From 60ae1d2c11204d8b051efe0345cd5d4e0324e575 Mon Sep 17 00:00:00 2001 From: Harry Moffat Date: Tue, 19 Apr 2011 16:45:04 +0000 Subject: [PATCH] Small rebaseline for roundoff error --- .../VCSnonideal/NaCl_equil/good_dout.txt | 880 +++++++++--------- 1 file changed, 440 insertions(+), 440 deletions(-) diff --git a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt index 6499cd319..cd46016da 100644 --- a/test_problems/VCSnonideal/NaCl_equil/good_dout.txt +++ b/test_problems/VCSnonideal/NaCl_equil/good_dout.txt @@ -464,17 +464,17 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01 --- H2O(L) 2.000000E+00 1.999600E+00 -1.237155E+02 -1.237155E+02 - --- OH- 1.100000E-26 4.546575E-25 -1.479320E+02 -1.442101E+02 - --- Na+ 1.100000E-26 6.521361E-25 -1.604244E+02 -1.563419E+02 + --- OH- 1.100000E-26 4.546584E-25 -1.479320E+02 -1.442101E+02 + --- Na+ 1.100000E-26 6.521374E-25 -1.604244E+02 -1.563419E+02 --- H2 1.100000E-26 6.600000E-27 -7.687542E+01 -7.738635E+01 --- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02 - --- H+ 1 1.100000E-26 4.546575E-25 -5.644851E+01 -5.272667E+01 -8.066500E+01 -7.322130E+01 + --- H+ 1 1.100000E-26 4.546584E-25 -5.644851E+01 -5.272666E+01 -8.066500E+01 -7.322130E+01 --- H2O 0 1.100000E-26 4.000000E-04 -1.814199E+02 -1.294722E+02 -5.770444E+01 -5.756680E+00 --- NaCl 0 1.100000E-26 3.904774E-32 -1.619682E+02 -1.745169E+02 1.254862E+01 -9.999499E-05 - --- Cl- 1 1.100000E-26 6.521361E-25 -1.306626E+02 -1.265800E+02 -1.165702E+02 -1.084051E+02 + --- Cl- 1 1.100000E-26 6.521374E-25 -1.306626E+02 -1.265800E+02 -1.165702E+02 -1.084051E+02 --- OH 0 0.000000E+00 1.100000E-26 -4.152353E+02 -1.526453E+02 -3.299575E+02 -6.762301E+01 --- O2 1 5.500000E-27 5.500000E-28 -8.652501E+01 -8.882770E+01 7.155163E+00 3.830627E+00 - --- Norms of Delta G(): 1.486079E+02 6.018542E+01 + --- Norms of Delta G(): 1.486079E+02 6.018541E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.9996000E+00 @@ -554,10 +554,10 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.5466E-25 1.6645E-23 -7.3221E+01 | Normal calc: diag adjusted from 4.39892e+24 to 4.39892e+24 due to act coeff + --- H+ 4.5466E-25 1.6645E-23 -7.3221E+01 | Normal calc: diag adjusted from 4.39891e+24 to 4.3989e+24 due to act coeff --- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc --- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc - --- Cl- 6.5214E-25 3.5347E-23 -1.0841E+02 | Normal calc: diag adjusted from 3.06684e+24 to 3.06684e+24 due to act coeff + --- Cl- 6.5214E-25 3.5348E-23 -1.0841E+02 | Normal calc: diag adjusted from 3.06684e+24 to 3.06683e+24 due to act coeff --- H2 6.6000E-27 2.6254E-25 -1.3525E+02 | Normal Calc --- O2 5.5000E-28 -5.5000E-28 2.7432E+02 | Delta damped from -8.38208e-26 to -5.5e-28 due to O2 going negative ---------------------------------------------------------------------------------- @@ -566,13 +566,13 @@ VCS CALCULATION METHOD --- H+ 1 4.5466E-25 1.7100E-23 1.6645E-23 | Normal Major Calc --- H2O 0 4.0000E-04 4.0000E-02 3.9600E-02 | minor species alternative calc --- NaCl 0 3.9048E-32 3.9052E-32 3.9048E-36 | minor species alternative calc - --- Cl- 1 6.5214E-25 3.6000E-23 3.5347E-23 | Normal Major Calc + --- Cl- 1 6.5214E-25 3.6000E-23 3.5348E-23 | Normal Major Calc --- H2 1 6.6000E-27 2.6914E-25 2.6254E-25 | Normal Major Calc --- O2 1 5.5000E-28 5.5000E-29-4.9500E-28 | initial nonpos kmoles= 0.000E+00 - --- NaCl(S) c 5.0000E+00 5.0000E+00-3.5347E-23 | + --- NaCl(S) c 5.0000E+00 5.0000E+00-3.5348E-23 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9996E+00 1.9600E+00-3.9600E-02 | - --- Na+ c 6.5214E-25 3.6000E-23 3.5347E-23 | + --- Na+ c 6.5214E-25 3.6000E-23 3.5348E-23 | --- OH- c 4.5466E-25 1.7100E-23 1.6645E-23 | --- OH c 1.1000E-26 5.3805E-25 5.2705E-25 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -591,14 +591,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305517E+01 --- H2O(L) 1.999600E+00 1.960000E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 6.521361E-25 3.599957E-23 -1.563419E+02 -1.523109E+02 - --- OH- 4.546575E-25 1.709997E-23 -1.442101E+02 -1.405629E+02 + --- Na+ 6.521374E-25 3.599971E-23 -1.563419E+02 -1.523108E+02 + --- OH- 4.546584E-25 1.710003E-23 -1.442101E+02 -1.405629E+02 --- OH 1.100000E-26 5.380528E-25 -1.526453E+02 -1.487651E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02 - --- H+ 1 4.546575E-25 1.709997E-23 -5.272667E+01 -4.907938E+01 -7.322130E+01 -6.592672E+01 + --- H+ 1 4.546584E-25 1.710003E-23 -5.272666E+01 -4.907937E+01 -7.322130E+01 -6.592672E+01 --- H2O 0 4.000000E-04 4.000000E-02 -1.294722E+02 -1.248769E+02 -5.756680E+00 -1.161360E+00 --- NaCl 0 3.904774E-32 3.905164E-32 -1.745169E+02 -1.745266E+02 -9.999499E-05 -9.850336E-03 - --- Cl- 1 6.521361E-25 3.599957E-23 -1.265800E+02 -1.225490E+02 -1.084051E+02 -1.003431E+02 + --- Cl- 1 6.521374E-25 3.599971E-23 -1.265800E+02 -1.225490E+02 -1.084051E+02 -1.003431E+02 --- H2 1 6.600000E-27 2.691364E-25 -7.738635E+01 -7.368805E+01 -1.352460E+02 -1.237873E+02 --- O2 1 5.500000E-28 5.500000E-29 -8.882770E+01 -9.114013E+01 2.743227E+02 2.564894E+02 --- Norms of Delta G(): 1.358250E+02 1.261788E+02 @@ -631,16 +631,16 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7100E-23 5.6367E-22 -6.5927E+01 | Normal calc: diag adjusted from 1.16959e+23 to 1.16959e+23 due to act coeff + --- H+ 1.7100E-23 5.6368E-22 -6.5927E+01 | Normal calc: diag adjusted from 1.16959e+23 to 1.16959e+23 due to act coeff --- H2O 4.0000E-02 4.6919E-02 -1.1614E+00 | Normal Calc --- NaCl 3.9052E-32 3.8467E-34 -9.8503E-03 | Normal Calc - --- Cl- 3.6000E-23 1.8062E-21 -1.0034E+02 | Normal calc: diag adjusted from 5.55562e+22 to 5.55562e+22 due to act coeff + --- Cl- 3.6000E-23 1.8062E-21 -1.0034E+02 | Normal calc: diag adjusted from 5.5556e+22 to 5.55559e+22 due to act coeff --- H2 2.6914E-25 1.1102E-23 -1.2379E+02 | Normal Calc --- O2 5.5000E-29 0.0000E+00 2.5649E+02 | Skipped: IC = 0 and DG >0: 2.565E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.7100E-23 5.8077E-22 5.6367E-22 | Normal Major Calc + --- H+ 1 1.7100E-23 5.8078E-22 5.6368E-22 | Normal Major Calc --- H2O 1 4.0000E-02 8.6919E-02 4.6919E-02 | Normal Major Calc --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered --- Cl- 1 3.6000E-23 1.8422E-21 1.8062E-21 | Normal Major Calc @@ -650,7 +650,7 @@ VCS CALCULATION METHOD --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9600E+00 1.9131E+00-4.6919E-02 | --- Na+ c 3.6000E-23 1.8422E-21 1.8062E-21 | - --- OH- c 1.7100E-23 5.8077E-22 5.6367E-22 | + --- OH- c 1.7100E-23 5.8078E-22 5.6368E-22 | --- OH c 5.3805E-25 2.2742E-23 2.2204E-23 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -668,14 +668,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.305517E+01 -2.306672E+01 --- H2O(L) 1.960000E+00 1.913081E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 3.599957E-23 1.842153E-21 -1.523109E+02 -1.483514E+02 - --- OH- 1.709997E-23 5.807723E-22 -1.405629E+02 -1.370133E+02 + --- Na+ 3.599971E-23 1.842164E-21 -1.523108E+02 -1.483514E+02 + --- OH- 1.710003E-23 5.807756E-22 -1.405629E+02 -1.370133E+02 --- OH 5.380528E-25 2.274244E-23 -1.487651E+02 -1.450326E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082215E+02 - --- H+ 1 1.709997E-23 5.807723E-22 -4.907938E+01 -4.552986E+01 -6.592672E+01 -5.882770E+01 + --- H+ 1 1.710003E-23 5.807756E-22 -4.907937E+01 -4.552986E+01 -6.592672E+01 -5.882769E+01 --- H2O 1 4.000000E-02 8.691895E-02 -1.248769E+02 -1.241123E+02 -1.161360E+00 -3.968102E-01 --- NaCl 0 3.905164E-32 3.905164E-32 -1.745266E+02 -1.745382E+02 -9.850336E-03 -2.139702E-02 - --- Cl- 1 3.599957E-23 1.842153E-21 -1.225490E+02 -1.185896E+02 -1.003431E+02 -9.242424E+01 + --- Cl- 1 3.599971E-23 1.842164E-21 -1.225490E+02 -1.185896E+02 -1.003431E+02 -9.242423E+01 --- H2 1 2.691364E-25 1.137133E-23 -7.368805E+01 -6.995596E+01 -1.237873E+02 -1.125902E+02 --- O2 0 5.500000E-29 5.500000E-29 -9.114013E+01 -9.115168E+01 2.564894E+02 2.415479E+02 --- Norms of Delta G(): 1.261788E+02 1.176329E+02 @@ -705,26 +705,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 5.8077E-22 1.7083E-20 -5.8828E+01 | Normal calc: diag adjusted from 3.44369e+21 to 3.44369e+21 due to act coeff + --- H+ 5.8078E-22 1.7083E-20 -5.8828E+01 | Normal calc: diag adjusted from 3.44367e+21 to 3.44366e+21 due to act coeff --- H2O 8.6919E-02 3.5240E-02 -3.9681E-01 | Normal Calc --- NaCl 3.9052E-32 8.3559E-34 -2.1397E-02 | Normal Calc - --- Cl- 1.8422E-21 8.5130E-20 -9.2424E+01 | Normal calc: diag adjusted from 1.08569e+21 to 1.08569e+21 due to act coeff + --- Cl- 1.8422E-21 8.5130E-20 -9.2424E+01 | Normal calc: diag adjusted from 1.08568e+21 to 1.08568e+21 due to act coeff --- H2 1.1371E-23 4.2676E-22 -1.1259E+02 | Normal Calc --- O2 5.5000E-29 0.0000E+00 2.4155E+02 | Skipped: IC = 0 and DG >0: 2.415E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 5.8077E-22 1.7664E-20 1.7083E-20 | Normal Major Calc + --- H+ 1 5.8078E-22 1.7664E-20 1.7083E-20 | Normal Major Calc --- H2O 1 8.6919E-02 1.2216E-01 3.5240E-02 | Normal Major Calc --- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.8422E-21 8.6972E-20 8.5130E-20 | Normal Major Calc + --- Cl- 1 1.8422E-21 8.6973E-20 8.5130E-20 | Normal Major Calc --- H2 1 1.1371E-23 4.3814E-22 4.2676E-22 | Normal Major Calc --- O2 0 5.5000E-29 5.5000E-29 0.0000E+00 | minor species not considered --- NaCl(S) c 5.0000E+00 5.0000E+00-8.5130E-20 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9131E+00 1.8778E+00-3.5240E-02 | - --- Na+ c 1.8422E-21 8.6972E-20 8.5130E-20 | - --- OH- c 5.8077E-22 1.7664E-20 1.7083E-20 | + --- Na+ c 1.8422E-21 8.6973E-20 8.5130E-20 | + --- OH- c 5.8078E-22 1.7664E-20 1.7083E-20 | --- OH c 2.2742E-23 8.7627E-22 8.5353E-22 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -742,14 +742,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.306672E+01 -2.307531E+01 --- H2O(L) 1.913081E+00 1.877841E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.842153E-21 8.697195E-20 -1.483514E+02 -1.444782E+02 - --- OH- 5.807723E-22 1.766352E-20 -1.370133E+02 -1.335799E+02 + --- Na+ 1.842164E-21 8.697260E-20 -1.483514E+02 -1.444782E+02 + --- OH- 5.807756E-22 1.766365E-20 -1.370133E+02 -1.335798E+02 --- OH 2.274244E-23 8.762709E-22 -1.450326E+02 -1.413898E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082215E+02 -5.082301E+02 - --- H+ 1 5.807723E-22 1.766352E-20 -4.552986E+01 -4.209637E+01 -5.882770E+01 -5.196072E+01 + --- H+ 1 5.807756E-22 1.766365E-20 -4.552986E+01 -4.209637E+01 -5.882769E+01 -5.196071E+01 --- H2O 1 8.691895E-02 1.221587E-01 -1.241123E+02 -1.237806E+02 -3.968102E-01 -6.505054E-02 --- NaCl 0 3.905164E-32 3.905164E-32 -1.745382E+02 -1.745468E+02 -2.139702E-02 -2.998264E-02 - --- Cl- 1 1.842153E-21 8.697195E-20 -1.185896E+02 -1.147163E+02 -9.242424E+01 -8.467775E+01 + --- Cl- 1 1.842164E-21 8.697260E-20 -1.185896E+02 -1.147163E+02 -9.242423E+01 -8.467774E+01 --- H2 1 1.137133E-23 