949E+01 | Normal calc: diag adjusted from 4.43228e+06 to 4.43228e+06 due to act coeff + --- NaCl 3.9048E-32 2.2025E-39 -5.6404E-08 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 7.7924E-08 | Skipped: IC = 0 and DG >0: 7.792E-08 + --- Cl- 2.2314E-01 -2.5174E-08 4.0908E-07 | Normal calc: diag adjusted from 7.32768 to 16.2506 due to act coeff + --- H2 1.8292E-07 4.8584E-15 -7.9679E-08 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff + ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | major species is converged - --- H2O 0 3.7639E-08 3.7639E-06 3.7263E-06 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species alternative calc - --- O2 0 3.5602E-68 8.7344E-69-2.6868E-68 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | major species is converged + --- H+ 1 1.9357E-09 1.9357E-09-5.0665E-16 | Line Search reduced step size from -5.06654e-16 to -5.06654e-16 + --- H2O 0 2.2562E-07 2.2562E-05 2.2336E-05 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 2.2025E-39 | minor species alternative calc + --- O2 0 8.7344E-69 8.7344E-69-6.8062E-76 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2314E-01-2.5174E-08 | Line Search reduced step size from -2.51735e-08 to -2.51735e-08 + --- H2 1 1.8292E-07 1.8292E-07 4.8584E-15 | Line Search reduced step size from 4.8584e-15 to 4.8584e-15 --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | - --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-3.7263E-06 | - --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07 1.0747E-67 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 2.5174E-08 | + --- Na+ c 2.2314E-01 2.2314E-01-2.5174E-08 | + --- H2O(L) c 2.0000E+00 2.0000E+00-2.2336E-05 | + --- OH- c 1.9357E-09 1.9357E-09-5.0665E-16 | + --- OH c 3.6585E-07 3.6585E-07 9.7168E-15 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- subroutine FORCE: Beginning Slope = -5.49251e-05 - --- subroutine FORCE: End Slope = -3.77651e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713320408E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127715397116E+03 + --- subroutine FORCE: Beginning Slope = -0.000289235 + --- subroutine FORCE: End Slope = -0.000186374 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304523E+01 --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231444E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 2.000000E+00 1.999996E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935676E-09 -1.088294E+02 -1.088294E+02 + --- Na+ 2.231444E-01 2.231443E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999999E+00 1.999977E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935676E-09 1.935675E-09 -1.088294E+02 -1.088294E+02 --- OH 3.658464E-07 3.658464E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935676E-09 -1.517386E+01 -1.517385E+01 0.000000E+00 8.699424E-06 - --- H2O 0 3.763899E-08 3.763899E-06 -1.387433E+02 -1.341381E+02 -1.474002E+01 -1.013485E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.408808E-09 -9.409733E-07 - --- O2 0 3.560203E-68 8.734397E-69 -1.813659E+02 -1.827711E+02 1.405134E+00 1.287098E-06 - --- Cl- 1 2.231444E-01 2.231444E-01 -7.237746E+01 -7.237746E+01 1.421085E-14 6.756137E-06 - --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 0.000000E+00 -1.287098E-06 - --- Norms of Delta G(): 6.044867E+00 4.137534E+00 + --- H+ 1 1.935676E-09 1.935675E-09 -1.517386E+01 -1.517382E+01 5.234902E-07 5.184577E-05 + --- H2O 0 2.256174E-07 2.256174E-05 -1.369525E+02 -1.323473E+02 -1.294922E+01 -8.344048E+00 + --- NaCl 0 3.904774E-32 3.904775E-32 -1.745168E+02 -1.745168E+02 -5.640433E-08 -5.584013E-06 + --- O2 0 8.734397E-69 8.734396E-69 -1.827711E+02 -1.827711E+02 7.792363E-08 7.700075E-06 + --- Cl- 1 2.231444E-01 2.231443E-01 -7.237746E+01 -7.237744E+01 4.090845E-07 4.049826E-05 + --- H2 1 1.829232E-07 1.829232E-07 -3.261772E+01 -3.261772E+01 -7.967932E-08 -7.806314E-06 + --- Norms of Delta G(): 5.286496E+00 3.406443E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462846E+00 - --- air = 4.0000043E+00 - --- NaCl(S) = 4.7768556E+00 + --- NaCl_electrolyte = 2.4462658E+00 + --- air = 4.0000231E+00 + --- NaCl(S) = 4.7768557E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713294861E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127713320408E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127715397116E+03 --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2098,62 +2074,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -8.4196E-15 8.6994E-06 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 3.7639E-06 3.8147E-05 -1.0135E+01 | Normal calc: diag adjusted from 265682 to 265682 due to act coeff - --- NaCl 3.9048E-32 3.6743E-38 -9.4097E-07 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 1.2871E-06 | Skipped: IC = 0 and DG >0: 1.287E-06 - --- Cl- 2.2314E-01 -4.1575E-07 6.7561E-06 | Normal calc: diag adjusted from 7.32767 to 16.2506 due to act coeff - --- H2 1.8292E-07 7.8480E-14 -1.2871E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff + --- H+ 1.9357E-09 -5.0178E-14 5.1846E-05 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff + --- H2O 2.2562E-05 1.8826E-04 -8.3440E+00 | Normal calc: diag adjusted from 44322.7 to 44322.8 due to act coeff + --- NaCl 3.9048E-32 2.1804E-37 -5.5840E-06 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 7.7001E-06 | Skipped: IC = 0 and DG >0: 7.700E-06 + --- Cl- 2.2314E-01 -2.4921E-06 4.0498E-05 | Normal calc: diag adjusted from 7.32766 to 16.2507 due to act coeff + --- H2 1.8292E-07 4.7599E-13 -7.8063E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09-8.4196E-15 | Line Search reduced step size from -8.41963e-15 to -8.41961e-15 - --- H2O 0 3.7639E-06 3.7639E-06 0.0000E+00 | minor species not considered + --- H+ 1 1.9357E-09 1.9356E-09-5.0178E-14 | Line Search reduced step size from -5.01783e-14 to -5.01776e-14 + --- H2O 0 2.2562E-05 2.2562E-05 0.0000E+00 | minor species not considered --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.2314E-01 2.2314E-01-4.1575E-07 | Line Search reduced step size from -4.15747e-07 to -4.15747e-07 - --- H2 1 1.8292E-07 1.8292E-07 7.8480E-14 | Normal Major Calc + --- Cl- 1 2.2314E-01 2.2314E-01-2.4921E-06 | Line Search reduced step size from -2.49209e-06 to -2.49209e-06 + --- H2 1 1.8292E-07 1.8292E-07 4.7599E-13 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 4.1575E-07 | - --- Na+ c 2.2314E-01 2.2314E-01-4.1575E-07 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.4854E-13 | - --- OH- c 1.9357E-09 1.9357E-09-8.4196E-15 | - --- OH c 3.6585E-07 3.6585E-07 1.5696E-13 | + --- NaCl(S) c 4.7769E+00 4.7769E+00 2.4921E-06 | + --- Na+ c 2.2314E-01 2.2314E-01-2.4921E-06 | + --- H2O(L) c 2.0000E+00 2.0000E+00-9.0179E-13 | + --- OH- c 1.9357E-09 1.9356E-09-5.0178E-14 | + --- OH c 3.6585E-07 3.6585E-07 9.5197E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- subroutine FORCE: Beginning Slope = -2.80884e-12 - --- subroutine FORCE: End Slope = -1.47342e-19 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397116E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127715397117E+03 + --- subroutine FORCE: Beginning Slope = -1.00925e-10 + --- subroutine FORCE: End Slope = -5.56801e-18 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304523E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231444E-01 2.231440E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999996E+00 1.999996E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935676E-09 1.935667E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658464E-07 3.658465E-07 -1.076944E+02 -1.076944E+02 + --- NaCl(S) 4.776856E+00 4.776858E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231443E-01 2.231419E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999977E+00 1.999977E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935675E-09 1.935625E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658464E-07 3.658473E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935676E-09 1.935667E-09 -1.517385E+01 -1.517386E+01 8.699424E-06 -4.973159E-06 - --- H2O 0 3.763899E-06 3.763899E-06 -1.341381E+02 -1.341381E+02 -1.013485E+01 -1.013485E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.409733E-07 -9.409734E-07 - --- O2 0 8.734397E-69 8.734397E-69 -1.827711E+02 -1.827711E+02 1.287098E-06 1.078563E-06 - --- Cl- 1 2.231444E-01 2.231440E-01 -7.237746E+01 -7.237746E+01 6.756137E-06 1.705303E-13 - --- H2 1 1.829232E-07 1.829233E-07 -3.261772E+01 -3.261772E+01 -1.287098E-06 -1.507596E-06 - --- Norms of Delta G(): 4.137534E+00 4.137534E+00 + --- H+ 1 1.935675E-09 1.935625E-09 -1.517382E+01 -1.517387E+01 5.184577E-05 -2.981064E-05 + --- H2O 0 2.256174E-05 2.256174E-05 -1.323473E+02 -1.323473E+02 -8.344048E+00 -8.344053E+00 + --- NaCl 0 3.904775E-32 3.904775E-32 -1.745168E+02 -1.745168E+02 -5.584013E-06 -5.584014E-06 + --- O2 0 8.734396E-69 8.734396E-69 -1.827711E+02 -1.827711E+02 7.700075E-06 6.328681E-06 + --- Cl- 1 2.231443E-01 2.231419E-01 -7.237744E+01 -7.237746E+01 4.049826E-05 1.108447E-12 + --- H2 1 1.829232E-07 1.829237E-07 -3.261772E+01 -3.261772E+01 -7.806314E-06 -9.037022E-06 + --- Norms of Delta G(): 3.406443E+00 3.406445E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462838E+00 - --- air = 4.0000043E+00 - --- NaCl(S) = 4.7768560E+00 + --- NaCl_electrolyte = 2.4462608E+00 + --- air = 4.0000231E+00 + --- NaCl(S) = 4.7768581E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397116E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127715397117E+03 --- Increment counter increased, step is accepted: 23 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2165,62 +2141,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 4.8132E-15 -4.9732E-06 | Normal calc: diag adjusted from 1.03324e+09 to 1.03324e+09 due to act coeff - --- H2O 3.7639E-06 3.8147E-05 -1.0135E+01 | Normal calc: diag adjusted from 265682 to 265682 due to act coeff - --- NaCl 3.9048E-32 3.6743E-38 -9.4097E-07 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 1.0786E-06 | Skipped: IC = 0 and DG >0: 1.079E-06 - --- Cl- 2.2314E-01 0.0000E+00 1.7053E-13 | Skipped: superconverged DG = 1.705E-13 - --- H2 1.8292E-07 9.1925E-14 -1.5076E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff + --- H+ 1.9356E-09 2.8851E-14 -2.9811E-05 | Normal calc: diag adjusted from 1.03326e+09 to 1.03326e+09 due to act coeff + --- H2O 2.2562E-05 1.8826E-04 -8.3441E+00 | Normal calc: diag adjusted from 44322.7 to 44322.8 due to act coeff + --- NaCl 3.9048E-32 2.1804E-37 -5.5840E-06 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 6.3287E-06 | Skipped: IC = 0 and DG >0: 6.329E-06 + --- Cl- 2.2314E-01 0.0000E+00 1.1084E-12 | Skipped: superconverged DG = 1.108E-12 + --- H2 1.8292E-07 5.5103E-13 -9.0370E-06 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 4.8132E-15 | Normal Major Calc - --- H2O 0 3.7639E-06 3.7639E-06 0.0000E+00 | minor species not considered + --- H+ 1 1.9356E-09 1.9357E-09 2.8851E-14 | Normal Major Calc + --- H2O 0 2.2562E-05 2.2562E-05 0.0000E+00 | minor species not considered --- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered --- O2 0 8.7344E-69 8.7344E-69 0.0000E+00 | minor species not considered --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged - --- H2 1 1.8292E-07 1.8292E-07 9.1925E-14 | Normal Major Calc + --- H2 1 1.8292E-07 1.8292E-07 5.5103E-13 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- NaCl(S) c 4.7769E+00 4.7769E+00 0.0000E+00 | --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 2.0000E+00-1.8866E-13 | - --- OH- c 1.9357E-09 1.9357E-09 4.8132E-15 | - --- OH c 3.6585E-07 3.6585E-07 1.8385E-13 | + --- H2O(L) c 2.0000E+00 2.0000E+00-1.1309E-12 | + --- OH- c 1.9356E-09 1.9357E-09 2.8851E-14 | + --- OH c 3.6585E-07 3.6585E-07 1.1021E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- subroutine FORCE: Beginning Slope = -1.62522e-19 - --- subroutine FORCE: End Slope = -5.89169e-26 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127715397117E+03 + --- subroutine FORCE: Beginning Slope = -5.83973e-18 + --- subroutine FORCE: End Slope = -1.37533e-23 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304523E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231440E-01 2.231440E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.999996E+00 1.999996E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935667E-09 1.935672E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.658465E-07 3.658467E-07 -1.076944E+02 -1.076944E+02 + --- NaCl(S) 4.776858E+00 4.776858E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231419E-01 2.231419E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.999977E+00 1.999977E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.935625E-09 1.935654E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.658473E-07 3.658484E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02 - --- H+ 1 1.935667E-09 1.935672E-09 -1.517386E+01 -1.517386E+01 -4.973159E-06 -5.726974E-12 - --- H2O 0 3.763899E-06 3.763899E-06 -1.341381E+02 -1.341381E+02 -1.013485E+01 -1.013485E+01 - --- NaCl 0 3.904774E-32 3.904774E-32 -1.745168E+02 -1.745168E+02 -9.409734E-07 -9.409735E-07 - --- O2 0 8.734397E-69 8.734397E-69 -1.827711E+02 -1.827711E+02 1.078563E-06 -9.315642E-07 - --- Cl- 1 2.231440E-01 2.231440E-01 -7.237746E+01 -7.237746E+01 1.705303E-13 5.542233E-13 - --- H2 1 1.829233E-07 1.829234E-07 -3.261772E+01 -3.261772E+01 -1.507596E-06 -3.410605E-13 - --- Norms of Delta G(): 4.137534E+00 4.137534E+00 + --- H+ 1 1.935625E-09 1.935654E-09 -1.517387E+01 -1.517386E+01 -2.981064E-05 -2.199414E-10 + --- H2O 0 2.256174E-05 2.256174E-05 -1.323473E+02 -1.323473E+02 -8.344053E+00 -8.344053E+00 + --- NaCl 0 3.904775E-32 3.904775E-32 -1.745168E+02 -1.745168E+02 -5.584014E-06 -5.584014E-06 + --- O2 0 8.734396E-69 8.734396E-69 -1.827711E+02 -1.827711E+02 6.328681E-06 -5.720663E-06 + --- Cl- 1 2.231419E-01 2.231419E-01 -7.237746E+01 -7.237746E+01 1.108447E-12 3.453238E-12 + --- H2 1 1.829237E-07 1.829242E-07 -3.261772E+01 -3.261772E+01 -9.037022E-06 -1.344347E-11 + --- Norms of Delta G(): 3.406445E+00 3.406445E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4462838E+00 - --- air = 4.0000043E+00 - --- NaCl(S) = 4.7768560E+00 + --- NaCl_electrolyte = 2.4462608E+00 + --- air = 4.0000231E+00 + --- NaCl(S) = 4.7768581E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127713708041E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127715397117E+03 --- Increment counter increased, step is accepted: 24 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2234,53 +2210,53 @@ VCS CALCULATION METHOD --- vcs_RxnStepSizes not called because all majors have converged --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | major species is converged - --- H2O 0 3.7639E-06 3.7639E-04 3.7263E-04 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9048E-32 3.6743E-38 | minor species alternative calc - --- O2 0 8.7344E-69 8.7344E-69 8.1367E-75 | minor species alternative calc + --- H+ 1 1.9357E-09 1.9357E-09 0.0000E+00 | Normal Major Calc + --- H2O 0 2.2562E-05 2.2562E-03 2.2336E-03 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9048E-32 2.1804E-37 | minor species alternative calc + --- O2 0 8.7344E-69 8.7344E-69 4.9967E-74 | minor species alternative calc --- Cl- 1 2.2314E-01 2.2314E-01 0.0000E+00 | major species is converged --- H2 1 1.8292E-07 1.8292E-07 0.0000E+00 | major species is converged --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00-3.6743E-38 | + --- NaCl(S) c 4.7769E+00 4.7769E+00-2.1804E-37 | --- Na+ c 2.2314E-01 2.2314E-01 0.0000E+00 | - --- H2O(L) c 2.0000E+00 1.9996E+00-3.7263E-04 | + --- H2O(L) c 2.0000E+00 1.9977E+00-2.2336E-03 | --- OH- c 1.9357E-09 1.9357E-09 0.0000E+00 | - --- OH c 3.6585E-07 3.6585E-07-3.2547E-74 | + --- OH c 3.6585E-07 3.6585E-07-1.9987E-73 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127737866019E+03 - --- subroutine FORCE: Beginning Slope = -0.00377651 - --- subroutine FORCE: End Slope = -0.00206051 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127820207541E+03 + --- subroutine FORCE: Beginning Slope = -0.0186374 + --- subroutine FORCE: End Slope = -0.00835145 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304532E+01 - --- NaCl(S) 4.776856E+00 4.776856E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231440E-01 2.231440E-01 -1.021393E+02 -1.021390E+02 - --- H2O(L) 1.999996E+00 1.999623E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.935672E-09 1.935672E-09 -1.088294E+02 -1.088292E+02 - --- OH 3.658467E-07 3.658467E-07 -1.076944E+02 -1.076945E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 - --- H+ 1 1.935672E-09 1.935672E-09 -1.517386E+01 -1.517327E+01 -5.726974E-12 8.700787E-04 - --- H2O 0 3.763899E-06 3.763899E-04 -1.341381E+02 -1.295330E+02 -1.013485E+01 -5.529695E+00 - --- NaCl 0 3.904774E-32 3.904778E-32 -1.745168E+02 -1.745169E+02 -9.409735E-07 -9.315207E-05 - --- O2 0 8.734397E-69 8.734405E-69 -1.827711E+02 -1.827712E+02 -9.315642E-07 1.286593E-04 - --- Cl- 1 2.231440E-01 2.231440E-01 -7.237746E+01 -7.237713E+01 5.542233E-13 6.757189E-04 - --- H2 1 1.829234E-07 1.829234E-07 -3.261772E+01 -3.261781E+01 -3.410605E-13 -1.286593E-04 - --- Norms of Delta G(): 4.137534E+00 2.257489E+00 + --- N2 4.000000E+00 4.000000E+00 -2.304523E+01 -2.304579E+01 + --- NaCl(S) 4.776858E+00 4.776858E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231419E-01 2.231419E-01 -1.021393E+02 -1.021373E+02 + --- H2O(L) 1.999977E+00 1.997743E+00 -1.240033E+02 -1.240037E+02 + --- OH- 1.935654E-09 1.935654E-09 -1.088294E+02 -1.088282E+02 + --- OH 3.658484E-07 3.658484E-07 -1.076944E+02 -1.076950E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082006E+02 + --- H+ 1 1.935654E-09 1.935654E-09 -1.517386E+01 -1.517031E+01 -2.199414E-10 5.219592E-03 + --- H2O 0 2.256174E-05 2.256174E-03 -1.323473E+02 -1.277427E+02 -8.344053E+00 -3.738988E+00 + --- NaCl 0 3.904775E-32 3.904796E-32 -1.745168E+02 -1.745173E+02 -5.584014E-06 -5.582439E-04 + --- O2 0 8.734396E-69 8.734446E-69 -1.827711E+02 -1.827716E+02 -5.720663E-06 7.696858E-04 + --- Cl- 1 2.231419E-01 2.231419E-01 -7.237746E+01 -7.237544E+01 3.453238E-12 4.053610E-03 + --- H2 1 1.829242E-07 1.829242E-07 -3.261772E+01 -3.261828E+01 -1.344347E-11 -7.696858E-04 + --- Norms of Delta G(): 3.406445E+00 1.526438E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4459111E+00 - --- air = 4.0003769E+00 - --- NaCl(S) = 4.7768560E+00 + --- NaCl_electrolyte = 2.4440272E+00 + --- air = 4.0022567E+00 + --- NaCl(S) = 4.7768581E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127713708041E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127737866019E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127715397117E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127820207541E+03 --- Increment counter increased, step is accepted: 25 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2293,62 +2269,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9357E-09 -8.4209E-13 8.7008E-04 | Normal calc: diag adjusted from 1.03323e+09 to 1.03323e+09 due to act coeff - --- H2O 3.7639E-04 2.0814E-03 -5.5297E+00 | Normal calc: diag adjusted from 2656.66 to 2656.77 due to act coeff - --- NaCl 3.9048E-32 3.6374E-36 -9.3152E-05 | Normal Calc - --- O2 8.7344E-69 0.0000E+00 1.2866E-04 | Skipped: IC = 0 and DG >0: 1.287E-04 - --- Cl- 2.2314E-01 -4.1576E-05 6.7572E-04 | Normal calc: diag adjusted from 7.32744 to 16.2526 due to act coeff - --- H2 1.8292E-07 7.8449E-12 -1.2866E-04 | Normal calc: diag adjusted from 1.64003e+07 to 1.64003e+07 due to act coeff + --- H+ 1.9357E-09 -5.0517E-12 5.2196E-03 | Normal calc: diag adjusted from 1.03324e+09 to 1.03324e+09 due to act coeff + --- H2O 2.2562E-03 8.4367E-03 -3.7390E+00 | Normal calc: diag adjusted from 443.07 to 443.181 due to act coeff + --- NaCl 3.9048E-32 2.1798E-35 -5.5824E-04 | Normal Calc + --- O2 8.7344E-69 0.0000E+00 7.6969E-04 | Skipped: IC = 0 and DG >0: 7.697E-04 + --- Cl- 2.2314E-01 -2.4926E-04 4.0536E-03 | Normal calc: diag adjusted from 7.32627 to 16.2629 due to act coeff + --- H2 1.8292E-07 4.6931E-11 -7.6969E-04 | Normal calc: diag adjusted from 1.64002e+07 to 1.64002e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9357E-09 1.9348E-09-8.4191E-13 | Line Search reduced step size from -8.42094e-13 to -8.4191e-13 - --- H2O 0 3.7639E-04 3.7639E-02 3.7263E-02 | minor species alternative calc - --- NaCl 0 3.9048E-32 3.9051E-32 3.6376E-36 | minor species alternative calc - --- O2 0 8.7344E-69 8.7333E-69-1.1237E-72 | minor species alternative calc - --- Cl- 1 2.2314E-01 2.2310E-01-4.1575E-05 | Line Search reduced step size from -4.1576e-05 to -4.15747e-05 - --- H2 1 1.8292E-07 1.8293E-07 7.8449E-12 | Normal Major Calc + --- H+ 1 1.9357E-09 1.9306E-09-5.0451E-12 | Line Search reduced step size from -5.05166e-12 to -5.04507e-12 + --- H2O 0 2.2562E-03 9.4884E-02 9.2628E-02 | minor species alternative calc + --- NaCl 0 3.9048E-32 3.9070E-32 2.1804E-35 | minor species alternative calc + --- O2 0 8.7344E-69 8.7277E-69-6.7202E-72 | minor species alternative calc + --- Cl- 1 2.2314E-01 2.2289E-01-2.4921E-04 | Line Search reduced step size from -0.000249255 to -0.000249209 + --- H2 1 1.8292E-07 1.8297E-07 4.6931E-11 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7769E+00 4.1575E-05 | - --- Na+ c 2.2314E-01 2.2310E-01-4.1575E-05 | - --- H2O(L) c 1.9996E+00 1.9624E+00-3.7263E-02 | - --- OH- c 1.9357E-09 1.9348E-09-8.4191E-13 | - --- OH c 3.6585E-07 3.6586E-07 1.5690E-11 | + --- NaCl(S) c 4.7769E+00 4.7771E+00 2.4921E-04 | + --- Na+ c 2.2314E-01 2.2289E-01-2.4921E-04 | + --- H2O(L) c 1.9977E+00 1.9051E+00-9.2628E-02 | + --- OH- c 1.9357E-09 1.9306E-09-5.0451E-12 | + --- OH c 3.6585E-07 3.6594E-07 9.3863E-11 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127737866019E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128437990755E+03 - --- subroutine FORCE: Beginning Slope = -0.206051 - --- subroutine FORCE: End Slope = -0.0345133 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127820207541E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128664129234E+03 + --- subroutine FORCE: Beginning Slope = -0.346337 + --- subroutine FORCE: End Slope = -0.000353028 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305459E+01 - --- NaCl(S) 4.776856E+00 4.776898E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231440E-01 2.231024E-01 -1.021390E+02 -1.021050E+02 - --- H2O(L) 1.999623E+00 1.962361E+00 -1.240033E+02 -1.240110E+02 - --- OH- 1.935672E-09 1.934830E-09 -1.088292E+02 -1.088090E+02 - --- OH 3.658467E-07 3.658624E-07 -1.076945E+02 -1.077037E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082094E+02 - --- H+ 1 1.935672E-09 1.934830E-09 -1.517327E+01 -1.511409E+01 8.700787E-04 8.789841E-02 - --- H2O 0 3.763899E-04 3.763899E-02 -1.295330E+02 -1.249371E+02 -5.529695E+00 -9.261409E-01 - --- NaCl 0 3.904778E-32 3.905142E-32 -1.745169E+02 -1.745261E+02 -9.315207E-05 -9.271658E-03 - --- O2 0 8.734405E-69 8.733281E-69 -1.827712E+02 -1.827806E+02 1.286593E-04 1.233153E-02 - --- Cl- 1 2.231440E-01 2.231024E-01 -7.237713E+01 -7.234314E+01 6.757189E-04 6.864351E-02 - --- H2 1 1.829234E-07 1.829312E-07 -3.261781E+01 -3.262704E+01 -1.286593E-04 -1.250308E-02 - --- Norms of Delta G(): 2.257489E+00 3.809132E-01 + --- N2 4.000000E+00 4.000000E+00 -2.304579E+01 -2.306867E+01 + --- NaCl(S) 4.776858E+00 4.777107E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.231419E-01 2.228926E-01 -1.021373E+02 -1.020518E+02 + --- H2O(L) 1.997743E+00 1.905115E+00 -1.240037E+02 -1.240232E+02 + --- OH- 1.935654E-09 1.930609E-09 -1.088282E+02 -1.087786E+02 + --- OH 3.658484E-07 3.659423E-07 -1.076950E+02 -1.077176E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082006E+02 -5.082235E+02 + --- H+ 1 1.935654E-09 1.930609E-09 -1.517031E+01 -1.502234E+01 5.219592E-03 2.223235E-01 + --- H2O 0 2.256174E-03 9.488431E-02 -1.277427E+02 -1.240266E+02 -3.738988E+00 -3.340565E-03 + --- NaCl 0 3.904796E-32 3.906977E-32 -1.745173E+02 -1.745397E+02 -5.582439E-04 -2.288022E-02 + --- O2 0 8.734446E-69 8.727726E-69 -1.827716E+02 -1.827953E+02 7.696858E-04 2.853523E-02 + --- Cl- 1 2.231419E-01 2.228926E-01 -7.237544E+01 -7.228999E+01 4.053610E-03 1.749439E-01 + --- H2 1 1.829242E-07 1.829712E-07 -3.261828E+01 -3.264090E+01 -7.696858E-04 -2.956145E-02 + --- Norms of Delta G(): 1.526438E+00 1.170868E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.4085654E+00 - --- air = 4.0376395E+00 - --- NaCl(S) = 4.7768976E+00 + --- NaCl_electrolyte = 2.3509006E+00 + --- air = 4.0948849E+00 + --- NaCl(S) = 4.7771074E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127737866019E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128437990755E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127820207541E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128664129234E+03 --- Increment counter increased, step is accepted: 26 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2362,62 +2338,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.9348E-09 -8.5034E-11 8.7898E-02 | Normal calc: diag adjusted from 1.03368e+09 to 1.03368e+09 due to act coeff - --- H2O 3.7639E-02 3.4905E-02 -9.2614E-01 | Normal calc: diag adjusted from 26.4149 to 26.5333 due to act coeff - --- NaCl 3.9051E-32 3.6207E-34 -9.2717E-03 | Normal Calc - --- O2 8.7333E-69 0.0000E+00 1.2332E-02 | Skipped: IC = 0 and DG >0: 1.233E-02 - --- Cl- 2.2310E-01 -4.1702E-03 6.8644E-02 | Normal calc: diag adjusted from 7.30375 to 16.4603 due to act coeff - --- H2 1.8293E-07 7.6240E-10 -1.2503E-02 | Normal calc: diag adjusted from 1.63996e+07 to 1.63996e+07 due to act coeff + --- H+ 1.9306E-09 -2.1461E-10 2.2232E-01 | Normal calc: diag adjusted from 1.03594e+09 to 1.03594e+09 due to act coeff + --- H2O 9.4884E-02 3.1740E-04 -3.3406E-03 | Normal calc: diag adjusted from 10.3945 to 10.5249 due to act coeff + --- NaCl 3.9070E-32 8.9392E-34 -2.2880E-02 | Normal Calc + --- O2 8.7277E-69 0.0000E+00 2.8535E-02 | Skipped: IC = 0 and DG >0: 2.854E-02 + --- Cl- 2.2289E-01 -1.0413E-02 1.7494E-01 | Normal calc: diag adjusted from 7.27145 to 16.801 due to act coeff + --- H2 1.8297E-07 1.8030E-09 -2.9561E-02 | Normal calc: diag adjusted from 1.6396e+07 to 1.6396e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.9348E-09 1.8517E-09-8.3152E-11 | Line Search reduced step size from -8.50342e-11 to -8.31517e-11 - --- H2O 1 3.7639E-02 7.2544E-02 3.4905E-02 | Normal Major Calc - --- NaCl 0 3.9051E-32 3.9051E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7333E-69 8.7333E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.2310E-01 2.1894E-01-4.1574E-03 | Line Search reduced step size from -0.00417024 to -0.00415743 - --- H2 1 1.8293E-07 1.8369E-07 7.6240E-10 | Normal Major Calc + --- H+ 1 1.9306E-09 1.7282E-09-2.0245E-10 | Line Search reduced step size from -2.1461e-10 to -2.02447e-10 + --- H2O 1 9.4884E-02 9.5202E-02 3.1740E-04 | Normal Major Calc + --- NaCl 0 3.9070E-32 3.9070E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7277E-69 8.7277E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.2289E-01 2.1256E-01-1.0334E-02 | Line Search reduced step size from -0.0104127 to -0.0103341 + --- H2 1 1.8297E-07 1.8477E-07 1.8030E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7769E+00 4.7811E+00 4.1574E-03 | - --- Na+ c 2.2310E-01 2.1894E-01-4.1574E-03 | - --- H2O(L) c 1.9624E+00 1.9275E+00-3.4905E-02 | - --- OH- c 1.9348E-09 1.8517E-09-8.3152E-11 | - --- OH c 3.6586E-07 3.6739E-07 1.5248E-09 | + --- NaCl(S) c 4.7771E+00 4.7874E+00 1.0334E-02 | + --- Na+ c 2.2289E-01 2.1256E-01-1.0334E-02 | + --- H2O(L) c 1.9051E+00 1.9048E+00-3.1740E-04 | + --- OH- c 1.9306E-09 1.7282E-09-2.0245E-10 | + --- OH c 3.6594E-07 3.6955E-07 3.6059E-09 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128437990755E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128638665801E+03 - --- subroutine FORCE: Beginning Slope = -0.0326122 - --- subroutine FORCE: End Slope = -0.0100092 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128664129234E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673261026E+03 + --- subroutine FORCE: Beginning Slope = -0.00180895 + --- subroutine FORCE: End Slope = -1.27001e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.305459E+01 -2.306320E+01 - --- NaCl(S) 4.776898E+00 4.781055E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.231024E-01 2.189449E-01 -1.021050E+02 -1.021066E+02 - --- H2O(L) 1.962361E+00 1.927456E+00 -1.240110E+02 -1.240106E+02 - --- OH- 1.934830E-09 1.851679E-09 -1.088090E+02 -1.088351E+02 - --- OH 3.658624E-07 3.673872E-07 -1.077037E+02 -1.077082E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082094E+02 -5.082180E+02 - --- H+ 1 1.934830E-09 1.851679E-09 -1.511409E+01 -1.514198E+01 8.789841E-02 3.358415E-02 - --- H2O 1 3.763899E-02 7.254387E-02 -1.249371E+02 -1.242896E+02 -9.261409E-01 -2.789578E-01 - --- NaCl 0 3.905142E-32 3.905142E-32 -1.745261E+02 -1.745347E+02 -9.271658E-03 -1.787938E-02 - --- O2 0 8.733281E-69 8.733281E-69 -1.827806E+02 -1.827892E+02 1.233153E-02 2.223880E-02 - --- Cl- 1 2.231024E-01 2.189449E-01 -7.234314E+01 -7.234473E+01 6.864351E-02 6.547459E-02 - --- H2 1 1.829312E-07 1.836936E-07 -3.262704E+01 -3.263149E+01 -1.250308E-02 -2.656938E-02 - --- Norms of Delta G(): 3.809132E-01 1.188504E-01 + --- N2 4.000000E+00 4.000000E+00 -2.306867E+01 -2.306875E+01 + --- NaCl(S) 4.777107E+00 4.787441E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.228926E-01 2.125585E-01 -1.020518E+02 -1.021390E+02 + --- H2O(L) 1.905115E+00 1.904798E+00 -1.240232E+02 -1.240033E+02 + --- OH- 1.930609E-09 1.728161E-09 -1.087786E+02 -1.088940E+02 + --- OH 3.659423E-07 3.695482E-07 -1.077176E+02 -1.077078E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082235E+02 -5.082236E+02 + --- H+ 1 1.930609E-09 1.728161E-09 -1.502234E+01 -1.523812E+01 2.223235E-01 -1.288022E-01 + --- H2O 1 9.488431E-02 9.520171E-02 -1.240266E+02 -1.240233E+02 -3.340565E-03 -2.000217E-02 + --- NaCl 0 3.906977E-32 3.906977E-32 -1.745397E+02 -1.745397E+02 -2.288022E-02 -2.295773E-02 + --- O2 0 8.727726E-69 8.727726E-69 -1.827953E+02 -1.827954E+02 2.853523E-02 2.939261E-02 + --- Cl- 1 2.228926E-01 2.125585E-01 -7.228999E+01 -7.237716E+01 1.749439E-01 6.146140E-04 + --- H2 1 1.829712E-07 1.847741E-07 -3.264090E+01 -3.263117E+01 -2.956145E-02 -4.022441E-02 + --- Norms of Delta G(): 1.170868E-01 5.773426E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3653457E+00 - --- air = 4.0725444E+00 - --- NaCl(S) = 4.7810551E+00 + --- NaCl_electrolyte = 2.3299150E+00 + --- air = 4.0952023E+00 + --- NaCl(S) = 4.7874415E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128437990755E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128638665801E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128664129234E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673261026E+03 --- Increment counter increased, step is accepted: 27 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2429,62 +2405,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8517E-09 -3.1094E-11 3.3584E-02 | Normal calc: diag adjusted from 1.0801e+09 to 1.0801e+09 due to act coeff - --- H2O 7.2544E-02 2.0280E-02 -2.7896E-01 | Normal calc: diag adjusted from 13.6353 to 13.7555 due to act coeff - --- NaCl 3.9051E-32 6.9822E-34 -1.7879E-02 | Normal Calc - --- O2 8.7333E-69 0.0000E+00 2.2239E-02 | Skipped: IC = 0 and DG >0: 2.224E-02 - --- Cl- 2.1894E-01 -3.9059E-03 6.5475E-02 | Normal calc: diag adjusted from 7.44363 to 16.7631 due to act coeff - --- H2 1.8369E-07 1.6269E-09 -2.6569E-02 | Normal calc: diag adjusted from 1.63315e+07 to 1.63315e+07 due to act coeff + --- H+ 1.7282E-09 1.1130E-10 -1.2880E-01 | Normal calc: diag adjusted from 1.1573e+09 to 1.1573e+09 due to act coeff + --- H2O 9.5202E-02 1.9100E-03 -2.0002E-02 | Normal calc: diag adjusted from 10.3556 to 10.4723 due to act coeff + --- NaCl 3.9070E-32 8.9695E-34 -2.2958E-02 | Normal Calc + --- O2 8.7277E-69 0.0000E+00 2.9393E-02 | Skipped: IC = 0 and DG >0: 2.939E-02 + --- Cl- 2.1256E-01 -3.6023E-05 6.1461E-04 | Normal calc: diag adjusted from 7.69237 to 17.0618 due to act coeff + --- H2 1.8477E-07 2.4775E-09 -4.0224E-02 | Normal calc: diag adjusted from 1.6236e+07 to 1.6236e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8517E-09 1.8208E-09-3.0832E-11 | Line Search reduced step size from -3.10935e-11 to -3.08317e-11 - --- H2O 1 7.2544E-02 9.2824E-02 2.0280E-02 | Normal Major Calc - --- NaCl 0 3.9051E-32 3.9051E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7333E-69 8.7333E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1894E-01 2.1505E-01-3.8944E-03 | Line Search reduced step size from -0.00390587 to -0.00389442 - --- H2 1 1.8369E-07 1.8532E-07 1.6269E-09 | Normal Major Calc + --- H+ 1 1.7282E-09 1.8395E-09 1.1130E-10 | Normal