4.381355E-22 -6.995596E+01 -6.631312E+01 -1.125902E+02 -1.016617E+02 --- O2 0 5.500000E-29 5.500000E-29 -9.115168E+01 -9.116027E+01 2.415479E+02 2.269679E+02 --- Norms of Delta G(): 1.176329E+02 1.093311E+02 @@ -781,26 +781,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.7664E-20 4.5890E-19 -5.1961E+01 | Normal calc: diag adjusted from 1.13228e+20 to 1.13228e+20 due to act coeff + --- H+ 1.7664E-20 4.5891E-19 -5.1961E+01 | Normal calc: diag adjusted from 1.13227e+20 to 1.13227e+20 due to act coeff --- H2O 1.2216E-01 8.1892E-03 -6.5051E-02 | Normal Calc --- NaCl 3.9052E-32 1.1709E-33 -2.9983E-02 | Normal Calc - --- Cl- 8.6972E-20 3.6823E-18 -8.4678E+01 | Normal calc: diag adjusted from 2.29959e+19 to 2.29959e+19 due to act coeff + --- Cl- 8.6973E-20 3.6823E-18 -8.4678E+01 | Normal calc: diag adjusted from 2.29957e+19 to 2.29957e+19 due to act coeff --- H2 4.3814E-22 1.4847E-20 -1.0166E+02 | Normal Calc --- O2 5.5000E-29 0.0000E+00 2.2697E+02 | Skipped: IC = 0 and DG >0: 2.270E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.7664E-20 4.7657E-19 4.5890E-19 | Normal Major Calc + --- H+ 1 1.7664E-20 4.7657E-19 4.5891E-19 | Normal Major Calc --- H2O 1 1.2216E-01 1.3035E-01 8.1892E-03 | Normal Major Calc --- NaCl 0 3.9052E-32 4.0240E-32 1.1886E-33 | minor species alternative calc - --- Cl- 1 8.6972E-20 3.7693E-18 3.6823E-18 | Normal Major Calc + --- Cl- 1 8.6973E-20 3.7693E-18 3.6823E-18 | Normal Major Calc --- H2 1 4.3814E-22 1.5285E-20 1.4847E-20 | Normal Major Calc --- O2 0 5.5000E-29 5.5000E-39-5.5000E-29 | minor species alternative calc --- NaCl(S) c 5.0000E+00 5.0000E+00-3.6823E-18 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8778E+00 1.8697E+00-8.1892E-03 | - --- Na+ c 8.6972E-20 3.7693E-18 3.6823E-18 | - --- OH- c 1.7664E-20 4.7657E-19 4.5890E-19 | + --- Na+ c 8.6973E-20 3.7693E-18 3.6823E-18 | + --- OH- c 1.7664E-20 4.7657E-19 4.5891E-19 | --- OH c 8.7627E-22 3.0571E-20 2.9694E-20 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -818,14 +818,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307531E+01 -2.307729E+01 --- H2O(L) 1.877841E+00 1.869652E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 8.697195E-20 3.769267E-18 -1.444782E+02 -1.407048E+02 - --- OH- 1.766352E-20 4.765682E-19 -1.335799E+02 -1.302804E+02 + --- Na+ 8.697260E-20 3.769301E-18 -1.444782E+02 -1.407048E+02 + --- OH- 1.766365E-20 4.765725E-19 -1.335798E+02 -1.302804E+02 --- OH 8.762709E-22 3.057066E-20 -1.413898E+02 -1.378397E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082301E+02 -5.082321E+02 - --- H+ 1 1.766352E-20 4.765682E-19 -4.209637E+01 -3.879689E+01 -5.196072E+01 -4.536176E+01 + --- H+ 1 1.766365E-20 4.765725E-19 -4.209637E+01 -3.879688E+01 -5.196071E+01 -4.536174E+01 --- H2O 1 1.221587E-01 1.303479E-01 -1.237806E+02 -1.237177E+02 -6.505054E-02 -2.149391E-03 --- NaCl 0 3.905164E-32 4.024024E-32 -1.745468E+02 -1.745188E+02 -2.998264E-02 -1.984652E-03 - --- Cl- 1 8.697195E-20 3.769267E-18 -1.147163E+02 -1.109429E+02 -8.467775E+01 -7.713091E+01 + --- Cl- 1 8.697260E-20 3.769301E-18 -1.147163E+02 -1.109429E+02 -8.467774E+01 -7.713089E+01 --- H2 1 4.381355E-22 1.528533E-20 -6.631312E+01 -6.276298E+01 -1.016617E+02 -9.101127E+01 --- O2 0 5.500000E-29 5.499996E-39 -9.116027E+01 -1.141881E+02 2.269679E+02 1.897395E+02 --- Norms of Delta G(): 1.093311E+02 9.335505E+01 @@ -856,10 +856,10 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.7657E-19 1.0809E-17 -4.5362E+01 | Normal calc: diag adjusted from 4.19667e+18 to 4.19667e+18 due to act coeff + --- H+ 4.7657E-19 1.0809E-17 -4.5362E+01 | Normal calc: diag adjusted from 4.19663e+18 to 4.19663e+18 due to act coeff --- H2O 1.3035E-01 2.8930E-04 -2.1494E-03 | Normal Calc --- NaCl 4.0240E-32 7.9863E-35 -1.9847E-03 | Normal Calc - --- Cl- 3.7693E-18 1.4536E-16 -7.7131E+01 | Normal calc: diag adjusted from 5.30607e+17 to 5.30607e+17 due to act coeff + --- Cl- 3.7693E-18 1.4537E-16 -7.7131E+01 | Normal calc: diag adjusted from 5.30602e+17 to 5.30601e+17 due to act coeff --- H2 1.5285E-20 4.6371E-19 -9.1011E+01 | Normal Calc --- O2 5.5000E-39 0.0000E+00 1.8974E+02 | Skipped: IC = 0 and DG >0: 1.897E+02 ---------------------------------------------------------------------------------- @@ -868,13 +868,13 @@ VCS CALCULATION METHOD --- H+ 1 4.7657E-19 1.1286E-17 1.0809E-17 | Normal Major Calc --- H2O 1 1.3035E-01 1.3064E-01 2.8930E-04 | Normal Major Calc --- NaCl 0 4.0240E-32 4.0240E-32 0.0000E+00 | minor species not considered - --- Cl- 1 3.7693E-18 1.4913E-16 1.4536E-16 | Normal Major Calc + --- Cl- 1 3.7693E-18 1.4913E-16 1.4537E-16 | Normal Major Calc --- H2 1 1.5285E-20 4.7900E-19 4.6371E-19 | Normal Major Calc --- O2 0 5.5000E-39 5.5000E-39 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.4536E-16 | + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.4537E-16 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8697E+00 1.8694E+00-2.8930E-04 | - --- Na+ c 3.7693E-18 1.4913E-16 1.4536E-16 | + --- Na+ c 3.7693E-18 1.4913E-16 1.4537E-16 | --- OH- c 4.7657E-19 1.1286E-17 1.0809E-17 | --- OH c 3.0571E-20 9.5800E-19 9.2742E-19 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -893,14 +893,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307729E+01 -2.307736E+01 --- H2O(L) 1.869652E+00 1.869363E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 3.769267E-18 1.491328E-16 -1.407048E+02 -1.370267E+02 - --- OH- 4.765682E-19 1.128556E-17 -1.302804E+02 -1.271156E+02 + --- Na+ 3.769301E-18 1.491344E-16 -1.407048E+02 -1.370267E+02 + --- OH- 4.765725E-19 1.128567E-17 -1.302804E+02 -1.271155E+02 --- OH 3.057066E-20 9.579955E-19 -1.378397E+02 -1.343949E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082322E+02 - --- H+ 1 4.765682E-19 1.128556E-17 -3.879689E+01 -3.563207E+01 -4.536176E+01 -3.903212E+01 + --- H+ 1 4.765725E-19 1.128567E-17 -3.879688E+01 -3.563206E+01 -4.536174E+01 -3.903210E+01 --- H2O 1 1.303479E-01 1.306372E-01 -1.237177E+02 -1.237155E+02 -2.149391E-03 -2.456850E-06 --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -1.984652E-03 -2.054692E-03 - --- Cl- 1 3.769267E-18 1.491328E-16 -1.109429E+02 -1.072648E+02 -7.713091E+01 -6.977469E+01 + --- Cl- 1 3.769301E-18 1.491344E-16 -1.109429E+02 -1.072648E+02 -7.713089E+01 -6.977467E+01 --- H2 1 1.528533E-20 4.789978E-19 -6.276298E+01 -5.931825E+01 -9.101127E+01 -8.067707E+01 --- O2 0 5.499996E-39 5.499996E-39 -1.141881E+02 -1.141882E+02 1.897395E+02 1.759605E+02 --- Norms of Delta G(): 9.335505E+01 8.550136E+01 @@ -930,10 +930,10 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.1286E-17 2.2025E-16 -3.9032E+01 | Normal calc: diag adjusted from 1.77218e+17 to 1.77218e+17 due to act coeff + --- H+ 1.1286E-17 2.2025E-16 -3.9032E+01 | Normal calc: diag adjusted from 1.77216e+17 to 1.77216e+17 due to act coeff --- H2O 1.3064E-01 3.3144E-07 -2.4569E-06 | Normal Calc --- NaCl 4.0240E-32 8.2681E-35 -2.0547E-03 | Normal Calc - --- Cl- 1.4913E-16 5.2028E-15 -6.9775E+01 | Normal calc: diag adjusted from 1.34109e+16 to 1.34109e+16 due to act coeff + --- Cl- 1.4913E-16 5.2029E-15 -6.9775E+01 | Normal calc: diag adjusted from 1.34107e+16 to 1.34107e+16 due to act coeff --- H2 4.7900E-19 1.2881E-17 -8.0677E+01 | Normal Calc --- O2 5.5000E-39 0.0000E+00 1.7596E+02 | Skipped: IC = 0 and DG >0: 1.760E+02 ---------------------------------------------------------------------------------- @@ -942,13 +942,13 @@ VCS CALCULATION METHOD --- H+ 1 1.1286E-17 2.3154E-16 2.2025E-16 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01 3.3144E-07 | Normal Major Calc --- NaCl 0 4.0240E-32 4.0240E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.4913E-16 5.3520E-15 5.2028E-15 | Normal Major Calc + --- Cl- 1 1.4913E-16 5.3520E-15 5.2029E-15 | Normal Major Calc --- H2 1 4.7900E-19 1.3360E-17 1.2881E-17 | Normal Major Calc --- O2 0 5.5000E-39 5.5000E-39 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-5.2028E-15 | + --- NaCl(S) c 5.0000E+00 5.0000E+00-5.2029E-15 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00-3.3144E-07 | - --- Na+ c 1.4913E-16 5.3520E-15 5.2028E-15 | + --- Na+ c 1.4913E-16 5.3520E-15 5.2029E-15 | --- OH- c 1.1286E-17 2.3154E-16 2.2025E-16 | --- OH c 9.5800E-19 2.6721E-17 2.5763E-17 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -959,7 +959,7 @@ VCS CALCULATION METHOD --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- subroutine FORCE: Beginning Slope = -1.18696e-12 - --- subroutine FORCE: End Slope = -3.33948e-13 + --- subroutine FORCE: End Slope = -3.33952e-13 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -967,14 +967,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869363E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.491328E-16 5.351979E-15 -1.370267E+02 -1.334463E+02 - --- OH- 1.128556E-17 2.315351E-16 -1.271156E+02 -1.240943E+02 + --- Na+ 1.491344E-16 5.352045E-15 -1.370267E+02 -1.334463E+02 + --- OH- 1.128567E-17 2.315378E-16 -1.271155E+02 -1.240943E+02 --- OH 9.579955E-19 2.672075E-17 -1.343949E+02 -1.310666E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 1.128556E-17 2.315351E-16 -3.563207E+01 -3.261086E+01 -3.903212E+01 -3.298970E+01 + --- H+ 1 1.128567E-17 2.315378E-16 -3.563206E+01 -3.261085E+01 -3.903210E+01 -3.298968E+01 --- H2O 1 1.306372E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.456850E-06 -3.225864E-12 --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -2.054692E-03 -2.054772E-03 - --- Cl- 1 1.491328E-16 5.351979E-15 -1.072648E+02 -1.036844E+02 -6.977469E+01 -6.261392E+01 + --- Cl- 1 1.491344E-16 5.352045E-15 -1.072648E+02 -1.036844E+02 -6.977467E+01 -6.261389E+01 --- H2 1 4.789978E-19 1.336038E-17 -5.931825E+01 -5.598989E+01 -8.067707E+01 -7.069201E+01 --- O2 0 5.499996E-39 5.499996E-39 -1.141882E+02 -1.141882E+02 1.759605E+02 1.626471E+02 --- Norms of Delta G(): 8.550136E+01 7.795325E+01 @@ -1004,26 +1004,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.3154E-16 3.8191E-15 -3.2990E+01 | Normal calc: diag adjusted from 8.638e+15 to 8.638e+15 due to act coeff + --- H+ 2.3154E-16 3.8192E-15 -3.2990E+01 | Normal calc: diag adjusted from 8.6379e+15 to 8.63789e+15 due to act coeff --- H2O 1.3064E-01 0.0000E+00 -3.2259E-12 | Skipped: superconverged DG = -3.226E-12 --- NaCl 4.0240E-32 8.2685E-35 -2.0548E-03 | Normal Calc - --- Cl- 5.3520E-15 1.6755E-13 -6.2614E+01 | Normal calc: diag adjusted from 3.73694e+14 to 3.73693e+14 due to act coeff + --- Cl- 5.3520E-15 1.6756E-13 -6.2614E+01 | Normal calc: diag adjusted from 3.73689e+14 to 3.73688e+14 due to act coeff --- H2 1.3360E-17 3.1482E-16 -7.0692E+01 | Normal Calc --- O2 5.5000E-39 0.0000E+00 1.6265E+02 | Skipped: IC = 0 and DG >0: 1.626E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.3154E-16 4.0507E-15 3.8191E-15 | Normal Major Calc + --- H+ 1 2.3154E-16 4.0507E-15 3.8192E-15 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged --- NaCl 0 4.0240E-32 4.0240E-32 0.0000E+00 | minor species not considered - --- Cl- 1 5.3520E-15 1.7291E-13 1.6755E-13 | Normal Major Calc + --- Cl- 1 5.3520E-15 1.7291E-13 1.6756E-13 | Normal Major Calc --- H2 1 1.3360E-17 3.2818E-16 3.1482E-16 | Normal Major Calc --- O2 0 5.5000E-39 5.5000E-39 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-1.6755E-13 | + --- NaCl(S) c 5.0000E+00 5.0000E+00-1.6756E-13 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00-4.4488E-15 | - --- Na+ c 5.3520E-15 1.7291E-13 1.6755E-13 | - --- OH- c 2.3154E-16 4.0507E-15 3.8191E-15 | + --- Na+ c 5.3520E-15 1.7291E-13 1.6756E-13 | + --- OH- c 2.3154E-16 4.0507E-15 3.8192E-15 | --- OH c 2.6721E-17 6.5637E-16 6.2965E-16 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1032,8 +1032,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03 - --- subroutine FORCE: Beginning Slope = -1.06395e-11 - --- subroutine FORCE: End Slope = -9.44999e-12 + --- subroutine FORCE: Beginning Slope = -1.06396e-11 + --- subroutine FORCE: End Slope = -9.45012e-12 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1041,14 +1041,14 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 5.351979E-15 1.729062E-13 -1.334463E+02 -1.299710E+02 - --- OH- 2.315351E-16 4.050672E-15 -1.240943E+02 -1.212324E+02 + --- Na+ 5.352045E-15 1.729085E-13 -1.334463E+02 -1.299710E+02 + --- OH- 2.315378E-16 4.050722E-15 -1.240943E+02 -1.212324E+02 --- OH 2.672075E-17 6.563687E-16 -1.310666E+02 -1.278653E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 2.315351E-16 4.050672E-15 -3.261086E+01 -2.974896E+01 -3.298970E+01 -2.726589E+01 + --- H+ 1 2.315378E-16 4.050722E-15 -3.261085E+01 -2.974895E+01 -3.298968E+01 -2.726587E+01 --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.225864E-12 -3.026912E-12 --- NaCl 0 4.024024E-32 4.024024E-32 -1.745188E+02 -1.745188E+02 -2.054772E-03 -2.054772E-03 - --- Cl- 1 5.351979E-15 1.729062E-13 -1.036844E+02 -1.002091E+02 -6.261392E+01 -5.566336E+01 + --- Cl- 1 5.352045E-15 1.729085E-13 -1.036844E+02 -1.002091E+02 -6.261389E+01 -5.566333E+01 --- H2 1 1.336038E-17 3.281844E-16 -5.598989E+01 -5.278861E+01 -7.069201E+01 -6.108817E+01 --- O2 0 5.499996E-39 5.499996E-39 -1.141882E+02 -1.141882E+02 1.626471E+02 1.498420E+02 --- Norms of Delta G(): 7.795325E+01 7.074156E+01 @@ -1080,16 +1080,16 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.0507E-15 5.5223E-14 -2.7266E+01 | Normal calc: diag adjusted from 4.93745e+14 to 4.93745e+14 due to act coeff + --- H+ 4.0507E-15 5.5223E-14 -2.7266E+01 | Normal calc: diag adjusted from 4.93739e+14 to 4.93739e+14 due to act coeff --- H2O 1.3064E-01 0.0000E+00 -3.0269E-12 | Skipped: superconverged DG = -3.027E-12 --- NaCl 4.0240E-32 8.2685E-35 -2.0548E-03 | Normal Calc - --- Cl- 1.7291E-13 4.8123E-12 -5.5663E+01 | Normal calc: diag adjusted from 1.1567e+13 to 1.1567e+13 due to act coeff + --- Cl- 1.7291E-13 4.8123E-12 -5.5663E+01 | Normal calc: diag adjusted from 1.15668e+13 to 1.15668e+13 due to act coeff --- H2 3.2818E-16 6.6827E-15 -6.1088E+01 | Normal Calc --- O2 5.5000E-39 0.0000E+00 1.4984E+02 | Skipped: IC = 0 and DG >0: 1.498E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.0507E-15 5.9273E-14 5.5223E-14 | Normal Major Calc + --- H+ 1 4.0507E-15 5.9274E-14 5.5223E-14 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged --- NaCl 0 4.0240E-32 4.0323E-32 8.2770E-35 | minor species alternative calc --- Cl- 1 1.7291E-13 4.9852E-12 4.8123E-12 | Normal Major Calc @@ -1097,9 +1097,9 @@ VCS CALCULATION METHOD --- O2 0 5.5000E-39 5.5000E-49-5.5000E-39 | minor species alternative calc --- NaCl(S) c 5.0000E+00 5.0000E+00-4.8123E-12 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00-6.8588E-14 | + --- H2O(L) c 1.8694E+00 1.8694E+00-6.8589E-14 | --- Na+ c 1.7291E-13 4.9852E-12 4.8123E-12 | - --- OH- c 4.0507E-15 5.9273E-14 5.5223E-14 | + --- OH- c 4.0507E-15 5.9274E-14 5.5223E-14 | --- OH c 6.5637E-16 1.4022E-14 1.3365E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1108,8 +1108,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932459E+03 - --- subroutine FORCE: Beginning Slope = -2.69781e-10 - --- subroutine FORCE: End Slope = -2.37071e-10 + --- subroutine FORCE: Beginning Slope = -2.69785e-10 + --- subroutine FORCE: End Slope = -2.37074e-10 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1117,17 +1117,17 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.729062E-13 4.985182E-12 -1.299710E+02 -1.266095E+02 - --- OH- 4.050672E-15 5.927327E-14 -1.212324E+02 -1.185492E+02 + --- Na+ 1.729085E-13 4.985249E-12 -1.299710E+02 -1.266095E+02 + --- OH- 4.050722E-15 5.927399E-14 -1.212324E+02 -1.185492E+02 --- OH 6.563687E-16 1.402182E-14 -1.278653E+02 -1.248036E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 4.050672E-15 5.927327E-14 -2.974896E+01 -2.706569E+01 -2.726589E+01 -2.189936E+01 + --- H+ 1 4.050722E-15 5.927399E-14 -2.974895E+01 -2.706568E+01 -2.726587E+01 -2.189934E+01 --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.026912E-12 2.174261E-12 --- NaCl 0 4.024024E-32 4.032301E-32 -1.745188E+02 -1.745168E+02 -2.054772E-03 0.000000E+00 - --- Cl- 1 1.729062E-13 4.985182E-12 -1.002091E+02 -9.684768E+01 -5.566336E+01 -4.894043E+01 + --- Cl- 1 1.729085E-13 4.985249E-12 -1.002091E+02 -9.684767E+01 -5.566333E+01 -4.894040E+01 --- H2 1 3.281844E-16 7.010911E-15 -5.278861E+01 -4.972696E+01 -6.108817E+01 -5.190322E+01 --- O2 0 5.499996E-39 5.499996E-49 -1.141882E+02 -1.372140E+02 1.498420E+02 1.145695E+02 - --- Norms of Delta G(): 7.074156E+01 5.581945E+01 + --- Norms of Delta G(): 7.074156E+01 5.581944E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8693625E+00 @@ -1155,26 +1155,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 5.9273E-14 6.4902E-13 -2.1899E+01 | Normal calc: diag adjusted from 3.3742e+13 to 3.3742e+13 due to act coeff + --- H+ 5.9274E-14 6.4903E-13 -2.1899E+01 | Normal calc: diag adjusted from 3.37416e+13 to 3.37416e+13 due to act coeff --- H2O 1.3064E-01 0.0000E+00 2.1743E-12 | Skipped: superconverged DG = 2.174E-12 --- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00 - --- Cl- 4.9852E-12 1.2199E-10 -4.8940E+01 | Normal calc: diag adjusted from 4.01189e+11 to 4.01186e+11 due to act coeff + --- Cl- 4.9852E-12 1.2199E-10 -4.8940E+01 | Normal calc: diag adjusted from 4.01184e+11 to 4.01181e+11 due to act coeff --- H2 7.0109E-15 1.2130E-13 -5.1903E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 1.1457E+02 | Skipped: IC = 0 and DG >0: 1.146E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 5.9273E-14 7.0830E-13 6.4902E-13 | Normal Major Calc + --- H+ 1 5.9274E-14 7.0830E-13 6.4903E-13 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 4.9852E-12 1.2697E-10 1.2199E-10 | Normal Major Calc + --- Cl- 1 4.9852E-12 1.2698E-10 1.2199E-10 | Normal Major Calc --- H2 1 7.0109E-15 1.2831E-13 1.2130E-13 | Normal Major Calc --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered --- NaCl(S) c 5.0000E+00 5.0000E+00-1.2199E-10 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00-8.9162E-13 | - --- Na+ c 4.9852E-12 1.2697E-10 1.2199E-10 | - --- OH- c 5.9273E-14 7.0830E-13 6.4902E-13 | + --- Na+ c 4.9852E-12 1.2698E-10 1.2199E-10 | + --- OH- c 5.9274E-14 7.0830E-13 6.4903E-13 | --- OH c 1.4022E-14 2.5661E-13 2.4259E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1183,8 +1183,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932459E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932513E+03 - --- subroutine FORCE: Beginning Slope = -5.99072e-09 - --- subroutine FORCE: End Slope = -5.19657e-09 + --- subroutine FORCE: Beginning Slope = -5.99079e-09 + --- subroutine FORCE: End Slope = -5.19663e-09 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1192,17 +1192,17 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 4.985182E-12 1.269745E-10 -1.266095E+02 -1.233721E+02 - --- OH- 5.927327E-14 7.082968E-13 -1.185492E+02 -1.160685E+02 + --- Na+ 4.985249E-12 1.269762E-10 -1.266095E+02 -1.233721E+02 + --- OH- 5.927399E-14 7.083047E-13 -1.185492E+02 -1.160685E+02 --- OH 1.402182E-14 2.566144E-13 -1.248036E+02 -1.218967E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 5.927327E-14 7.082968E-13 -2.706569E+01 -2.458505E+01 -2.189936E+01 -1.693807E+01 + --- H+ 1 5.927399E-14 7.083047E-13 -2.706568E+01 -2.458504E+01 -2.189934E+01 -1.693805E+01 --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.174261E-12 1.332836E-10 --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 -8.526513E-14 - --- Cl- 1 4.985182E-12 1.269745E-10 -9.684768E+01 -9.361022E+01 -4.894043E+01 -4.246551E+01 + --- Cl- 1 4.985249E-12 1.269762E-10 -9.684767E+01 -9.361021E+01 -4.894040E+01 -4.246549E+01 --- H2 1 7.010911E-15 1.283072E-13 -4.972696E+01 -4.682000E+01 -5.190322E+01 -4.318234E+01 --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 1.145695E+02 1.029417E+02 - --- Norms of Delta G(): 5.581945E+01 4.924754E+01 + --- Norms of Delta G(): 5.581944E+01 4.924754E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8693625E+00 @@ -1229,26 +1229,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 7.0830E-13 5.9986E-12 -1.6938E+01 | Normal calc: diag adjusted from 2.82368e+12 to 2.82367e+12 due to act coeff + --- H+ 7.0830E-13 5.9987E-12 -1.6938E+01 | Normal calc: diag adjusted from 2.82364e+12 to 2.82364e+12 due to act coeff --- H2O 1.3064E-01 -1.7981E-11 1.3328E-10 | Normal Calc --- NaCl 4.0323E-32 0.0000E+00 -8.5265E-14 | Skipped: superconverged DG = -8.527E-14 - --- Cl- 1.2697E-10 2.6961E-09 -4.2466E+01 | Normal calc: diag adjusted from 1.57512e+10 to 1.57506e+10 due to act coeff + --- Cl- 1.2698E-10 2.6961E-09 -4.2465E+01 | Normal calc: diag adjusted from 1.5751e+10 to 1.57504e+10 due to act coeff --- H2 1.2831E-13 1.8469E-12 -4.3182E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 1.0294E+02 | Skipped: IC = 0 and DG >0: 1.029E+02 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 7.0830E-13 6.7069E-12 5.9986E-12 | Normal Major Calc + --- H+ 1 7.0830E-13 6.7070E-12 5.9987E-12 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01-1.7981E-11 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.2697E-10 2.8231E-09 2.6961E-09 | Normal Major Calc + --- Cl- 1 1.2698E-10 2.8231E-09 2.6961E-09 | Normal Major Calc --- H2 1 1.2831E-13 1.9752E-12 1.8469E-12 | Normal Major Calc --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered --- NaCl(S) c 5.0000E+00 5.0000E+00-2.6961E-09 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8694E+00 1.8694E+00 8.2882E-12 | - --- Na+ c 1.2697E-10 2.8231E-09 2.6961E-09 | - --- OH- c 7.0830E-13 6.7069E-12 5.9986E-12 | + --- H2O(L) c 1.8694E+00 1.8694E+00 8.2881E-12 | + --- Na+ c 1.2698E-10 2.8231E-09 2.6961E-09 | + --- OH- c 7.0830E-13 6.7070E-12 5.9987E-12 | --- OH c 2.5661E-13 3.9504E-12 3.6937E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1257,8 +1257,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123243932513E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243933538E+03 - --- subroutine FORCE: Beginning Slope = -1.14673e-07 - --- subroutine FORCE: End Slope = -9.79081e-08 + --- subroutine FORCE: Beginning Slope = -1.14675e-07 + --- subroutine FORCE: End Slope = -9.79092e-08 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1266,17 +1266,17 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 1.269745E-10 2.823091E-09 -1.233721E+02 -1.202707E+02 - --- OH- 7.082968E-13 6.706888E-12 -1.160685E+02 -1.138208E+02 + --- Na+ 1.269762E-10 2.823125E-09 -1.233721E+02 -1.202707E+02 + --- OH- 7.083047E-13 6.706956E-12 -1.160685E+02 -1.138208E+02 --- OH 2.566144E-13 3.950352E-12 -1.218967E+02 -1.191627E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 7.082968E-13 6.706888E-12 -2.458505E+01 -2.233729E+01 -1.693807E+01 -1.244255E+01 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.332836E-10 2.889266E-09 + --- H+ 1 7.083047E-13 6.706956E-12 -2.458504E+01 -2.233728E+01 -1.693805E+01 -1.244253E+01 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.332836E-10 2.889323E-09 --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -8.526513E-14 2.927436E-12 - --- Cl- 1 1.269745E-10 2.823091E-09 -9.361022E+01 -9.050889E+01 -4.246551E+01 -3.626285E+01 + --- Cl- 1 1.269762E-10 2.823125E-09 -9.361021E+01 -9.050888E+01 -4.246549E+01 -3.626282E+01 --- H2 1 1.283072E-13 1.975176E-12 -4.682000E+01 -4.408602E+01 -4.318234E+01 -3.498039E+01 --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 1.029417E+02 9.200573E+01 - --- Norms of Delta G(): 4.924754E+01 4.312481E+01 + --- Norms of Delta G(): 4.924754E+01 4.312480E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8693625E+00 @@ -1303,26 +1303,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 6.7069E-12 4.1725E-11 -1.2443E+01 | Normal calc: diag adjusted from 2.98201e+11 to 2.98201e+11 due to act coeff - --- H2O 1.3064E-01 -3.8977E-10 2.8893E-09 | Normal Calc + --- H+ 6.7070E-12 4.1726E-11 -1.2443E+01 | Normal calc: diag adjusted from 2.98198e+11 to 2.98198e+11 due to act coeff + --- H2O 1.3064E-01 -3.8978E-10 2.8893E-09 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 2.9274E-12 | Skipped: superconverged DG = 2.927E-12 - --- Cl- 2.8231E-09 5.1195E-08 -3.6263E+01 | Normal calc: diag adjusted from 7.08443e+08 to 7.08323e+08 due to act coeff + --- Cl- 2.8231E-09 5.1196E-08 -3.6263E+01 | Normal calc: diag adjusted from 7.08435e+08 to 7.08315e+08 due to act coeff --- H2 1.9752E-12 2.3031E-11 -3.4980E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 9.2006E+01 | Skipped: IC = 0 and DG >0: 9.201E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 6.7069E-12 4.8432E-11 4.1725E-11 | Normal Major Calc - --- H2O 1 1.3064E-01 1.3064E-01-3.8977E-10 | Normal Major Calc + --- H+ 1 6.7070E-12 4.8433E-11 4.1726E-11 | Normal Major Calc + --- H2O 1 1.3064E-01 1.3064E-01-3.8978E-10 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.8231E-09 5.4018E-08 5.1195E-08 | Normal Major Calc + --- Cl- 1 2.8231E-09 5.4019E-08 5.1196E-08 | Normal Major Calc --- H2 1 1.9752E-12 2.5006E-11 2.3031E-11 | Normal Major Calc --- O2 0 5.5000E-49 5.5000E-49 0.0000E+00 | minor species not considered - --- NaCl(S) c 5.0000E+00 5.0000E+00-5.1195E-08 | + --- NaCl(S) c 5.0000E+00 5.0000E+00-5.1196E-08 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00 3.0199E-10 | - --- Na+ c 2.8231E-09 5.4018E-08 5.1195E-08 | - --- OH- c 6.7069E-12 4.8432E-11 4.1725E-11 | + --- Na+ c 2.8231E-09 5.4019E-08 5.1196E-08 | + --- OH- c 6.7070E-12 4.8433E-11 4.1726E-11 | --- OH c 3.9504E-12 5.0012E-11 4.6062E-11 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1331,8 +1331,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2123243933538E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2123243949950E+03 - --- subroutine FORCE: Beginning Slope = -1.85781e-06 - --- subroutine FORCE: End Slope = -1.55538e-06 + --- subroutine FORCE: Beginning Slope = -1.85783e-06 + --- subroutine FORCE: End Slope = -1.5554e-06 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1340,17 +1340,17 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 2.823091E-09 5.401842E-08 -1.202707E+02 -1.173204E+02 - --- OH- 6.706888E-12 4.843231E-11 -1.138208E+02 -1.118449E+02 + --- Na+ 2.823125E-09 5.401906E-08 -1.202707E+02 -1.173204E+02 + --- OH- 6.706956E-12 4.843273E-11 -1.138208E+02 -1.118449E+02 --- OH 3.950352E-12 5.001197E-11 -1.191627E+02 -1.166242E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 6.706888E-12 4.843231E-11 -2.233729E+01 -2.036140E+01 -1.244255E+01 -8.490778E+00 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.889266E-09 5.477270E-08 + --- H+ 1 6.706956E-12 4.843273E-11 -2.233728E+01 -2.036139E+01 -1.244253E+01 -8.490760E+00 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 2.889323E-09 5.477331E-08 --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.927436E-12 8.054712E-11 - --- Cl- 1 2.823091E-09 5.401842E-08 -9.050889E+01 -8.755854E+01 -3.626285E+01 -3.036215E+01 + --- Cl- 1 2.823125E-09 5.401906E-08 -9.050888E+01 -8.755853E+01 -3.626282E+01 -3.036213E+01 --- H2 1 1.975176E-12 2.500598E-11 -4.408602E+01 -4.154756E+01 -3.498039E+01 -2.736502E+01 --- O2 0 5.499996E-49 5.499996E-49 -1.372140E+02 -1.372140E+02 9.200573E+01 8.185190E+01 - --- Norms of Delta G(): 4.312481E+01 3.751118E+01 + --- Norms of Delta G(): 4.312480E+01 3.751118E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8693626E+00 @@ -1379,26 +1379,26 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.8432E-11 2.0561E-10 -8.4908E+00 | Normal calc: diag adjusted from 4.12947e+10 to 4.12947e+10 due to act coeff + --- H+ 4.8433E-11 2.0562E-10 -8.4908E+00 | Normal calc: diag adjusted from 4.12944e+10 to 4.12944e+10 due to act coeff --- H2O 1.3064E-01 -7.3891E-09 5.4773E-08 | Normal Calc --- NaCl 4.0323E-32 0.0000E+00 8.0547E-11 | Skipped: superconverged DG = 8.055E-11 - --- Cl- 5.4018E-08 8.2067E-07 -3.0362E+01 | Normal calc: diag adjusted from 3.70244e+07 to 3.6997e+07 due to act coeff + --- Cl- 5.4019E-08 8.2067E-07 -3.0362E+01 | Normal calc: diag adjusted from 3.7024e+07 to 3.69965e+07 due to act coeff --- H2 2.5006E-11 2.2810E-10 -2.7365E+01 | Normal Calc --- O2 5.5000E-49 0.0000E+00 8.1852E+01 | Skipped: IC = 0 and DG >0: 8.185E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.8432E-11 2.5405E-10 2.0561E-10 | Normal Major Calc + --- H+ 1 4.8433E-11 2.5405E-10 2.0562E-10 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01-7.3891E-09 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc - --- Cl- 1 5.4018E-08 8.7468E-07 8.2067E-07 | Normal Major Calc + --- Cl- 1 5.4019E-08 8.7469E-07 8.2067E-07 | Normal Major Calc --- H2 1 2.5006E-11 2.5310E-10 2.2810E-10 | Normal Major Calc --- O2 0 5.5000E-49 5.5000E-59-5.5000E-49 | minor species alternative calc --- NaCl(S) c 5.0000E+00 5.0000E+00-8.2067E-07 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00 6.7273E-09 | - --- Na+ c 5.4018E-08 8.7468E-07 8.2067E-07 | - --- OH- c 4.8432E-11 2.5405E-10 2.0561E-10 | + --- Na+ c 5.4019E-08 8.7469E-07 8.2067E-07 | + --- OH- c 4.8433E-11 2.5405E-10 2.0562E-10 | --- OH c 5.0012E-11 5.0620E-10 4.5619E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- @@ -1406,9 +1406,9 @@ 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 = -1.2123243949950E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123244166932E+03 - --- subroutine FORCE: Beginning Slope = -2.49252e-05 - --- subroutine FORCE: End Slope = -2.03599e-05 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123244166934E+03 + --- subroutine FORCE: Beginning Slope = -2.49254e-05 + --- subroutine FORCE: End Slope = -2.03601e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1416,17 +1416,17 @@ VCS CALCULATION METHOD --- NaCl(S) 5.000000E+00 4.999999E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 5.401842E-08 8.746840E-07 -1.173204E+02 -1.145403E+02 - --- OH- 4.843231E-11 2.540464E-10 -1.118449E+02 -1.101920E+02 + --- Na+ 5.401906E-08 8.746936E-07 -1.173204E+02 -1.145403E+02 + --- OH- 4.843273E-11 2.540482E-10 -1.118449E+02 -1.101920E+02 --- OH 5.001197E-11 5.062047E-10 -1.166242E+02 -1.143096E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 4.843231E-11 2.540464E-10 -2.036140E+01 -1.870850E+01 -8.490778E+00 -5.184988E+00 - --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 5.477270E-08 8.762514E-07 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 8.054712E-11 1.703739E-09 - --- Cl- 1 5.401842E-08 8.746840E-07 -8.755854E+01 -8.477846E+01 -3.036215E+01 -2.480199E+01 + --- H+ 1 4.843273E-11 2.540482E-10 -2.036139E+01 -1.870849E+01 -8.490760E+00 -5.184974E+00 + --- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 5.477331E-08 8.762610E-07 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 8.054712E-11 1.703768E-09 + --- Cl- 1 5.401906E-08 8.746936E-07 -8.755853E+01 -8.477845E+01 -3.036213E+01 -2.480197E+01 --- H2 1 2.500598E-11 2.531024E-10 -4.154756E+01 -3.923288E+01 -2.736502E+01 -2.042098E+01 --- O2 0 5.499996E-49 5.500000E-59 -1.372140E+02 -1.602399E+02 8.185190E+01 4.956734E+01 - --- Norms of Delta G(): 3.751118E+01 2.420730E+01 + --- Norms of Delta G(): 3.751118E+01 2.420729E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8693642E+00 @@ -1434,7 +1434,7 @@ VCS CALCULATION METHOD --- NaCl(S) = 4.9999991E+00 ------------------------------------------------------------------------------------------------------- --- Total Old Dimensionless Gibbs Free Energy = -1.2123243949950E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123244166932E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123244166934E+03 --- Increment counter increased, step is accepted: 14 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1454,36 +1454,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.5405E-10 6.5861E-10 -5.1850E+00 | Normal calc: diag adjusted from 7.87258e+09 to 7.87257e+09 due to act coeff - --- H2O 1.3064E-01 -1.1821E-07 8.7625E-07 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 1.7037E-09 | Skipped: IC = 0 and DG >0: 1.704E-09 - --- Cl- 8.7468E-07 1.0879E-05 -2.4802E+01 | Normal calc: diag adjusted from 2.28654e+06 to 2.27979e+06 due to act coeff + --- H+ 2.5405E-10 6.5862E-10 -5.1850E+00 | Normal calc: diag adjusted from 7.87252e+09 to 7.87251e+09 due to act coeff + --- H2O 1.3064E-01 -1.1821E-07 8.7626E-07 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 1.7038E-09 | Skipped: IC = 0 and DG >0: 1.704E-09 + --- Cl- 8.7469E-07 1.0879E-05 -2.4802E+01 | Normal calc: diag adjusted from 2.28651e+06 to 2.27977e+06 due to act coeff --- H2 2.5310E-10 1.7229E-09 -2.0421E+01 | Normal Calc --- O2 5.5000E-59 0.0000E+00 4.9567E+01 | Skipped: IC = 0 and DG >0: 4.957E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.5405E-10 9.1266E-10 6.5861E-10 | Normal Major Calc + --- H+ 1 2.5405E-10 9.1267E-10 6.5862E-10 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01-1.1821E-07 