Major Calc + --- H2O 1 9.5202E-02 9.7112E-02 1.9100E-03 | Normal Major Calc + --- NaCl 0 3.9070E-32 3.9070E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7277E-69 8.7277E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1256E-01 2.1252E-01-3.6022E-05 | Line Search reduced step size from -3.60228e-05 to -3.60218e-05 + --- H2 1 1.8477E-07 1.8725E-07 2.4775E-09 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7811E+00 4.7849E+00 3.8944E-03 | - --- Na+ c 2.1894E-01 2.1505E-01-3.8944E-03 | - --- H2O(L) c 1.9275E+00 1.9072E+00-2.0280E-02 | - --- OH- c 1.8517E-09 1.8208E-09-3.0832E-11 | - --- OH c 3.6739E-07 3.7064E-07 3.2538E-09 | + --- NaCl(S) c 4.7874E+00 4.7875E+00 3.6022E-05 | + --- Na+ c 2.1256E-01 2.1252E-01-3.6022E-05 | + --- H2O(L) c 1.9048E+00 1.9029E+00-1.9100E-03 | + --- OH- c 1.7282E-09 1.8395E-09 1.1130E-10 | + --- OH c 3.6955E-07 3.7450E-07 4.9550E-09 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128638665801E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128672055470E+03 - --- subroutine FORCE: Beginning Slope = -0.00591217 - --- subroutine FORCE: End Slope = -0.000970617 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673261026E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673454735E+03 + --- subroutine FORCE: Beginning Slope = -3.82266e-05 + --- subroutine FORCE: End Slope = -6.40393e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306320E+01 -2.306817E+01 - --- NaCl(S) 4.781055E+00 4.784949E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.189449E-01 2.150505E-01 -1.021066E+02 -1.021201E+02 - --- H2O(L) 1.927456E+00 1.907176E+00 -1.240106E+02 -1.240076E+02 - --- OH- 1.851679E-09 1.820847E-09 -1.088351E+02 -1.088420E+02 - --- OH 3.673872E-07 3.706410E-07 -1.077082E+02 -1.077043E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082180E+02 -5.082230E+02 - --- H+ 1 1.851679E-09 1.820847E-09 -1.514198E+01 -1.516442E+01 3.358415E-02 1.148658E-03 - --- H2O 1 7.254387E-02 9.282358E-02 -1.242896E+02 -1.240480E+02 -2.789578E-01 -4.046965E-02 - --- NaCl 0 3.905142E-32 3.905142E-32 -1.745347E+02 -1.745396E+02 -1.787938E-02 -2.284664E-02 - --- O2 0 8.733281E-69 8.733281E-69 -1.827892E+02 -1.827941E+02 2.223880E-02 7.978211E-03 - --- Cl- 1 2.189449E-01 2.150505E-01 -7.234473E+01 -7.235822E+01 6.547459E-02 3.849208E-02 - --- H2 1 1.836936E-07 1.853205E-07 -3.263149E+01 -3.262764E+01 -2.656938E-02 -2.112626E-02 - --- Norms of Delta G(): 1.188504E-01 2.630809E-02 + --- N2 4.000000E+00 4.000000E+00 -2.306875E+01 -2.306921E+01 + --- NaCl(S) 4.787441E+00 4.787477E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.125585E-01 2.125225E-01 -1.021390E+02 -1.021375E+02 + --- H2O(L) 1.904798E+00 1.902888E+00 -1.240033E+02 -1.240037E+02 + --- OH- 1.728161E-09 1.839457E-09 -1.088940E+02 -1.088305E+02 + --- OH 3.695482E-07 3.745032E-07 -1.077078E+02 -1.076950E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082236E+02 -5.082240E+02 + --- H+ 1 1.728161E-09 1.839457E-09 -1.523812E+01 -1.517289E+01 -1.288022E-01 2.559244E-04 + --- H2O 1 9.520171E-02 9.711172E-02 -1.240233E+02 -1.240039E+02 -2.000217E-02 -2.666480E-04 + --- NaCl 0 3.906977E-32 3.906977E-32 -1.745397E+02 -1.745402E+02 -2.295773E-02 -2.342402E-02 + --- O2 0 8.727726E-69 8.727726E-69 -1.827954E+02 -1.827958E+02 2.939261E-02 -2.316000E-02 + --- Cl- 1 2.125585E-01 2.125225E-01 -7.237716E+01 -7.237565E+01 6.146140E-04 3.639199E-03 + --- H2 1 1.847741E-07 1.872516E-07 -3.263117E+01 -3.261832E+01 -4.022441E-02 -9.908466E-04 + --- Norms of Delta G(): 5.773426E-02 1.353657E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3372771E+00 - --- air = 4.0928241E+00 - --- NaCl(S) = 4.7849495E+00 + --- NaCl_electrolyte = 2.3279329E+00 + --- air = 4.0971123E+00 + --- NaCl(S) = 4.7874775E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128638665801E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128672055470E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673261026E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673454735E+03 --- Increment counter increased, step is accepted: 28 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2496,62 +2472,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8208E-09 -1.0458E-12 1.1487E-03 | Normal calc: diag adjusted from 1.09839e+09 to 1.09839e+09 due to act coeff - --- H2O 9.2824E-02 3.7665E-03 -4.0470E-02 | Normal calc: diag adjusted from 10.6253 to 10.7447 due to act coeff - --- NaCl 3.9051E-32 8.9219E-34 -2.2847E-02 | Normal Calc - --- O2 8.7333E-69 0.0000E+00 7.9782E-03 | Skipped: IC = 0 and DG >0: 7.978E-03 - --- Cl- 2.1505E-01 -2.2666E-03 3.8492E-02 | Normal calc: diag adjusted from 7.58875 to 16.9821 due to act coeff - --- H2 1.8532E-07 1.3050E-09 -2.1126E-02 | Normal calc: diag adjusted from 1.61882e+07 to 1.61882e+07 due to act coeff + --- H+ 1.8395E-09 -2.3538E-13 2.5592E-04 | Normal calc: diag adjusted from 1.08728e+09 to 1.08728e+09 due to act coeff + --- H2O 9.7112E-02 2.5973E-05 -2.6665E-04 | Normal calc: diag adjusted from 10.1493 to 10.2663 due to act coeff + --- NaCl 3.9070E-32 9.1517E-34 -2.3424E-02 | Normal Calc + --- O2 8.7277E-69 2.0213E-70 -2.3160E-02 | Normal Calc + --- Cl- 2.1252E-01 -2.1314E-04 3.6392E-03 | Normal calc: diag adjusted from 7.69251 to 17.0742 due to act coeff + --- H2 1.8725E-07 6.1846E-11 -9.9085E-04 | Normal calc: diag adjusted from 1.60212e+07 to 1.60212e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8208E-09 1.8198E-09-1.0455E-12 | Line Search reduced step size from -1.04576e-12 to -1.04546e-12 - --- H2O 1 9.2824E-02 9.6590E-02 3.7665E-03 | Normal Major Calc - --- NaCl 0 3.9051E-32 3.9051E-32 0.0000E+00 | minor species not considered - --- O2 0 8.7333E-69 8.7333E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1505E-01 2.1279E-01-2.2627E-03 | Line Search reduced step size from -0.00226662 to -0.00226268 - --- H2 1 1.8532E-07 1.8663E-07 1.3050E-09 | Normal Major Calc + --- H+ 1 1.8395E-09 1.8392E-09-2.3537E-13 | Line Search reduced step size from -2.35381e-13 to -2.35366e-13 + --- H2O 1 9.7112E-02 9.7138E-02 2.5973E-05 | Normal Major Calc + --- NaCl 0 3.9070E-32 3.9070E-32 0.0000E+00 | minor species not considered + --- O2 0 8.7277E-69 8.7277E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1252E-01 2.1231E-01-2.1310E-04 | Line Search reduced step size from -0.00021314 to -0.000213105 + --- H2 1 1.8725E-07 1.8731E-07 6.1846E-11 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7849E+00 4.7872E+00 2.2627E-03 | - --- Na+ c 2.1505E-01 2.1279E-01-2.2627E-03 | - --- H2O(L) c 1.9072E+00 1.9034E+00-3.7665E-03 | - --- OH- c 1.8208E-09 1.8198E-09-1.0455E-12 | - --- OH c 3.7064E-07 3.7325E-07 2.6101E-09 | + --- NaCl(S) c 4.7875E+00 4.7877E+00 2.1310E-04 | + --- Na+ c 2.1252E-01 2.1231E-01-2.1310E-04 | + --- H2O(L) c 1.9029E+00 1.9029E+00-2.5973E-05 | + --- OH- c 1.8395E-09 1.8392E-09-2.3537E-13 | + --- OH c 3.7450E-07 3.7463E-07 1.2369E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672055470E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673426323E+03 - --- subroutine FORCE: Beginning Slope = -0.000239523 - --- subroutine FORCE: End Slope = -3.55559e-05 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673454735E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458753E+03 + --- subroutine FORCE: Beginning Slope = -7.82456e-07 + --- subroutine FORCE: End Slope = -2.11003e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306817E+01 -2.306909E+01 - --- NaCl(S) 4.784949E+00 4.787212E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.150505E-01 2.127878E-01 -1.021201E+02 -1.021357E+02 - --- H2O(L) 1.907176E+00 1.903410E+00 -1.240076E+02 -1.240041E+02 - --- OH- 1.820847E-09 1.819801E-09 -1.088420E+02 -1.088414E+02 - --- OH 3.706410E-07 3.732511E-07 -1.077043E+02 -1.076982E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082230E+02 -5.082239E+02 - --- H+ 1 1.820847E-09 1.819801E-09 -1.516442E+01 -1.518179E+01 1.148658E-03 -1.917491E-02 - --- H2O 1 9.282358E-02 9.659005E-02 -1.240480E+02 -1.240092E+02 -4.046965E-02 -5.130781E-03 - --- NaCl 0 3.905142E-32 3.905142E-32 -1.745396E+02 -1.745406E+02 -2.284664E-02 -2.376648E-02 - --- O2 0 8.733281E-69 8.733281E-69 -1.827941E+02 -1.827951E+02 7.978211E-03 -1.029924E-02 - --- Cl- 1 2.150505E-01 2.127878E-01 -7.235822E+01 -7.237388E+01 3.849208E-02 7.173345E-03 - --- H2 1 1.853205E-07 1.866255E-07 -3.262764E+01 -3.262154E+01 -2.112626E-02 -9.866215E-03 - --- Norms of Delta G(): 2.630809E-02 1.422276E-02 + --- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306922E+01 + --- NaCl(S) 4.787477E+00 4.787691E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.125225E-01 2.123094E-01 -1.021375E+02 -1.021393E+02 + --- H2O(L) 1.902888E+00 1.902862E+00 -1.240037E+02 -1.240033E+02 + --- OH- 1.839457E-09 1.839222E-09 -1.088305E+02 -1.088307E+02 + --- OH 3.745032E-07 3.746269E-07 -1.076950E+02 -1.076947E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.839457E-09 1.839222E-09 -1.517289E+01 -1.517515E+01 2.559244E-04 -2.615760E-03 + --- H2O 1 9.711172E-02 9.713769E-02 -1.240039E+02 -1.240037E+02 -2.666480E-04 -4.062821E-04 + --- NaCl 0 3.906977E-32 3.906977E-32 -1.745402E+02 -1.745402E+02 -2.342402E-02 -2.343036E-02 + --- O2 0 8.727726E-69 8.727726E-69 -1.827958E+02 -1.827958E+02 -2.316000E-02 -2.366046E-02 + --- Cl- 1 2.125225E-01 2.123094E-01 -7.237565E+01 -7.237744E+01 3.639199E-03 4.949631E-05 + --- H2 1 1.872516E-07 1.873134E-07 -3.261832E+01 -3.261800E+01 -9.908466E-04 -8.206112E-04 + --- Norms of Delta G(): 1.353657E-02 1.364113E-02 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3289853E+00 - --- air = 4.0965906E+00 - --- NaCl(S) = 4.7872122E+00 + --- NaCl_electrolyte = 2.3274807E+00 + --- air = 4.0971383E+00 + --- NaCl(S) = 4.7876906E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128672055470E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673426323E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673454735E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458753E+03 --- Increment counter increased, step is accepted: 29 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2565,62 +2541,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8198E-09 1.7447E-11 -1.9175E-02 | Normal calc: diag adjusted from 1.09902e+09 to 1.09902e+09 due to act coeff - --- H2O 9.6590E-02 4.9706E-04 -5.1308E-03 | Normal calc: diag adjusted from 10.2049 to 10.3222 due to act coeff - --- NaCl 3.9051E-32 9.2811E-34 -2.3766E-02 | Normal Calc - --- O2 8.7333E-69 8.9946E-71 -1.0299E-02 | Normal Calc - --- Cl- 2.1279E-01 -4.2038E-04 7.1733E-03 | Normal calc: diag adjusted from 7.68155 to 17.064 due to act coeff - --- H2 1.8663E-07 6.1376E-10 -9.8662E-03 | Normal calc: diag adjusted from 1.6075e+07 to 1.6075e+07 due to act coeff + --- H+ 1.8392E-09 2.4055E-12 -2.6158E-03 | Normal calc: diag adjusted from 1.08742e+09 to 1.08742e+09 due to act coeff + --- H2O 9.7138E-02 3.9586E-05 -4.0628E-04 | Normal calc: diag