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 8.7468E-07 1.1754E-05 1.0879E-05 | Normal Major Calc + --- Cl- 1 8.7469E-07 1.1754E-05 1.0879E-05 | Normal Major Calc --- H2 1 2.5310E-10 1.9760E-09 1.7229E-09 | Normal Major Calc --- O2 0 5.5000E-59 5.5000E-59 0.0000E+00 | minor species not considered --- NaCl(S) c 5.0000E+00 5.0000E+00-1.0879E-05 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00 1.1411E-07 | - --- Na+ c 8.7468E-07 1.1754E-05 1.0879E-05 | - --- OH- c 2.5405E-10 9.1266E-10 6.5861E-10 | + --- Na+ c 8.7469E-07 1.1754E-05 1.0879E-05 | + --- OH- c 2.5405E-10 9.1267E-10 6.5862E-10 | --- OH c 5.0620E-10 3.9519E-09 3.4457E-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 = -1.2123244166932E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123246474310E+03 - --- subroutine FORCE: Beginning Slope = -0.000269861 - --- subroutine FORCE: End Slope = -0.000213655 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123244166934E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123246474334E+03 + --- subroutine FORCE: Beginning Slope = -0.000269863 + --- subroutine FORCE: End Slope = -0.000213657 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1491,25 +1491,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.999999E+00 4.999988E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869362E+00 1.869363E+00 -1.237155E+02 -1.237155E+02 - --- Na+ 8.746840E-07 1.175373E-05 -1.145403E+02 -1.119577E+02 - --- OH- 2.540464E-10 9.126609E-10 -1.101920E+02 -1.089286E+02 + --- Na+ 8.746936E-07 1.175385E-05 -1.145403E+02 -1.119577E+02 + --- OH- 2.540482E-10 9.126655E-10 -1.101920E+02 -1.089286E+02 --- OH 5.062047E-10 3.951936E-09 -1.143096E+02 -1.122545E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 2.540464E-10 9.126609E-10 -1.870850E+01 -1.744499E+01 -5.184988E+00 -2.658091E+00 - --- H2O 1 1.306375E-01 1.306374E-01 -1.237155E+02 -1.237155E+02 8.762514E-07 1.155212E-05 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.703739E-09 2.907029E-08 - --- Cl- 1 8.746840E-07 1.175373E-05 -8.477846E+01 -8.219584E+01 -2.480199E+01 -1.963675E+01 + --- H+ 1 2.540482E-10 9.126655E-10 -1.870849E+01 -1.744498E+01 -5.184974E+00 -2.658081E+00 + --- H2O 1 1.306375E-01 1.306374E-01 -1.237155E+02 -1.237155E+02 8.762610E-07 1.155224E-05 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.703768E-09 2.907063E-08 + --- Cl- 1 8.746936E-07 1.175385E-05 -8.477845E+01 -8.219583E+01 -2.480197E+01 -1.963673E+01 --- H2 1 2.531024E-10 1.975968E-09 -3.923288E+01 -3.717786E+01 -2.042098E+01 -1.425589E+01 --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 4.956734E+01 4.134723E+01 - --- Norms of Delta G(): 2.420730E+01 1.960226E+01 + --- Norms of Delta G(): 2.420729E+01 1.960226E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8693861E+00 --- air = 4.1306374E+00 --- NaCl(S) = 4.9999882E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123244166932E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123246474310E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123244166934E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123246474334E+03 --- Increment counter increased, step is accepted: 15 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1528,16 +1528,16 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 9.1266E-10 1.2130E-09 -2.6581E+00 | Normal calc: diag adjusted from 2.19139e+09 to 2.19139e+09 due to act coeff + --- H+ 9.1267E-10 1.2130E-09 -2.6581E+00 | Normal calc: diag adjusted from 2.19138e+09 to 2.19138e+09 due to act coeff --- H2O 1.3064E-01 -1.5584E-06 1.1552E-05 | Normal calc: diag adjusted from 7.41269 to 7.41269 due to act coeff - --- NaCl 4.0323E-32 0.0000E+00 2.9070E-08 | Skipped: IC = 0 and DG >0: 2.907E-08 - --- Cl- 1.1754E-05 1.1662E-04 -1.9637E+01 | Normal calc: diag adjusted from 170157 to 168386 due to act coeff + --- NaCl 4.0323E-32 0.0000E+00 2.9071E-08 | Skipped: IC = 0 and DG >0: 2.907E-08 + --- Cl- 1.1754E-05 1.1662E-04 -1.9637E+01 | Normal calc: diag adjusted from 170155 to 168384 due to act coeff --- H2 1.9760E-09 9.3897E-09 -1.4256E+01 | Normal calc: diag adjusted from 1.51824e+09 to 1.51824e+09 due to act coeff --- O2 5.5000E-59 0.0000E+00 4.1347E+01 | Skipped: IC = 0 and DG >0: 4.135E+01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 9.1266E-10 2.1256E-09 1.2130E-09 | Normal Major Calc + --- H+ 1 9.1267E-10 2.1256E-09 1.2130E-09 | Normal Major Calc --- H2O 1 1.3064E-01 1.3064E-01-1.5584E-06 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered --- Cl- 1 1.1754E-05 1.2837E-04 1.1662E-04 | Normal Major Calc @@ -1547,17 +1547,17 @@ VCS CALCULATION METHOD --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00 1.5384E-06 | --- Na+ c 1.1754E-05 1.2837E-04 1.1662E-04 | - --- OH- c 9.1266E-10 2.1256E-09 1.2130E-09 | + --- OH- c 9.1267E-10 2.1256E-09 1.2130E-09 | --- OH c 3.9519E-09 2.2731E-08 1.8779E-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 = -1.2123246474310E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123265632837E+03 - --- subroutine FORCE: Beginning Slope = -0.00229013 - --- subroutine FORCE: End Slope = -0.00174304 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474334E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123265633015E+03 + --- subroutine FORCE: Beginning Slope = -0.00229015 + --- subroutine FORCE: End Slope = -0.00174305 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1565,25 +1565,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.999988E+00 4.999872E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869363E+00 1.869364E+00 -1.237155E+02 -1.237156E+02 - --- Na+ 1.175373E-05 1.283713E-04 -1.119577E+02 -1.096123E+02 - --- OH- 9.126609E-10 2.125630E-09 -1.089286E+02 -1.081289E+02 + --- Na+ 1.175385E-05 1.283725E-04 -1.119577E+02 -1.096123E+02 + --- OH- 9.126655E-10 2.125636E-09 -1.089286E+02 -1.081289E+02 --- OH 3.951936E-09 2.273140E-08 -1.122545E+02 -1.105050E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 9.126609E-10 2.125630E-09 -1.744499E+01 -1.664373E+01 -2.658091E+00 -1.056949E+00 - --- H2O 1 1.306374E-01 1.306359E-01 -1.237155E+02 -1.237155E+02 1.155212E-05 1.219229E-04 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.907029E-08 3.995353E-07 - --- Cl- 1 1.175373E-05 1.283713E-04 -8.219584E+01 -7.985041E+01 -1.963675E+01 -1.494589E+01 + --- H+ 1 9.126655E-10 2.125636E-09 -1.744498E+01 -1.664373E+01 -2.658081E+00 -1.056943E+00 + --- H2O 1 1.306374E-01 1.306359E-01 -1.237155E+02 -1.237155E+02 1.155224E-05 1.219241E-04 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.907063E-08 3.995394E-07 + --- Cl- 1 1.175385E-05 1.283725E-04 -8.219583E+01 -7.985040E+01 -1.963673E+01 -1.494588E+01 --- H2 1 1.975968E-09 1.136570E-08 -3.717786E+01 -3.542832E+01 -1.425589E+01 -9.007025E+00 --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 4.134723E+01 3.434882E+01 - --- Norms of Delta G(): 1.960226E+01 1.573460E+01 + --- Norms of Delta G(): 1.960226E+01 1.573459E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 1.8696209E+00 --- air = 4.1306359E+00 --- NaCl(S) = 4.9998716E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474310E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123265632837E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123246474334E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123265633015E+03 --- Increment counter increased, step is accepted: 16 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1602,10 +1602,10 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.1256E-09 1.1233E-09 -1.0569E+00 | Normal calc: diag adjusted from 9.40898e+08 to 9.40897e+08 due to act coeff + --- H+ 2.1256E-09 1.1233E-09 -1.0569E+00 | Normal calc: diag adjusted from 9.40895e+08 to 9.40894e+08 due to act coeff --- H2O 1.3064E-01 -1.6448E-05 1.2192E-04 | Normal calc: diag adjusted from 7.41285 to 7.41284 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 3.9954E-07 | Skipped: IC = 0 and DG >0: 3.995E-07 - --- Cl- 1.2837E-04 9.8965E-04 -1.4946E+01 | Normal calc: diag adjusted from 15577.7 to 15102.3 due to act coeff + --- Cl- 1.2837E-04 9.8966E-04 -1.4946E+01 | Normal calc: diag adjusted from 15577.5 to 15102.1 due to act coeff --- H2 1.1366E-08 3.4124E-08 -9.0070E+00 | Normal calc: diag adjusted from 2.63952e+08 to 2.63952e+08 due to act coeff --- O2 5.5000E-59 0.0000E+00 3.4349E+01 | Skipped: IC = 0 and DG >0: 3.435E+01 ---------------------------------------------------------------------------------- @@ -1614,13 +1614,13 @@ VCS CALCULATION METHOD --- H+ 1 2.1256E-09 3.2490E-09 1.1233E-09 | Normal Major Calc --- H2O 1 1.3064E-01 1.3062E-01-1.6448E-05 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 1.2837E-04 1.1180E-03 9.8965E-04 | Normal Major Calc + --- Cl- 1 1.2837E-04 1.1180E-03 9.8966E-04 | Normal Major Calc --- H2 1 1.1366E-08 4.5489E-08 3.4124E-08 | Normal Major Calc --- O2 0 5.5000E-59 5.5000E-59 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.9999E+00 4.9989E+00-9.8965E-04 | + --- NaCl(S) c 4.9999E+00 4.9989E+00-9.8966E-04 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8694E+00 1.6378E-05 | - --- Na+ c 1.2837E-04 1.1180E-03 9.8965E-04 | + --- Na+ c 1.2837E-04 1.1180E-03 9.8966E-04 | --- OH- c 2.1256E-09 3.2490E-09 1.1233E-09 | --- OH c 2.2731E-08 9.0979E-08 6.8247E-08 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -1628,10 +1628,10 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123265632837E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123386178418E+03 - --- subroutine FORCE: Beginning Slope = -0.0147915 - --- subroutine FORCE: End Slope = -0.0107105 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123265633015E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123386179426E+03 + --- subroutine FORCE: Beginning Slope = -0.0147916 + --- subroutine FORCE: End Slope = -0.0107106 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1639,25 +1639,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.999872E+00 4.998882E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01 --- H2O(L) 1.869364E+00 1.869380E+00 -1.237156E+02 -1.237166E+02 - --- Na+ 1.283713E-04 1.118018E-03 -1.096123E+02 -1.075505E+02 - --- OH- 2.125630E-09 3.248971E-09 -1.081289E+02 -1.078102E+02 + --- Na+ 1.283725E-04 1.118028E-03 -1.096123E+02 -1.075505E+02 + --- OH- 2.125636E-09 3.248975E-09 -1.081289E+02 -1.078102E+02 --- OH 2.273140E-08 9.097883E-08 -1.105050E+02 -1.091181E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02 - --- H+ 1 2.125630E-09 3.248971E-09 -1.664373E+01 -1.631279E+01 -1.056949E+00 -4.063358E-01 - --- H2O 1 1.306359E-01 1.306194E-01 -1.237155E+02 -1.237156E+02 1.219229E-04 1.002074E-03 - --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.995353E-07 4.356599E-06 - --- Cl- 1 1.283713E-04 1.118018E-03 -7.985041E+01 -7.778867E+01 -1.494589E+01 -1.082240E+01 + --- H+ 1 2.125636E-09 3.248975E-09 -1.664373E+01 -1.631279E+01 -1.056943E+00 -4.063344E-01 + --- H2O 1 1.306359E-01 1.306194E-01 -1.237155E+02 -1.237156E+02 1.219241E-04 1.002082E-03 + --- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.995394E-07 4.356639E-06 + --- Cl- 1 1.283725E-04 1.118028E-03 -7.985040E+01 -7.778866E+01 -1.494588E+01 -1.082239E+01 --- H2 1 1.136570E-08 4.548942E-08 -3.542832E+01 -3.404144E+01 -9.007025E+00 -4.844370E+00 --- O2 0 5.500000E-59 5.500000E-59 -1.602399E+02 -1.602399E+02 3.434882E+01 2.879929E+01 - --- Norms of Delta G(): 1.573460E+01 1.271585E+01 + --- Norms of Delta G(): 1.573459E+01 1.271584E+01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8716165E+00 + --- NaCl_electrolyte = 1.8716166E+00 --- air = 4.1306196E+00 --- NaCl(S) = 4.9988820E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123265632837E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123386178418E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123265633015E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123386179426E+03 --- Increment counter increased, step is accepted: 17 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1678,10 +1678,10 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 3.2490E-09 6.6009E-10 -4.0634E-01 | Normal calc: diag adjusted from 6.15579e+08 to 6.15579e+08 due to act coeff + --- H+ 3.2490E-09 6.6009E-10 -4.0633E-01 | Normal calc: diag adjusted from 6.15579e+08 to 6.15579e+08 due to act coeff --- H2O 1.3062E-01 -1.3515E-04 1.0021E-03 | Normal calc: diag adjusted from 7.41437 to 7.41433 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 4.3566E-06 | Skipped: IC = 0 and DG >0: 4.357E-06 - --- Cl- 1.1180E-03 6.4793E-03 -1.0822E+01 | Normal calc: diag adjusted from 1786.74 to 1670.3 due to act coeff + --- Cl- 1.1180E-03 6.4794E-03 -1.0822E+01 | Normal calc: diag adjusted from 1786.73 to 1670.28 due to act coeff --- H2 4.5489E-08 7.3456E-08 -4.8444E+00 | Normal calc: diag adjusted from 6.59494e+07 to 6.59494e+07 due to act coeff --- O2 5.5000E-59 0.0000E+00 2.8799E+01 | Skipped: IC = 0 and DG >0: 2.880E+01 ---------------------------------------------------------------------------------- @@ -1690,13 +1690,13 @@ VCS CALCULATION METHOD --- H+ 1 3.2490E-09 3.9091E-09 6.6009E-10 | Normal Major Calc --- H2O 1 1.3062E-01 1.3048E-01-1.3515E-04 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32-1.7567E-37 | minor species alternative calc - --- Cl- 1 1.1180E-03 7.5973E-03 6.4793E-03 | Normal Major Calc + --- Cl- 1 1.1180E-03 7.5974E-03 6.4794E-03 | Normal Major Calc --- H2 1 4.5489E-08 1.1895E-07 7.3456E-08 | Normal Major Calc --- O2 0 5.5000E-59 5.5000E-69-5.5000E-59 | minor species alternative calc - --- NaCl(S) c 4.9989E+00 4.9924E+00-6.4793E-03 | + --- NaCl(S) c 4.9989E+00 4.9924E+00-6.4794E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8694E+00 1.8695E+00 1.3501E-04 | - --- Na+ c 1.1180E-03 7.5973E-03 6.4793E-03 | + --- Na+ c 1.1180E-03 7.5974E-03 6.4794E-03 | --- OH- c 3.2490E-09 3.9091E-09 6.6009E-10 | --- OH c 9.0979E-08 2.3789E-07 1.4691E-07 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -1704,10 +1704,10 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123386178418E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2123938322437E+03 - --- subroutine FORCE: Beginning Slope = -0.0701224 - --- subroutine FORCE: End Slope = -0.0472713 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123386179426E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2123938326457E+03 + --- subroutine FORCE: Beginning Slope = -0.0701228 + --- subroutine FORCE: End Slope = -0.0472715 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -1715,25 +1715,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.998882E+00 4.992403E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307733E+01 --- H2O(L) 1.869380E+00 1.869515E+00 -1.237166E+02 -1.237230E+02 - --- Na+ 1.118018E-03 7.597348E-03 -1.075505E+02 -1.057871E+02 - --- OH- 3.248971E-09 3.909058E-09 -1.078102E+02 -1.077962E+02 + --- Na+ 1.118028E-03 7.597403E-03 -1.075505E+02 -1.057871E+02 + --- OH- 3.248975E-09 3.909060E-09 -1.078102E+02 -1.077962E+02 --- OH 9.097883E-08 2.378906E-07 -1.091181E+02 -1.081569E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082321E+02 - --- H+ 1 3.248971E-09 3.909058E-09 -1.631279E+01 -1.622271E+01 -4.063358E-01 -2.959275E-01 - --- H2O 1 1.306194E-01 1.304843E-01 -1.237156E+02 -1.237166E+02 1.002074E-03 6.357777E-03 - --- NaCl 0 4.032301E-32 4.032284E-32 -1.745168E+02 -1.745168E+02 4.356599E-06 3.266712E-05 - --- Cl- 1 1.118018E-03 7.597348E-03 -7.778867E+01 -7.602524E+01 -1.082240E+01 -7.295550E+00 + --- H+ 1 3.248975E-09 3.909060E-09 -1.631279E+01 -1.622271E+01 -4.063344E-01 -2.959271E-01 + --- H2O 1 1.306194E-01 1.304843E-01 -1.237156E+02 -1.237166E+02 1.002082E-03 6.357822E-03 + --- NaCl 0 4.032301E-32 4.032284E-32 -1.745168E+02 -1.745168E+02 4.356639E-06 3.266738E-05 + --- Cl- 1 1.118028E-03 7.597403E-03 -7.778866E+01 -7.602523E+01 -1.082239E+01 -7.295537E+00 --- H2 1 4.548942E-08 1.189453E-07 -3.404144E+01 -3.308022E+01 -4.844370E+00 -1.948004E+00 --- O2 0 5.500000E-59 5.499999E-69 -1.602399E+02 -1.832657E+02 2.879929E+01 1.915886E+00 - --- Norms of Delta G(): 1.271585E+01 3.182714E+00 + --- Norms of Delta G(): 1.271584E+01 3.182709E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 1.8847102E+00 + --- NaCl_electrolyte = 1.8847103E+00 --- air = 4.1304846E+00 - --- NaCl(S) = 4.9924027E+00 + --- NaCl(S) = 4.9924026E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123386178418E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2123938322437E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123386179426E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2123938326457E+03 --- Increment counter increased, step is accepted: 18 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1754,24 +1754,24 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 3.9091E-09 5.7840E-10 -2.9593E-01 | Normal calc: diag adjusted from 5.11632e+08 to 5.11632e+08 due to act coeff - --- H2O 1.3048E-01 -8.5619E-04 6.3578E-03 | Normal calc: diag adjusted from 7.42597 to 7.42563 due to act coeff + --- H2O 1.3048E-01 -8.5620E-04 6.3578E-03 | Normal calc: diag adjusted from 7.42597 to 7.42563 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 3.2667E-05 | Skipped: IC = 0 and DG >0: 3.267E-05 - --- Cl- 7.5973E-03 3.0321E-02 -7.2956E+00 | Normal calc: diag adjusted from 261.127 to 240.614 due to act coeff + --- Cl- 7.5974E-03 3.0321E-02 -7.2955E+00 | Normal calc: diag adjusted from 261.126 to 240.612 due to act coeff --- H2 1.1895E-07 7.7235E-08 -1.9480E+00 | Normal calc: diag adjusted from 2.52217e+07 to 2.52217e+07 due to act coeff --- O2 5.5000E-69 0.0000E+00 1.9159E+00 | Skipped: IC = 0 and DG >0: 1.916E+00 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 3.9091E-09 4.4875E-09 5.7840E-10 | Normal Major Calc - --- H2O 1 1.3048E-01 1.2963E-01-8.5619E-04 | Normal Major Calc + --- H2O 1 1.3048E-01 1.2963E-01-8.5620E-04 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered - --- Cl- 1 7.5973E-03 3.7918E-02 3.0321E-02 | Normal Major Calc + --- Cl- 1 7.5974E-03 3.7918E-02 3.0321E-02 | Normal Major Calc --- H2 1 1.1895E-07 1.9618E-07 7.7235E-08 | Normal Major Calc --- O2 0 5.5000E-69 5.5000E-69 0.0000E+00 | minor species not considered --- NaCl(S) c 4.9924E+00 4.9621E+00-3.0321E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8695E+00 1.8704E+00 8.5604E-04 | - --- Na+ c 7.5973E-03 3.7918E-02 3.0321E-02 | + --- Na+ c 7.5974E-03 3.7918E-02 3.0321E-02 | --- OH- c 3.9091E-09 4.4875E-09 5.7840E-10 | --- OH c 2.3789E-07 3.9236E-07 1.5447E-07 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -1779,8 +1779,8 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2123938322437E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2125582635489E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123938326457E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2125582644873E+03 --- subroutine FORCE: Beginning Slope = -0.221211 --- subroutine FORCE: End Slope = -0.129981 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1790,25 +1790,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.992403E+00 4.962082E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307733E+01 -2.307712E+01 --- H2O(L) 1.869515E+00 1.870372E+00 -1.237230E+02 -1.237537E+02 - --- Na+ 7.597348E-03 3.791789E-02 -1.057871E+02 -1.042823E+02 - --- OH- 3.909058E-09 4.487457E-09 -1.077962E+02 -1.078418E+02 + --- Na+ 7.597403E-03 3.791810E-02 -1.057871E+02 -1.042823E+02 + --- OH- 3.909060E-09 4.487459E-09 -1.077962E+02 -1.078418E+02 --- OH 2.378906E-07 3.923612E-07 -1.081569E+02 -1.076563E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082319E+02 - --- H+ 1 3.909058E-09 4.487457E-09 -1.622271E+01 -1.593581E+01 -2.959275E-01 -2.398498E-02 - --- H2O 1 1.304843E-01 1.296281E-01 -1.237166E+02 -1.237230E+02 6.357777E-03 3.063772E-02 - --- NaCl 0 4.032284E-32 4.032284E-32 -1.745168E+02 -1.745165E+02 3.266712E-05 2.399190E-04 - --- Cl- 1 7.597348E-03 3.791789E-02 -7.602524E+01 -7.452048E+01 -7.295550E+00 -4.286032E+00 - --- H2 1 1.189453E-07 1.961806E-07 -3.308022E+01 -3.257964E+01 -1.948004E+00 -3.849543E-01 - --- O2 0 5.499999E-69 5.499999E-69 -1.832657E+02 -1.832655E+02 1.915886E+00 -1.475360E-01 - --- Norms of Delta G(): 3.182714E+00 1.757913E+00 + --- H+ 1 3.909060E-09 4.487459E-09 -1.622271E+01 -1.593581E+01 -2.959271E-01 -2.398281E-02 + --- H2O 1 1.304843E-01 1.296281E-01 -1.237166E+02 -1.237230E+02 6.357822E-03 3.063790E-02 + --- NaCl 0 4.032284E-32 4.032284E-32 -1.745168E+02 -1.745165E+02 3.266738E-05 2.399207E-04 + --- Cl- 1 7.597403E-03 3.791810E-02 -7.602523E+01 -7.452047E+01 -7.295537E+00 -4.286021E+00 + --- H2 1 1.189453E-07 1.961806E-07 -3.308022E+01 -3.257964E+01 -1.948004E+00 -3.849539E-01 + --- O2 0 5.499999E-69 5.499999E-69 -1.832657E+02 -1.832655E+02 1.915886E+00 -1.475363E-01 + --- Norms of Delta G(): 3.182709E+00 1.757908E+00 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 1.9462073E+00 - --- air = 4.1296287E+00 - --- NaCl(S) = 4.9620821E+00 + --- NaCl_electrolyte = 1.9462078E+00 + --- air = 4.1296286E+00 + --- NaCl(S) = 4.9620819E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2123938322437E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2125582635489E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2123938326457E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2125582644873E+03 --- Increment counter increased, step is accepted: 19 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1827,34 +1827,34 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 4.4875E-09 5.3816E-11 -2.3985E-02 | Normal calc: diag adjusted from 4.45687e+08 to 4.45687e+08 due to act coeff + --- H+ 4.4875E-09 5.3811E-11 -2.3983E-02 | Normal calc: diag adjusted from 4.45687e+08 to 4.45687e+08 due to act coeff --- H2O 1.2963E-01 -4.0885E-03 3.0638E-02 | Normal calc: diag adjusted from 7.49306 to 7.49364 