adjusted from 10.1465 to 10.2632 due to act coeff + --- NaCl 3.9070E-32 9.1542E-34 -2.3430E-02 | Normal Calc + --- O2 8.7277E-69 2.0650E-70 -2.3660E-02 | Normal Calc + --- Cl- 2.1231E-01 -2.8979E-06 4.9496E-05 | Normal calc: diag adjusted from 7.70162 to 17.0801 due to act coeff + --- H2 1.8731E-07 5.1237E-11 -8.2061E-04 | Normal calc: diag adjusted from 1.60159e+07 to 1.60159e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8198E-09 1.8372E-09 1.7447E-11 | Normal Major Calc - --- H2O 1 9.6590E-02 9.7087E-02 4.9706E-04 | Normal Major Calc - --- NaCl 0 3.9051E-32 3.9991E-32 9.3923E-34 | minor species alternative calc - --- O2 0 8.7333E-69 8.8237E-69 9.0411E-71 | minor species alternative calc - --- Cl- 1 2.1279E-01 2.1237E-01-4.2024E-04 | Line Search reduced step size from -0.000420378 to -0.000420241 - --- H2 1 1.8663E-07 1.8724E-07 6.1376E-10 | Normal Major Calc + --- H+ 1 1.8392E-09 1.8416E-09 2.4055E-12 | Normal Major Calc + --- H2O 1 9.7138E-02 9.7177E-02 3.9586E-05 | Normal Major Calc + --- NaCl 0 3.9070E-32 3.9996E-32 9.2623E-34 | minor species alternative calc + --- O2 0 8.7277E-69 8.9367E-69 2.0896E-70 | minor species alternative calc + --- Cl- 1 2.1231E-01 2.1231E-01-2.8979E-06 | Line Search reduced step size from -2.8979e-06 to -2.89789e-06 + --- H2 1 1.8731E-07 1.8736E-07 5.1237E-11 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7872E+00 4.7876E+00 4.2024E-04 | - --- Na+ c 2.1279E-01 2.1237E-01-4.2024E-04 | - --- H2O(L) c 1.9034E+00 1.9029E+00-4.9706E-04 | - --- OH- c 1.8198E-09 1.8372E-09 1.7447E-11 | - --- OH c 3.7325E-07 3.7448E-07 1.2275E-09 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 2.8979E-06 | + --- Na+ c 2.1231E-01 2.1231E-01-2.8979E-06 | + --- H2O(L) c 1.9029E+00 1.9028E+00-3.9586E-05 | + --- OH- c 1.8392E-09 1.8416E-09 2.4055E-12 | + --- OH c 3.7463E-07 3.7473E-07 1.0247E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673426323E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458154E+03 - --- subroutine FORCE: Beginning Slope = -5.56486e-06 - --- subroutine FORCE: End Slope = -8.02969e-07 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458753E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458836E+03 + --- subroutine FORCE: Beginning Slope = -1.62267e-08 + --- subroutine FORCE: End Slope = -4.40514e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306909E+01 -2.306921E+01 - --- NaCl(S) 4.787212E+00 4.787632E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.127878E-01 2.123676E-01 -1.021357E+02 -1.021388E+02 - --- H2O(L) 1.903410E+00 1.902913E+00 -1.240041E+02 -1.240034E+02 - --- OH- 1.819801E-09 1.837249E-09 -1.088414E+02 -1.088318E+02 - --- OH 3.732511E-07 3.744786E-07 -1.076982E+02 -1.076951E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02 - --- H+ 1 1.819801E-09 1.837249E-09 -1.518179E+01 -1.517572E+01 -1.917491E-02 -4.154694E-03 - --- H2O 1 9.659005E-02 9.708711E-02 -1.240092E+02 -1.240042E+02 -5.130781E-03 -8.146386E-04 - --- NaCl 0 3.905142E-32 3.999065E-32 -1.745406E+02 -1.745169E+02 -2.376648E-02 -1.213289E-04 - --- O2 0 8.733281E-69 8.823692E-69 -1.827951E+02 -1.827849E+02 -1.029924E-02 -1.137849E-02 - --- Cl- 1 2.127878E-01 2.123676E-01 -7.237388E+01 -7.237699E+01 7.173345E-03 9.471745E-04 - --- H2 1 1.866255E-07 1.872393E-07 -3.262154E+01 -3.261838E+01 -9.866215E-03 -1.771065E-03 - --- Norms of Delta G(): 1.422276E-02 5.024005E-03 + --- N2 4.000000E+00 4.000000E+00 -2.306922E+01 -2.306923E+01 + --- NaCl(S) 4.787691E+00 4.787693E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123094E-01 2.123065E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902862E+00 1.902822E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.839222E-09 1.841627E-09 -1.088307E+02 -1.088294E+02 + --- OH 3.746269E-07 3.747294E-07 -1.076947E+02 -1.076944E+02 + --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 + --- H+ 1 1.839222E-09 1.841627E-09 -1.517515E+01 -1.517381E+01 -2.615760E-03 5.899551E-05 + --- H2O 1 9.713769E-02 9.717728E-02 -1.240037E+02 -1.240033E+02 -4.062821E-04 -5.605387E-06 + --- NaCl 0 3.906977E-32 3.999600E-32 -1.745402E+02 -1.745168E+02 -2.343036E-02 -9.661914E-06 + --- O2 0 8.727726E-69 8.936690E-69 -1.827958E+02 -1.827722E+02 -2.366046E-02 -1.070802E-03 + --- Cl- 1 2.123094E-01 2.123065E-01 -7.237744E+01 -7.237743E+01 4.949631E-05 7.543974E-05 + --- H2 1 1.873134E-07 1.873647E-07 -3.261800E+01 -3.261773E+01 -8.206112E-04 -2.330865E-05 + --- Norms of Delta G(): 1.364113E-02 4.390249E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3276477E+00 - --- air = 4.0970877E+00 - --- NaCl(S) = 4.7876324E+00 + --- NaCl_electrolyte = 2.3274354E+00 + --- air = 4.0971778E+00 + --- NaCl(S) = 4.7876935E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673426323E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458154E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458753E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458836E+03 --- Increment counter increased, step is accepted: 30 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2633,62 +2609,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8372E-09 3.8166E-12 -4.1547E-03 | Normal calc: diag adjusted from 1.08858e+09 to 1.08858e+09 due to act coeff - --- H2O 9.7087E-02 7.9333E-05 -8.1464E-04 | Normal calc: diag adjusted from 10.1518 to 10.2687 due to act coeff - --- NaCl 3.9991E-32 4.8520E-36 -1.2133E-04 | Normal Calc - --- O2 8.8237E-69 1.0040E-70 -1.1378E-02 | Normal Calc - --- Cl- 2.1237E-01 -5.5461E-05 9.4717E-04 | Normal calc: diag adjusted from 7.69916 to 17.0782 due to act coeff - --- H2 1.8724E-07 1.1054E-10 -1.7711E-03 | Normal calc: diag adjusted from 1.60223e+07 to 1.60223e+07 due to act coeff + --- H+ 1.8416E-09 -5.4324E-14 5.8996E-05 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7177E-02 5.4639E-07 -5.6054E-06 | Normal calc: diag adjusted from 10.1423 to 10.259 due to act coeff + --- NaCl 3.9996E-32 3.8644E-37 -9.6619E-06 | Normal Calc + --- O2 8.9367E-69 9.5694E-72 -1.0708E-03 | Normal Calc + --- Cl- 2.1231E-01 -4.4168E-06 7.5440E-05 | Normal calc: diag adjusted from 7.70171 to 17.0804 due to act coeff + --- H2 1.8736E-07 1.4557E-12 -2.3309E-05 | Normal calc: diag adjusted from 1.60116e+07 to 1.60116e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8372E-09 1.8411E-09 3.8166E-12 | Normal Major Calc - --- H2O 1 9.7087E-02 9.7166E-02 7.9333E-05 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 8.8237E-69 8.8237E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1237E-01 2.1231E-01-5.5459E-05 | Line Search reduced step size from -5.5461e-05 to -5.54586e-05 - --- H2 1 1.8724E-07 1.8735E-07 1.1054E-10 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09-5.4323E-14 | Line Search reduced step size from -5.43239e-14 to -5.43231e-14 + --- H2O 1 9.7177E-02 9.7178E-02 5.4639E-07 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9367E-69 8.9367E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1231E-01 2.1230E-01-4.4167E-06 | Line Search reduced step size from -4.41675e-06 to -4.41674e-06 + --- H2 1 1.8736E-07 1.8737E-07 1.4557E-12 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7876E+00 4.7877E+00 5.5459E-05 | - --- Na+ c 2.1237E-01 2.1231E-01-5.5459E-05 | - --- H2O(L) c 1.9029E+00 1.9028E+00-7.9333E-05 | - --- OH- c 1.8372E-09 1.8411E-09 3.8166E-12 | - --- OH c 3.7448E-07 3.7470E-07 2.2108E-10 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 4.4167E-06 | + --- Na+ c 2.1231E-01 2.1230E-01-4.4167E-06 | + --- H2O(L) c 1.9028E+00 1.9028E+00-5.4639E-07 | + --- OH- c 1.8416E-09 1.8416E-09-5.4323E-14 | + --- OH c 3.7473E-07 3.7473E-07 2.9115E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458154E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458823E+03 - --- subroutine FORCE: Beginning Slope = -1.17157e-07 - --- subroutine FORCE: End Slope = -1.67962e-08 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458836E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -3.3626e-10 + --- subroutine FORCE: End Slope = -9.19795e-12 --- 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) 4.787632E+00 4.787688E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123676E-01 2.123121E-01 -1.021388E+02 -1.021392E+02 - --- H2O(L) 1.902913E+00 1.902833E+00 -1.240034E+02 -1.240033E+02 - --- OH- 1.837249E-09 1.841065E-09 -1.088318E+02 -1.088297E+02 - --- OH 3.744786E-07 3.746997E-07 -1.076951E+02 -1.076945E+02 + --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 + --- NaCl(S) 4.787693E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123065E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902822E+00 1.902822E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841627E-09 1.841573E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747294E-07 3.747323E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.837249E-09 1.841065E-09 -1.517572E+01 -1.517408E+01 -4.154694E-03 -5.068985E-04 - --- H2O 1 9.708711E-02 9.716644E-02 -1.240042E+02 -1.240034E+02 -8.146386E-04 -1.060321E-04 - --- NaCl 0 3.999065E-32 3.999065E-32 -1.745169E+02 -1.745169E+02 -1.213289E-04 -1.406920E-04 - --- O2 0 8.823692E-69 8.823692E-69 -1.827849E+02 -1.827849E+02 -1.137849E-02 -1.350348E-02 - --- Cl- 1 2.123676E-01 2.123121E-01 -7.237699E+01 -7.237739E+01 9.471745E-04 1.511831E-04 - --- H2 1 1.872393E-07 1.873498E-07 -3.261838E+01 -3.261781E+01 -1.771065E-03 -2.362595E-04 - --- Norms of Delta G(): 5.024005E-03 5.518312E-03 + --- H+ 1 1.841627E-09 1.841573E-09 -1.517381E+01 -1.517388E+01 5.899551E-05 -5.419034E-05 + --- H2O 1 9.717728E-02 9.717783E-02 -1.240033E+02 -1.240033E+02 -5.605387E-06 -8.417087E-06 + --- NaCl 0 3.999600E-32 3.999600E-32 -1.745168E+02 -1.745168E+02 -9.661914E-06 -9.795271E-06 + --- O2 0 8.936690E-69 8.936690E-69 -1.827722E+02 -1.827722E+02 -1.070802E-03 -1.084878E-03 + --- Cl- 1 2.123065E-01 2.123021E-01 -7.237743E+01 -7.237746E+01 7.543974E-05 1.041256E-06 + --- H2 1 1.873647E-07 1.873661E-07 -3.261773E+01 -3.261772E+01 -2.330865E-05 -1.700194E-05 + --- Norms of Delta G(): 4.390249E-04 4.435378E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274575E+00 - --- air = 4.0971670E+00 - --- NaCl(S) = 4.7876879E+00 + --- NaCl_electrolyte = 2.3274260E+00 + --- air = 4.0971784E+00 + --- NaCl(S) = 4.7876979E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458154E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673458823E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458836E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 31 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2700,62 +2676,62 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8411E-09 4.6662E-13 -5.0690E-04 | Normal calc: diag adjusted from 1.08633e+09 to 1.08633e+09 due to act coeff - --- H2O 9.7166E-02 1.0334E-05 -1.0603E-04 | Normal calc: diag adjusted from 10.1434 to 10.2602 due to act coeff - --- NaCl 3.9991E-32 5.6264E-36 -1.4069E-04 | Normal Calc - --- O2 8.8237E-69 1.1915E-70 -1.3503E-02 | Normal Calc - --- Cl- 2.1231E-01 -8.8514E-06 1.5118E-04 | Normal calc: diag adjusted from 7.70148 to 17.0802 due to act coeff - --- H2 1.8735E-07 1.4754E-11 -2.3626E-04 | Normal calc: diag adjusted from 1.60128e+07 to 1.60128e+07 due to act coeff + --- H+ 1.8416E-09 4.9898E-14 -5.4190E-05 | Normal calc: diag adjusted from 1.08603e+09 to 1.08603e+09 due to act coeff + --- H2O 9.7178E-02 8.2046E-07 -8.4171E-06 | Normal calc: diag adjusted from 10.1422 to 10.259 due to act coeff + --- NaCl 3.9996E-32 3.9177E-37 -9.7953E-06 | Normal Calc + --- O2 8.9367E-69 9.6952E-72 -1.0849E-03 | Normal Calc + --- Cl- 2.1230E-01 -6.0962E-08 1.0413E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff + --- H2 1.8737E-07 1.0619E-12 -1.7002E-05 | Normal calc: diag adjusted from 1.60114e+07 to 1.60114e+07 due to act coeff ---------------------------------------------------------------------------------- --- 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 4.6662E-13 | Normal Major Calc - --- H2O 1 9.7166E-02 9.7177E-02 1.0334E-05 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 8.8237E-69 8.8237E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1231E-01 2.1230E-01-8.8513E-06 | Line Search reduced step size from -8.85139e-06 to -8.85133e-06 - --- H2 1 1.8735E-07 1.8736E-07 1.4754E-11 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 4.9898E-14 | Normal Major Calc + --- H2O 1 9.7178E-02 9.7179E-02 8.2046E-07 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9367E-69 8.9367E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-6.0962E-08 | Line Search reduced step size from -6.09617e-08 to -6.09617e-08 + --- H2 1 1.8737E-07 1.8737E-07 1.0619E-12 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 8.8513E-06 | - --- Na+ c 2.1231E-01 2.1230E-01-8.8513E-06 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.0334E-05 | - --- OH- c 1.8411E-09 1.8415E-09 4.6662E-13 | - --- OH c 3.7470E-07 3.7473E-07 2.9509E-11 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 6.0962E-08 | + --- Na+ c 2.1230E-01 2.1230E-01-6.0962E-08 | + --- H2O(L) c 1.9028E+00 1.9028E+00-8.2046E-07 | + --- OH- c 1.8416E-09 1.8416E-09 4.9898E-14 | + --- OH c 3.7473E-07 3.7473E-07 2.1237E-12 | --- 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 = -1.2128673458823E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03 - --- subroutine FORCE: Beginning Slope = -2.43395e-09 - --- subroutine FORCE: End Slope = -3.48702e-10 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 + --- subroutine FORCE: Beginning Slope = -6.96939e-12 + --- subroutine FORCE: End Slope = -1.90665e-13 --- subroutine FORCE 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) 4.787688E+00 4.787697E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123121E-01 2.123033E-01 -1.021392E+02 -1.021393E+02 - --- H2O(L) 1.902833E+00 1.902823E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841065E-09 1.841532E-09 -1.088297E+02 -1.088294E+02 - --- OH 3.746997E-07 3.747292E-07 -1.076945E+02 -1.076944E+02 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902822E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841573E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747323E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841065E-09 1.841532E-09 -1.517408E+01 -1.517390E+01 -5.068985E-04 -8.599162E-05 - --- H2O 1 9.716644E-02 9.717678E-02 -1.240034E+02 -1.240033E+02 -1.060321E-04 -1.687398E-05 - --- NaCl 0 3.999065E-32 3.999065E-32 -1.745169E+02 -1.745169E+02 -1.406920E-04 -1.432143E-04 - --- O2 0 8.823692E-69 8.823692E-69 -1.827849E+02 -1.827849E+02 -1.350348E-02 -1.378157E-02 - --- Cl- 1 2.123121E-01 2.123033E-01 -7.237739E+01 -7.237745E+01 1.511831E-04 1.969423E-05 - --- H2 1 1.873498E-07 1.873646E-07 -3.261781E+01 -3.261773E+01 -2.362595E-04 -3.691794E-05 - --- Norms of Delta G(): 5.518312E-03 5.626746E-03 + --- H+ 1 1.841573E-09 1.841623E-09 -1.517388E+01 -1.517386E+01 -5.419034E-05 1.246100E-06 + --- H2O 1 9.717783E-02 9.717865E-02 -1.240033E+02 -1.240033E+02 -8.417087E-06 -1.162111E-07 + --- NaCl 0 3.999600E-32 3.999600E-32 -1.745168E+02 -1.745168E+02 -9.795271E-06 -9.995522E-06 + --- O2 0 8.936690E-69 8.936690E-69 -1.827722E+02 -1.827722E+02 -1.084878E-03 -1.107063E-03 + --- Cl- 1 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 1.041256E-06 1.563565E-06 + --- H2 1 1.873661E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.700194E-05 -4.842496E-07 + --- Norms of Delta G(): 4.435378E-04 4.519759E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274294E+00 - --- air = 4.0971773E+00 - --- NaCl(S) = 4.7876967E+00 + --- NaCl_electrolyte = 2.3274250E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876980E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458823E+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: 32 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2767,61 +2743,61 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8415E-09 7.9178E-14 -8.5992E-05 | Normal calc: diag adjusted from 1.08605e+09 to 1.08605e+09 due to act coeff - --- H2O 9.7177E-02 1.6448E-06 -1.6874E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff - --- NaCl 3.9991E-32 5.7272E-36 -1.4321E-04 | Normal Calc - --- O2 8.8237E-69 1.2160E-70 -1.3782E-02 | Normal Calc - --- Cl- 2.1230E-01 -1.1530E-06 1.9694E-05 | Normal calc: diag adjusted from 7.70185 to 17.0805 due to act coeff - --- H2 1.8736E-07 2.3057E-12 -3.6918E-05 | Normal calc: diag adjusted from 1.60116e+07 to 1.60116e+07 due to act coeff + --- H+ 1.8416E-09 -1.1474E-15 1.2461E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 1.1328E-08 -1.1621E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 3.9978E-37 -9.9955E-06 | Normal Calc + --- O2 8.9367E-69 9.8935E-72 -1.1071E-03 | Normal Calc + --- Cl- 2.1230E-01 -9.1541E-08 1.5636E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff + --- H2 1.8737E-07 3.0244E-14 -4.8425E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- 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 7.9178E-14 | Normal Major Calc - --- H2O 1 9.7177E-02 9.7178E-02 1.6448E-06 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered - --- O2 0 8.8237E-69 8.8237E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-1.1530E-06 | Line Search reduced step size from -1.15303e-06 to -1.15303e-06 - --- H2 1 1.8736E-07 1.8737E-07 2.3057E-12 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09-1.1474E-15 | Line Search reduced step size from -1.14742e-15 to -1.14742e-15 + --- H2O 1 9.7179E-02 9.7179E-02 1.1328E-08 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered + --- O2 0 8.9367E-69 8.9367E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-9.1541E-08 | Line Search reduced step size from -9.1541e-08 to -9.1541e-08 + --- H2 1 1.8737E-07 1.8737E-07 3.0244E-14 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.1530E-06 | - --- Na+ c 2.1230E-01 2.1230E-01-1.1530E-06 | - --- H2O(L) c 1.9028E+00 1.9028E+00-1.6448E-06 | - --- OH- c 1.8415E-09 1.8416E-09 7.9178E-14 | - --- OH c 3.7473E-07 3.7473E-07 4.6114E-12 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 9.1541E-08 | + --- Na+ c 2.1230E-01 2.1230E-01-9.1541E-08 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.1328E-08 | + --- OH- c 1.8416E-09 1.8416E-09-1.1474E-15 | + --- OH c 3.7473E-07 3.7473E-07 6.0488E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -5.04621e-11 - --- subroutine FORCE: End Slope = -7.22855e-12 + --- subroutine FORCE: Beginning Slope = -1.44447e-13 + --- subroutine FORCE: End Slope = -3.95232e-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 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123033E-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- 1.841532E-09 1.841611E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747292E-07 3.747338E-07 -1.076944E+02 -1.076944E+02 + --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 + --- Na+ 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 + --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 + --- OH- 1.841623E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747344E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841532E-09 1.841611E-09 -1.517390E+01 -1.517386E+01 -8.599162E-05 -1.046262E-05 - --- H2O 1 9.717678E-02 9.717842E-02 -1.240033E+02 -1.240033E+02 -1.687398E-05 -2.197481E-06 - --- NaCl 0 3.999065E-32 3.999065E-32 -1.745169E+02 -1.745169E+02 -1.432143E-04 -1.436157E-04 - --- O2 0 8.823692E-69 8.823692E-69 -1.827849E+02 -1.827849E+02 -1.378157E-02 -1.382589E-02 - --- Cl- 1 2.123033E-01 2.123021E-01 -7.237745E+01 -7.237746E+01 1.969423E-05 3.134490E-06 - --- H2 1 1.873646E-07 1.873669E-07 -3.261773E+01 -3.261772E+01 -3.691794E-05 -4.899785E-06 - --- Norms of Delta G(): 5.626746E-03 5.644705E-03 + --- H+ 1 1.841623E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 1.246100E-06 -1.123135E-06 + --- H2O 1 9.717865E-02 9.717866E-02 -1.240033E+02 -1.240033E+02 -1.162111E-07 -1.744504E-07 + --- NaCl 0 3.999600E-32 3.999600E-32 -1.745168E+02 -1.745168E+02 -9.995522E-06 -9.998287E-06 + --- O2 0 8.936690E-69 8.936690E-69 -1.827722E+02 -1.827722E+02 -1.107063E-03 -1.107357E-03 + --- Cl- 1 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 1.563565E-06 2.158768E-08 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -4.842496E-07 -3.523782E-07 + --- Norms of Delta G(): 4.519759E-04 4.520952E-04 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274255E+00 - --- air = 4.0971790E+00 - --- NaCl(S) = 4.7876979E+00 + --- NaCl_electrolyte = 2.3274248E+00 + --- air = 4.0971792E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Increment counter increased, step is accepted: 33 --- Normal element abundance check - passed @@ -2836,27 +2812,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 9.6340E-15 -1.0463E-05 | Normal calc: diag adjusted from 1.08601e+09 to 1.08601e+09 due to act coeff - --- H2O 9.7178E-02 2.1420E-07 -2.1975E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff - --- NaCl 3.9991E-32 5.7433E-36 -1.4362E-04 | Normal Calc - --- O2 8.8237E-69 1.2200E-70 -1.3826E-02 | Normal Calc - --- Cl- 2.1230E-01 -1.8351E-07 3.1345E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff - --- H2 1.8737E-07 3.0602E-13 -4.8998E-06 | Normal calc: diag adjusted from 1.60114e+07 to 1.60114e+07 due to act coeff + --- H+ 1.8416E-09 1.0342E-15 -1.1231E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 1.7005E-08 -1.7445E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 3.9989E-37 -9.9983E-06 | Normal Calc + --- O2 8.9367E-69 9.8961E-72 -1.1074E-03 | Normal Calc + --- Cl- 2.1230E-01 -1.2639E-09 2.1588E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 2.2008E-14 -3.5238E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- 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 9.6340E-15 | Normal Major Calc - --- H2O 1 9.7178E-02 9.7179E-02 2.1420E-07 | Normal Major Calc - --- NaCl 0 3.9991E-32 3.9996E-32 5.7437E-36 | minor species