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 2.3992E-04 | Skipped: IC = 0 and DG >0: 2.399E-04 - --- Cl- 3.7918E-02 8.2257E-02 -4.2860E+00 | Normal calc: diag adjusted from 50.6903 to 52.1053 due to act coeff - --- H2 1.9618E-07 2.5174E-08 -3.8495E-01 | Normal calc: diag adjusted from 1.5292e+07 to 1.5292e+07 due to act coeff + --- Cl- 3.7918E-02 8.2257E-02 -4.2860E+00 | Normal calc: diag adjusted from 50.69 to 52.105 due to act coeff + --- H2 1.9618E-07 2.5173E-08 -3.8495E-01 | Normal calc: diag adjusted from 1.5292e+07 to 1.5292e+07 due to act coeff --- O2 5.5000E-69 8.1145E-70 -1.4754E-01 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 4.4875E-09 4.5413E-09 5.3816E-11 | Normal Major Calc + --- H+ 1 4.4875E-09 4.5413E-09 5.3811E-11 | Normal Major Calc --- H2O 1 1.2963E-01 1.2554E-01-4.0885E-03 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered --- Cl- 1 3.7918E-02 1.2018E-01 8.2257E-02 | Normal Major Calc - --- H2 1 1.9618E-07 2.2135E-07 2.5174E-08 | Normal Major Calc + --- H2 1 1.9618E-07 2.2135E-07 2.5173E-08 | Normal Major Calc --- O2 0 5.5000E-69 5.5000E-69 0.0000E+00 | minor species not considered --- NaCl(S) c 4.9621E+00 4.8798E+00-8.2257E-02 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.8704E+00 1.8745E+00 4.0884E-03 | + --- H2O(L) c 1.8704E+00 1.8745E+00 4.0885E-03 | --- Na+ c 3.7918E-02 1.2018E-01 8.2257E-02 | - --- OH- c 4.4875E-09 4.5413E-09 5.3816E-11 | + --- OH- c 4.4875E-09 4.5413E-09 5.3811E-11 | --- OH c 3.9236E-07 4.4271E-07 5.0347E-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 = -1.2125582635489E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2127905822678E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2125582644873E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2127905829823E+03 --- subroutine FORCE: Beginning Slope = -0.352682 --- subroutine FORCE: End Slope = -0.141262 --- subroutine FORCE produced no adjustments, s2 < 0 @@ -1864,25 +1864,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.962082E+00 4.879825E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307712E+01 -2.307613E+01 --- H2O(L) 1.870372E+00 1.874460E+00 -1.237537E+02 -1.238545E+02 - --- Na+ 3.791789E-02 1.201751E-01 -1.042823E+02 -1.029955E+02 - --- OH- 4.487457E-09 4.541273E-09 -1.078418E+02 -1.079280E+02 + --- Na+ 3.791810E-02 1.201755E-01 -1.042823E+02 -1.029955E+02 + --- OH- 4.487459E-09 4.541270E-09 -1.078418E+02 -1.079280E+02 --- OH 3.923612E-07 4.427082E-07 -1.076563E+02 -1.075346E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082319E+02 -5.082309E+02 - --- H+ 1 4.487457E-09 4.541273E-09 -1.593581E+01 -1.516733E+01 -2.398498E-02 7.591490E-01 - --- H2O 1 1.296281E-01 1.255396E-01 -1.237230E+02 -1.237541E+02 3.063772E-02 1.004058E-01 - --- NaCl 0 4.032284E-32 4.032284E-32 -1.745165E+02 -1.745156E+02 2.399190E-04 1.230431E-03 - --- Cl- 1 3.791789E-02 1.201751E-01 -7.452048E+01 -7.323363E+01 -4.286032E+00 -1.712334E+00 - --- H2 1 1.961806E-07 2.213541E-07 -3.257964E+01 -3.245792E+01 -3.849543E-01 1.818533E-01 - --- O2 0 5.499999E-69 5.499999E-69 -1.832655E+02 -1.832645E+02 -1.475360E-01 -8.350718E-01 - --- Norms of Delta G(): 1.757913E+00 8.415159E-01 + --- H+ 1 4.487459E-09 4.541270E-09 -1.593581E+01 -1.516733E+01 -2.398281E-02 7.591524E-01 + --- H2O 1 1.296281E-01 1.255395E-01 -1.237230E+02 -1.237541E+02 3.063790E-02 1.004061E-01 + --- NaCl 0 4.032284E-32 4.032284E-32 -1.745165E+02 -1.745156E+02 2.399207E-04 1.230438E-03 + --- Cl- 1 3.791810E-02 1.201755E-01 -7.452047E+01 -7.323363E+01 -4.286021E+00 -1.712325E+00 + --- H2 1 1.961806E-07 2.213541E-07 -3.257964E+01 -3.245792E+01 -3.849539E-01 1.818541E-01 + --- O2 0 5.499999E-69 5.499999E-69 -1.832655E+02 -1.832645E+02 -1.475363E-01 -8.350724E-01 + --- Norms of Delta G(): 1.757908E+00 8.415134E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.1148101E+00 + --- NaCl_electrolyte = 2.1148110E+00 --- air = 4.1255402E+00 - --- NaCl(S) = 4.8798249E+00 + --- NaCl(S) = 4.8798245E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2125582635489E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2127905822678E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2125582644873E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2127905829823E+03 --- Increment counter increased, step is accepted: 20 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1902,9 +1902,9 @@ VCS CALCULATION METHOD ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment --- H+ 4.5413E-09 -1.7238E-09 7.5915E-01 | Normal calc: diag adjusted from 4.40405e+08 to 4.40405e+08 due to act coeff - --- H2O 1.2554E-01 -1.2849E-02 1.0041E-01 | Normal calc: diag adjusted from 7.78385 to 7.8145 due to act coeff + --- H2O 1.2554E-01 -1.2849E-02 1.0041E-01 | Normal calc: diag adjusted from 7.78386 to 7.8145 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 1.2304E-03 | Skipped: IC = 0 and DG >0: 1.230E-03 - --- Cl- 1.2018E-01 7.7112E-02 -1.7123E+00 | Normal calc: diag adjusted from 14.751 to 22.2059 due to act coeff + --- Cl- 1.2018E-01 7.7112E-02 -1.7123E+00 | Normal calc: diag adjusted from 14.7509 to 22.2058 due to act coeff --- H2 2.2135E-07 -1.3418E-08 1.8185E-01 | Normal calc: diag adjusted from 1.35529e+07 to 1.35529e+07 due to act coeff --- O2 5.5000E-69 4.5929E-69 -8.3507E-01 | Normal Calc ---------------------------------------------------------------------------------- @@ -1927,10 +1927,10 @@ VCS CALCULATION METHOD --- Finished Main Loop --- Subroutine vcs_dfe called for all species using tentative solution --- Subroutine vcs_deltag called for all noncomponents - --- Total Old Dimensionless Gibbs Free Energy = -1.2127905822678E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128646676326E+03 - --- subroutine FORCE: Beginning Slope = -0.133331 - --- subroutine FORCE: End Slope = -0.0193693 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127905829823E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128646676759E+03 + --- subroutine FORCE: Beginning Slope = -0.13333 + --- subroutine FORCE: End Slope = -0.0193691 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -1938,25 +1938,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.879825E+00 4.802713E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307613E+01 -2.307301E+01 --- H2O(L) 1.874460E+00 1.887309E+00 -1.238545E+02 -1.239783E+02 - --- Na+ 1.201751E-01 1.972869E-01 -1.029955E+02 -1.022550E+02 - --- OH- 4.541273E-09 2.817521E-09 -1.079280E+02 -1.084016E+02 - --- OH 4.427082E-07 4.158722E-07 -1.075346E+02 -1.075940E+02 + --- Na+ 1.201755E-01 1.972870E-01 -1.029955E+02 -1.022550E+02 + --- OH- 4.541270E-09 2.817512E-09 -1.079280E+02 -1.084016E+02 + --- OH 4.427082E-07 4.158721E-07 -1.075346E+02 -1.075940E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082309E+02 -5.082278E+02 - --- H+ 1 4.541273E-09 2.817521E-09 -1.516733E+01 -1.487722E+01 7.591490E-01 6.994265E-01 - --- H2O 1 1.255396E-01 1.126909E-01 -1.237541E+02 -1.238589E+02 1.004058E-01 1.193288E-01 - --- NaCl 0 4.032284E-32 4.032284E-32 -1.745156E+02 -1.745124E+02 1.230431E-03 4.349718E-03 - --- Cl- 1 1.201751E-01 1.972869E-01 -7.323363E+01 -7.249312E+01 -1.712334E+00 -2.313017E-01 - --- H2 1 2.213541E-07 2.079361E-07 -3.245792E+01 -3.251734E+01 1.818533E-01 2.511646E-01 - --- O2 0 5.499999E-69 5.499999E-69 -1.832645E+02 -1.832614E+02 -8.350718E-01 -8.418503E-01 - --- Norms of Delta G(): 8.415159E-01 4.705939E-01 + --- H+ 1 4.541270E-09 2.817512E-09 -1.516733E+01 -1.487722E+01 7.591524E-01 6.994215E-01 + --- H2O 1 1.255395E-01 1.126908E-01 -1.237541E+02 -1.238589E+02 1.004061E-01 1.193285E-01 + --- NaCl 0 4.032284E-32 4.032284E-32 -1.745156E+02 -1.745124E+02 1.230438E-03 4.349735E-03 + --- Cl- 1 1.201755E-01 1.972870E-01 -7.323363E+01 -7.249311E+01 -1.712325E+00 -2.312992E-01 + --- H2 1 2.213541E-07 2.079360E-07 -3.245792E+01 -3.251734E+01 1.818541E-01 2.511640E-01 + --- O2 0 5.499999E-69 5.499999E-69 -1.832645E+02 -1.832614E+02 -8.350724E-01 -8.418492E-01 + --- Norms of Delta G(): 8.415134E-01 4.705921E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- - --- NaCl_electrolyte = 2.2818825E+00 + --- NaCl_electrolyte = 2.2818828E+00 --- air = 4.1126915E+00 - --- NaCl(S) = 4.8027131E+00 + --- NaCl(S) = 4.8027130E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2127905822678E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128646676326E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2127905829823E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128646676759E+03 --- Increment counter increased, step is accepted: 21 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -1977,17 +1977,17 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 2.8175E-09 -9.8532E-10 6.9943E-01 | Normal calc: diag adjusted from 7.09844e+08 to 7.09844e+08 due to act coeff - --- H2O 1.1269E-01 -1.3525E-02 1.1933E-01 | Normal calc: diag adjusted from 8.7223 to 8.82315 due to act coeff + --- H+ 2.8175E-09 -9.8531E-10 6.9942E-01 | Normal calc: diag adjusted from 7.09846e+08 to 7.09846e+08 due to act coeff + --- H2O 1.1269E-01 -1.3524E-02 1.1933E-01 | Normal calc: diag adjusted from 8.72231 to 8.82315 due to act coeff --- NaCl 4.0323E-32 0.0000E+00 4.3497E-03 | Skipped: IC = 0 and DG >0: 4.350E-03 - --- Cl- 1.9729E-01 1.3132E-02 -2.3130E-01 | Normal calc: diag adjusted from 8.38458 to 17.6133 due to act coeff + --- Cl- 1.9729E-01 1.3132E-02 -2.3130E-01 | Normal calc: diag adjusted from 8.38457 to 17.6133 due to act coeff --- H2 2.0794E-07 -1.7409E-08 2.5116E-01 | Normal calc: diag adjusted from 1.44275e+07 to 1.44275e+07 due to act coeff --- O2 5.5000E-69 4.6302E-69 -8.4185E-01 | Normal Calc ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Full Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 2.8175E-09 1.8322E-09-9.8532E-10 | Normal Major Calc - --- H2O 1 1.1269E-01 9.9166E-02-1.3525E-02 | Normal Major Calc + --- H+ 1 2.8175E-09 1.8322E-09-9.8531E-10 | Normal Major Calc + --- H2O 1 1.1269E-01 9.9166E-02-1.3524E-02 | Normal Major Calc --- NaCl 0 4.0323E-32 4.0148E-32-1.7501E-34 | minor species alternative calc --- Cl- 1 1.9729E-01 2.1042E-01 1.3132E-02 | Normal Major Calc --- H2 1 2.0794E-07 1.9053E-07-1.7409E-08 | Normal Major Calc @@ -1996,17 +1996,17 @@ VCS CALCULATION METHOD --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.8873E+00 1.9008E+00 1.3525E-02 | --- Na+ c 1.9729E-01 2.1042E-01 1.3132E-02 | - --- OH- c 2.8175E-09 1.8322E-09-9.8532E-10 | + --- OH- c 2.8175E-09 1.8322E-09-9.8531E-10 | --- OH c 4.1587E-07 3.8105E-07-3.4817E-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 = -1.2128646676326E+03 - --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673025651E+03 - --- subroutine FORCE: Beginning Slope = -0.00465137 - --- subroutine FORCE: End Slope = -0.000598004 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676759E+03 + --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673025658E+03 + --- subroutine FORCE: Beginning