alternative calc - --- O2 0 8.8237E-69 8.9465E-69 1.2284E-70 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01-1.8351E-07 | Line Search reduced step size from -1.83513e-07 to -1.83513e-07 - --- H2 1 1.8737E-07 1.8737E-07 3.0602E-13 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 1.0342E-15 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02 1.7005E-08 | Normal Major Calc + --- NaCl 0 3.9996E-32 3.9996E-32 3.9989E-37 | minor species alternative calc + --- O2 0 8.9367E-69 8.9466E-69 9.9016E-72 | minor species alternative calc + --- Cl- 1 2.1230E-01 2.1230E-01-1.2639E-09 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 2.2008E-14 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 1.8351E-07 | - --- Na+ c 2.1230E-01 2.1230E-01-1.8351E-07 | - --- H2O(L) c 1.9028E+00 1.9028E+00-2.1420E-07 | - --- OH- c 1.8416E-09 1.8416E-09 9.6340E-15 | - --- OH c 3.7473E-07 3.7473E-07 6.1204E-13 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.2639E-09 | + --- Na+ c 2.1230E-01 2.1230E-01-1.2639E-09 | + --- H2O(L) c 1.9028E+00 1.9028E+00-1.7005E-08 | + --- OH- c 1.8416E-09 1.8416E-09 1.0342E-15 | + --- OH c 3.7473E-07 3.7473E-07 4.4016E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2864,31 +2840,31 @@ 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 = -1.04593e-12 - --- subroutine FORCE: End Slope = -1.49824e-13 + --- subroutine FORCE: Beginning Slope = -2.99379e-15 + --- subroutine FORCE: End Slope = -8.19159e-17 --- 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 + --- 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- 1.841611E-09 1.841621E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747338E-07 3.747344E-07 -1.076944E+02 -1.076944E+02 + --- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841611E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -1.046262E-05 -1.781687E-06 - --- H2O 1 9.717842E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -2.197481E-06 -3.497247E-07 - --- NaCl 0 3.999065E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.436157E-04 -5.228068E-08 - --- O2 0 8.823692E-69 8.946535E-69 -1.827849E+02 -1.827711E+02 -1.382589E-02 -5.767845E-06 - --- Cl- 1 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01 3.134490E-06 4.082086E-07 - --- H2 1 1.873669E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -4.899785E-06 -7.652004E-07 - --- Norms of Delta G(): 5.644705E-03 2.493981E-06 + --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -1.123135E-06 2.583658E-08 + --- H2O 1 9.717866E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -1.744504E-07 -2.408612E-09 + --- NaCl 0 3.999600E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -9.998287E-06 -4.150394E-09 + --- O2 0 8.936690E-69 8.946592E-69 -1.827722E+02 -1.827711E+02 -1.107357E-03 -4.598006E-07 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 2.158768E-08 3.240633E-08 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -3.523782E-07 -1.003704E-08 + --- Norms of Delta G(): 4.520952E-04 1.885285E-07 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.3274249E+00 + --- NaCl_electrolyte = 2.3274248E+00 --- air = 4.0971792E+00 - --- NaCl(S) = 4.7876980E+00 + --- NaCl(S) = 4.7876981E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03 @@ -2904,27 +2880,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.6406E-15 -1.7817E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 3.4090E-08 -3.4972E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.0910E-39 -5.2281E-08 | Normal Calc - --- O2 8.9465E-69 5.1602E-74 -5.7678E-06 | Normal Calc - --- Cl- 2.1230E-01 -2.3899E-08 4.0821E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 4.7791E-14 -7.6520E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- H+ 1.8416E-09 -2.3791E-17 2.5837E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 2.3478E-10 -2.4086E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 1.6600E-40 -4.1504E-09 | Normal Calc + --- O2 8.9466E-69 4.1136E-75 -4.5980E-07 | Normal Calc + --- Cl- 2.1230E-01 -1.8973E-09 3.2406E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 6.2687E-16 -1.0037E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 1.6406E-15 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 3.4090E-08 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09-2.3791E-17 | Line Search reduced step size from -2.37906e-17 to -2.37906e-17 + --- H2O 1 9.7179E-02 9.7179E-02 2.3478E-10 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-2.3899E-08 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 4.7791E-14 | Normal Major Calc + --- O2 0 8.9466E-69 8.9466E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-1.8973E-09 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 6.2687E-16 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 2.3899E-08 | - --- Na+ c 2.1230E-01 2.1230E-01-2.3899E-08 | - --- H2O(L) c 1.9028E+00 1.9028E+00-3.4090E-08 | - --- OH- c 1.8416E-09 1.8416E-09 1.6406E-15 | - --- OH c 3.7473E-07 3.7473E-07 9.5582E-14 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 1.8973E-09 | + --- Na+ c 2.1230E-01 2.1230E-01-1.8973E-09 | + --- H2O(L) c 1.9028E+00 1.9028E+00-2.3478E-10 | + --- OH- c 1.8416E-09 1.8416E-09-2.3791E-17 | + --- OH c 3.7473E-07 3.7473E-07 1.2537E-15 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2932,26 +2908,26 @@ 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 = -2.1678e-14 - --- subroutine FORCE: End Slope = -3.10525e-15 + --- subroutine FORCE: Beginning Slope = -6.20491e-17 + --- subroutine FORCE: End Slope = -1.69779e-18 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+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- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747344E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 + --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 + --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.781687E-06 -2.168291E-07 - --- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.497247E-07 -4.554481E-08 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.228068E-08 -6.060105E-08 - --- O2 0 8.946535E-69 8.946535E-69 -1.827711E+02 -1.827711E+02 -5.767845E-06 -6.686558E-06 - --- Cl- 1 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 4.082086E-07 6.496570E-08 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -7.652004E-07 -1.015539E-07 - --- Norms of Delta G(): 2.493981E-06 2.731830E-06 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 2.583658E-08 -2.327801E-08 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -2.408612E-09 -3.615639E-09 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.150394E-09 -4.207692E-09 + --- O2 0 8.946592E-69 8.946592E-69 -1.827711E+02 -1.827711E+02 -4.598006E-07 -4.658799E-07 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 3.240633E-08 4.474288E-10 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.003704E-08 -7.303356E-09 + --- Norms of Delta G(): 1.885285E-07 1.904688E-07 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2971,27 +2947,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 1.9966E-16 -2.1683E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 4.4396E-09 -4.5545E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.4238E-39 -6.0601E-08 | Normal Calc - --- O2 8.9465E-69 5.9822E-74 -6.6866E-06 | Normal Calc - --- Cl- 2.1230E-01 -3.8035E-09 6.4966E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 6.3426E-15 -1.0155E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- H+ 1.8416E-09 2.1435E-17 -2.3278E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 3.5244E-10 -3.6156E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- NaCl 3.9996E-32 1.6829E-40 -4.2077E-09 | Normal Calc + --- O2 8.9466E-69 4.1680E-75 -4.6588E-07 | Normal Calc + --- Cl- 2.1230E-01 -2.6195E-11 4.4743E-10 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 4.5614E-16 -7.3034E-09 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8416E-09 1.8416E-09 1.9966E-16 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02 4.4396E-09 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09 2.1435E-17 | Line Search reduced step size from 2.14347e-17 to 2.14346e-17 + --- H2O 1 9.7179E-02 9.7179E-02 3.5244E-10 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- O2 0 8.9465E-69 8.9465E-69 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01-3.8035E-09 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 6.3426E-15 | Normal Major Calc + --- O2 0 8.9466E-69 8.9466E-69 0.0000E+00 | minor species not considered + --- Cl- 1 2.1230E-01 2.1230E-01-2.6195E-11 | Normal Major Calc + --- H2 1 1.8737E-07 1.8737E-07 4.5614E-16 | Normal Major Calc --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 3.8035E-09 | - --- Na+ c 2.1230E-01 2.1230E-01-3.8035E-09 | - --- H2O(L) c 1.9028E+00 1.9028E+00-4.4396E-09 | - --- OH- c 1.8416E-09 1.8416E-09 1.9966E-16 | - --- OH c 3.7473E-07 3.7473E-07 1.2685E-14 | + --- NaCl(S) c 4.7877E+00 4.7877E+00 2.6195E-11 | + --- Na+ c 2.1230E-01 2.1230E-01-2.6195E-11 | + --- H2O(L) c 1.9028E+00 1.9028E+00-3.5244E-10 | + --- OH- c 1.8416E-09 1.8416E-09 2.1435E-17 | + --- OH c 3.7473E-07 3.7473E-07 9.1227E-16 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2999,8 +2975,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -4.49296e-16 - --- subroutine FORCE: End Slope = -6.43593e-17 + --- subroutine FORCE: Beginning Slope = -1.28602e-18 + --- subroutine FORCE: End Slope = -3.51892e-20 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -3009,16 +2985,16 @@ VCS CALCULATION METHOD --- 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- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.168291E-07 -3.692691E-08 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.554481E-08 -7.248389E-09 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -6.060105E-08 -6.168463E-08 - --- O2 0 8.946535E-69 8.946535E-69 -1.827711E+02 -1.827711E+02 -6.686558E-06 -6.806104E-06 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 6.496570E-08 8.460532E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.015539E-07 -1.585954E-08 - --- Norms of Delta G(): 2.731830E-06 2.778747E-06 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.327801E-08 5.354792E-10 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.615639E-09 -4.992273E-11 + --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.207692E-09 -4.293724E-09 + --- O2 0 8.946592E-69 8.946592E-69 -1.827711E+02 -1.827711E+02 -4.658799E-07 -4.754097E-07 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 4.474288E-10 6.716618E-10 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -7.303356E-09 -2.080185E-10 + --- Norms of Delta G(): 1.904688E-07 1.940935E-07 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -3030,138 +3006,14 @@ VCS CALCULATION METHOD --- Increment counter increased, step is accepted: 36 --- Normal element abundance check - passed --- Check for an optimum basis passed - --- Equilibrium check for major species: H+ failed - -============================================================================================================== - Iteration = 36, Iterations since last evaluation of optimal basis = 34 (only major species) - ---------------------------------------------------------------------------------- - --- Subroutine vcs_RxnStepSizes called - Details: - ---------------------------------------------------------------------------------- - --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 3.4003E-17 -3.6927E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 7.0655E-10 -7.2484E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff - --- NaCl 3.9996E-32 2.4672E-39 -6.1685E-08 | Normal Calc - --- O2 8.9465E-69 6.0891E-74 -6.8061E-06 | Normal Calc - --- Cl- 2.1230E-01 -4.9533E-10 8.4605E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 9.9052E-16 -1.5860E-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 3.4003E-17 | Line Search reduced step size from 3.40027e-17 to 3.40027e-17 - --- H2O 1 9.7179E-02 9.7179E-02 7.0655E-10 | Line Search reduced step size from 7.06548e-10 to 7.06547e-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-01-4.9533E-10 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 9.9052E-16 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00 4.9533E-10 | - --- Na+ c 2.1230E-01 2.1230E-01-4.9533E-10 | - --- H2O(L) c 1.9028E+00 1.9028E+00-7.0655E-10 | - --- OH- c 1.8416E-09 1.8416E-09 3.4003E-17 | - --- OH c 3.7473E-07 3.7473E-07 1.9810E-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 = -9.31212e-18 - --- subroutine FORCE: End Slope = -1.33392e-18 - --- subroutine FORCE produced no adjustments, s2 < 0 - ------------------------------------------------------------------------------------------------------- - --- Summary of the Update (only major species): - --- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT - --- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01 - --- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02 - --- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.692691E-08 -4.493984E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -7.248389E-09 -9.439702E-10 - --- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -6.168463E-08 -6.185707E-08 - --- O2 0 8.946535E-69 8.946535E-69 -1.827711E+02 -1.827711E+02 -6.806104E-06 -6.825145E-06 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 8.460532E-09 1.346478E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.585954E-08 -2.104798E-09 - --- Norms of Delta G(): 2.778747E-06 2.786469E-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: 37 - --- Normal element abundance check - passed - --- Check for an optimum basis passed --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved --- Subroutine vcs_dfe called for components and minors --- Subroutine vcs_deltag called for minor noncomponents - --- Equilibrium check for minor species: O2 failed - -============================================================================================================== - Iteration = 37, Iterations since last evaluation of optimal basis = 35 (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 2.4741E-39 | minor species alternative calc - --- O2 0 8.9465E-69 8.9466E-69 6.1062E-74 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc - --- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc - --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- NaCl(S) c 4.7877E+00 4.7877E+00-2.4741E-39 | - --- Na+ c 2.1230E-01 2.1230E-01 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 1.2212E-73 | - --- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 | - --- OH c 3.7473E-07 3.7473E-07-2.4425E-73 | - --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | - -------------------------------------------------------------------------------- - --- Finished Main Loop - --- Subroutine vcs_dfe called for all species using tentative solution - --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.53038e-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 - --- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02 - --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 - --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 - --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.493984E-09 -4.493984E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -9.439702E-10 -9.439702E-10 - --- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -6.185707E-08 0.000000E+00 - --- O2 0 8.946535E-69 8.946596E-69 -1.827711E+02 -1.827711E+02 -6.825145E-06 0.000000E+00 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 1.346478E-09 1.346478E-09 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -2.104798E-09 -2.104798E-09 - --- Norms of Delta G(): 2.786469E-06 2.134250E-09 - --- 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: 38 - --- Normal element abundance check - passed - --- Check for an optimum basis passed - --- Reevaluate major-minor status of noncomponents: - --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved --- Equilibrium check for minor species: CONVERGENCE achieved --- Subroutine vcs_deltag called for all noncomponents --- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved + --- Subroutine vcs_dfe called for components and minors + --- Subroutine vcs_deltag called for minor noncomponents --- Equilibrium check for minor species: CONVERGENCE achieved --- Check the Full Element Abundances: passed --- Start rechecking deleted species in multispec phases @@ -3193,8 +3045,8 @@ VCS CALCULATION METHOD H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum - NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum - O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum + NaCl 3.9996395E-32 9.7619344E-33 -1.7452E+02 KMolNum + O2 8.9465917E-69 2.1835978E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -3203,12 +3055,12 @@ VCS CALCULATION METHOD | Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | | NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.49e-09 | - 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -9.44e-10 | - 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 0 | - 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 | 1.35e-09 | - 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.1e-09 | + 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.35e-10 | + 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.99e-11 | + 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.29e-09 | + 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.75e-07 | + 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.72e-10 | + 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.08e-10 | ------------------------------------------------------------------------------------------------------------------- @@ -3219,9 +3071,9 @@ 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 | -2.73006234974E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434115E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676795E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234953E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434127E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676804E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -3260,19 +3112,19 @@ Chemical Potentials of the Species: (dimensionless) H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + O2 8.9465917E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 38 NA + vcs_TP: 36 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 38 NA + vcs_TP: 1 36 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 81546f6c0..c7d1de168 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_out.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_out.txt @@ -201,8 +201,8 @@ VCS CALCULATION METHOD H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum - NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum - O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum + NaCl 3.9996395E-32 9.7619344E-33 -1.7452E+02 KMolNum + O2 8.9465917E-69 2.1835978E-69 -1.8277E+02 KMolNum -------------------------------------------------------------------------------- @@ -211,12 +211,12 @@ VCS CALCULATION METHOD | Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | | NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn | ------------------------------------------------------------------------------------------------------------------- - 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.49e-09 | - 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -9.44e-10 | - 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 0 | - 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 | 1.35e-09 | - 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.1e-09 | + 7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.35e-10 | + 8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.99e-11 | + 9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.29e-09 | + 10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.75e-07 | + 11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.72e-10 | + 12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.08e-10 | ------------------------------------------------------------------------------------------------------------------- @@ -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 | -2.73006234974E+02 | - 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434115E+02 | - 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676795E+02 | + 0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234953E+02 | + 1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434127E+02 | + 2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676804E+02 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 | ------------------------------------------------------------------------------------------------------------------------------------------------------------------------ @@ -268,19 +268,19 @@ Chemical Potentials of the Species: (dimensionless) H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00) NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | - O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | + O2 8.9465917E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | ------------------------------------------------------------------------------------------------------------------- Counters: Iterations Time (seconds) vcs_basopt: 2 NA - vcs_TP: 38 NA + vcs_TP: 36 NA -------------------------------------------------------------------------------- -------------------------------------------------------------------------------- TCounters: Num_Calls Total_Its Total_Time (seconds) vcs_basopt: 2 2 NA - vcs_TP: 1 38 NA + vcs_TP: 1 36 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 5be49a233..3452d3ae7 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 = 38 +Number VCS iterations = 36 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