Slope = -0.00465129 + --- subroutine FORCE: End Slope = -0.000597994 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -2014,25 +2014,25 @@ VCS CALCULATION METHOD --- NaCl(S) 4.802713E+00 4.789581E+00 -1.745168E+02 -1.745168E+02 --- N2 4.000000E+00 4.000000E+00 -2.307301E+01 -2.306971E+01 --- H2O(L) 1.887309E+00 1.900833E+00 -1.239783E+02 -1.240001E+02 - --- Na+ 1.972869E-01 2.104191E-01 -1.022550E+02 -1.021535E+02 - --- OH- 2.817521E-09 1.832197E-09 -1.084016E+02 -1.088342E+02 - --- OH 4.158722E-07 3.810548E-07 -1.075940E+02 -1.076782E+02 + --- Na+ 1.972870E-01 2.104191E-01 -1.022550E+02 -1.021535E+02 + --- OH- 2.817512E-09 1.832198E-09 -1.084016E+02 -1.088342E+02 + --- OH 4.158721E-07 3.810547E-07 -1.075940E+02 -1.076782E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082278E+02 -5.082245E+02 - --- H+ 1 2.817521E-09 1.832197E-09 -1.487722E+01 -1.519494E+01 6.994265E-01 -2.906328E-02 - --- H2O 1 1.126909E-01 9.916639E-02 -1.238589E+02 -1.239835E+02 1.193288E-01 1.660229E-02 - --- NaCl 0 4.032284E-32 4.014783E-32 -1.745124E+02 -1.745135E+02 4.349718E-03 3.293917E-03 - --- Cl- 1 1.972869E-01 2.104191E-01 -7.249312E+01 -7.239168E+01 -2.313017E-01 -2.843889E-02 - --- H2 1 2.079361E-07 1.905274E-07 -3.251734E+01 -3.260148E+01 2.511646E-01 4.239982E-02 - --- O2 0 5.499999E-69 1.276361E-68 -1.832614E+02 -1.824162E+02 -8.418503E-01 2.961998E-01 - --- Norms of Delta G(): 4.705939E-01 1.234720E-01 + --- H+ 1 2.817512E-09 1.832198E-09 -1.487722E+01 -1.519493E+01 6.994215E-01 -2.906224E-02 + --- H2O 1 1.126908E-01 9.916637E-02 -1.238589E+02 -1.239835E+02 1.193285E-01 1.660209E-02 + --- NaCl 0 4.032284E-32 4.014782E-32 -1.745124E+02 -1.745135E+02 4.349735E-03 3.293905E-03 + --- Cl- 1 1.972870E-01 2.104191E-01 -7.249311E+01 -7.239168E+01 -2.312992E-01 -2.843874E-02 + --- H2 1 2.079360E-07 1.905273E-07 -3.251734E+01 -3.260148E+01 2.511640E-01 4.239935E-02 + --- O2 0 5.499999E-69 1.276360E-68 -1.832614E+02 -1.824162E+02 -8.418492E-01 2.961994E-01 + --- Norms of Delta G(): 4.705921E-01 1.234717E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3216714E+00 - --- air = 4.0991670E+00 + --- air = 4.0991669E+00 --- NaCl(S) = 4.7895809E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676326E+03 - --- Total New Dimensionless Gibbs Free Energy = -1.2128673025651E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128646676759E+03 + --- Total New Dimensionless Gibbs Free Energy = -1.2128673025658E+03 --- Increment counter increased, step is accepted: 22 --- Normal element abundance check - passed --- Check for an optimum basis passed @@ -2052,36 +2052,36 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8322E-09 2.6625E-11 -2.9063E-02 | Normal calc: diag adjusted from 1.09159e+09 to 1.09159e+09 due to act coeff + --- H+ 1.8322E-09 2.6624E-11 -2.9062E-02 | Normal calc: diag adjusted from 1.09159e+09 to 1.09159e+09 due to act coeff --- H2O 9.9166E-02 -1.6519E-03 1.6602E-02 | Normal calc: diag adjusted from 9.93547 to 10.0502 due to act coeff --- NaCl 4.0148E-32 0.0000E+00 3.2939E-03 | Skipped: IC = 0 and DG >0: 3.294E-03 --- Cl- 2.1042E-01 1.6589E-03 -2.8439E-02 | Normal calc: diag adjusted from 7.78194 to 17.1433 due to act coeff - --- H2 1.9053E-07 -2.6928E-09 4.2400E-02 | Normal calc: diag adjusted from 1.57458e+07 to 1.57458e+07 due to act coeff + --- H2 1.9053E-07 -2.6927E-09 4.2399E-02 | Normal calc: diag adjusted from 1.57458e+07 to 1.57458e+07 due to act coeff --- O2 1.2764E-68 0.0000E+00 2.9620E-01 | Skipped: IC = 0 and DG >0: 2.962E-01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment - --- H+ 1 1.8322E-09 1.8588E-09 2.6625E-11 | Normal Major Calc + --- H+ 1 1.8322E-09 1.8588E-09 2.6624E-11 | Normal Major Calc --- H2O 1 9.9166E-02 9.7514E-02-1.6519E-03 | Normal Major Calc --- NaCl 0 4.0148E-32 4.0148E-32 0.0000E+00 | minor species not considered --- Cl- 1 2.1042E-01 2.1208E-01 1.6589E-03 | Normal Major Calc - --- H2 1 1.9053E-07 1.8783E-07-2.6928E-09 | Normal Major Calc + --- H2 1 1.9053E-07 1.8783E-07-2.6927E-09 | Normal Major Calc --- O2 0 1.2764E-68 1.2764E-68 0.0000E+00 | minor species not considered --- NaCl(S) c 4.7896E+00 4.7879E+00-1.6589E-03 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9008E+00 1.9025E+00 1.6519E-03 | --- Na+ c 2.1042E-01 2.1208E-01 1.6589E-03 | - --- OH- c 1.8322E-09 1.8588E-09 2.6625E-11 | - --- OH c 3.8105E-07 3.7567E-07-5.3856E-09 | + --- OH- c 1.8322E-09 1.8588E-09 2.6624E-11 | + --- OH c 3.8105E-07 3.7567E-07-5.3855E-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 = -1.2128673025651E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673025658E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673450210E+03 - --- subroutine FORCE: Beginning Slope = -7.46032e-05 - --- subroutine FORCE: End Slope = -1.02617e-05 + --- subroutine FORCE: Beginning Slope = -7.4602e-05 + --- subroutine FORCE: End Slope = -1.02615e-05 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2090,23 +2090,23 @@ VCS CALCULATION METHOD --- N2 4.000000E+00 4.000000E+00 -2.306971E+01 -2.306931E+01 --- H2O(L) 1.900833E+00 1.902485E+00 -1.240001E+02 -1.240029E+02 --- Na+ 2.104191E-01 2.120780E-01 -1.021535E+02 -1.021409E+02 - --- OH- 1.832197E-09 1.858822E-09 -1.088342E+02 -1.088200E+02 - --- OH 3.810548E-07 3.756692E-07 -1.076782E+02 -1.076920E+02 + --- OH- 1.832198E-09 1.858822E-09 -1.088342E+02 -1.088200E+02 + --- OH 3.810547E-07 3.756692E-07 -1.076782E+02 -1.076920E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082245E+02 -5.082241E+02 - --- H+ 1 1.832197E-09 1.858822E-09 -1.519494E+01 -1.516629E+01 -2.906328E-02 1.659943E-02 - --- H2O 1 9.916639E-02 9.751445E-02 -1.239835E+02 -1.239999E+02 1.660229E-02 3.012001E-03 - --- NaCl 0 4.014783E-32 4.014783E-32 -1.745135E+02 -1.745131E+02 3.293917E-03 3.696994E-03 - --- Cl- 1 2.104191E-01 2.120780E-01 -7.239168E+01 -7.237906E+01 -2.843889E-02 -3.186461E-03 - --- H2 1 1.905274E-07 1.878346E-07 -3.260148E+01 -3.261531E+01 4.239982E-02 6.517138E-03 - --- O2 0 1.276361E-68 1.276361E-68 -1.824162E+02 -1.824158E+02 2.961998E-01 3.463166E-01 - --- Norms of Delta G(): 1.234720E-01 1.415898E-01 + --- H+ 1 1.832198E-09 1.858822E-09 -1.519493E+01 -1.516629E+01 -2.906224E-02 1.659939E-02 + --- H2O 1 9.916637E-02 9.751445E-02 -1.239835E+02 -1.239999E+02 1.660209E-02 3.011988E-03 + --- NaCl 0 4.014782E-32 4.014782E-32 -1.745135E+02 -1.745131E+02 3.293905E-03 3.696977E-03 + --- Cl- 1 2.104191E-01 2.120780E-01 -7.239168E+01 -7.237906E+01 -2.843874E-02 -3.186422E-03 + --- H2 1 1.905273E-07 1.878346E-07 -3.260148E+01 -3.261531E+01 4.239935E-02 6.517106E-03 + --- O2 0 1.276360E-68 1.276360E-68 -1.824162E+02 -1.824158E+02 2.961994E-01 3.463156E-01 + --- Norms of Delta G(): 1.234717E-01 1.415894E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3266411E+00 --- air = 4.0975150E+00 --- NaCl(S) = 4.7879220E+00 ------------------------------------------------------------------------------------------------------- - --- Total Old Dimensionless Gibbs Free Energy = -1.2128673025651E+03 + --- Total Old Dimensionless Gibbs Free Energy = -1.2128673025658E+03 --- Total New Dimensionless Gibbs Free Energy = -1.2128673450210E+03 --- Increment counter increased, step is accepted: 23 --- Normal element abundance check - passed @@ -2129,7 +2129,7 @@ VCS CALCULATION METHOD --- H+ 1.8588E-09 -1.5428E-11 1.6599E-02 | Normal calc: diag adjusted from 1.07595e+09 to 1.07595e+09 due to act coeff --- H2O 9.7514E-02 -2.9462E-04 3.0120E-03 | Normal calc: diag adjusted from 10.1067 to 10.2232 due to act coeff --- NaCl 4.0148E-32 0.0000E+00 3.6970E-03 | Skipped: IC = 0 and DG >0: 3.697E-03 - --- Cl- 2.1208E-01 1.8647E-04 -3.1865E-03 | Normal calc: diag adjusted from 7.71128 to 17.0885 due to act coeff + --- Cl- 2.1208E-01 1.8647E-04 -3.1864E-03 | Normal calc: diag adjusted from 7.71128 to 17.0885 due to act coeff --- H2 1.8783E-07 -4.0805E-10 6.5171E-03 | Normal calc: diag adjusted from 1.59715e+07 to 1.59715e+07 due to act coeff --- O2 1.2764E-68 0.0000E+00 3.4632E-01 | Skipped: IC = 0 and DG >0: 3.463E-01 ---------------------------------------------------------------------------------- @@ -2143,10 +2143,10 @@ VCS CALCULATION METHOD --- O2 0 1.2764E-68 1.2764E-68 0.0000E+00 | minor species not considered --- NaCl(S) c 4.7879E+00 4.7877E+00-1.8647E-04 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9025E+00 1.9028E+00 2.9463E-04 | + --- H2O(L) c 1.9025E+00 1.9028E+00 2.9462E-04 | --- Na+ c 2.1208E-01 2.1226E-01 1.8647E-04 | --- OH- c 1.8588E-09 1.8434E-09-1.5428E-11 | - --- OH c 3.7567E-07 3.7485E-07-8.1610E-10 | + --- OH c 3.7567E-07 3.7485E-07-8.1609E-10 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2154,8 +2154,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673450210E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458660E+03 - --- subroutine FORCE: Beginning Slope = -1.48159e-06 - --- subroutine FORCE: End Slope = -2.08102e-07 + --- subroutine FORCE: Beginning Slope = -1.48156e-06 + --- subroutine FORCE: End Slope = -2.08099e-07 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2167,13 +2167,13 @@ VCS CALCULATION METHOD --- OH- 1.858822E-09 1.843394E-09 -1.088200E+02 -1.088284E+02 --- OH 3.756692E-07 3.748531E-07 -1.076920E+02 -1.076941E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082241E+02 -5.082240E+02 - --- H+ 1 1.858822E-09 1.843394E-09 -1.516629E+01 -1.517321E+01 1.659943E-02 1.552390E-03 - --- H2O 1 9.751445E-02 9.721983E-02 -1.239999E+02 -1.240028E+02 3.012001E-03 3.506628E-04 - --- NaCl 0 4.014783E-32 4.014783E-32 -1.745131E+02 -1.745130E+02 3.696994E-03 3.768900E-03 - --- Cl- 1 2.120780E-01 2.122644E-01 -7.237906E+01 -7.237775E+01 -3.186461E-03 -5.619620E-04 - --- H2 1 1.878346E-07 1.874266E-07 -3.261531E+01 -3.261741E+01 6.517138E-03 7.939682E-04 - --- O2 0 1.276361E-68 1.276361E-68 -1.824158E+02 -1.824158E+02 3.463166E-01 3.542145E-01 - --- Norms of Delta G(): 1.415898E-01 1.446177E-01 + --- H+ 1 1.858822E-09 1.843394E-09 -1.516629E+01 -1.517321E+01 1.659939E-02 1.552365E-03 + --- H2O 1 9.751445E-02 9.721983E-02 -1.239999E+02 -1.240028E+02 3.011988E-03 3.506584E-04 + --- NaCl 0 4.014782E-32 4.014782E-32 -1.745131E+02 -1.745130E+02 3.696977E-03 3.768882E-03 + --- Cl- 1 2.120780E-01 2.122644E-01 -7.237906E+01 -7.237775E+01 -3.186422E-03 -5.619597E-04 + --- H2 1 1.878346E-07 1.874266E-07 -3.261531E+01 -3.261741E+01 6.517106E-03 7.939591E-04 + --- O2 0 1.276360E-68 1.276360E-68 -1.824158E+02 -1.824158E+02 3.463156E-01 3.542134E-01 + --- Norms of Delta G(): 1.415894E-01 1.446172E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3273087E+00 @@ -2204,7 +2204,7 @@ VCS CALCULATION METHOD --- H2O 9.7220E-02 -3.4196E-05 3.5066E-04 | Normal calc: diag adjusted from 10.1378 to 10.2545 due to act coeff --- NaCl 4.0148E-32 0.0000E+00 3.7689E-03 | Skipped: IC = 0 and DG >0: 3.769E-03 --- Cl- 2.1226E-01 3.2898E-05 -5.6196E-04 | Normal calc: diag adjusted from 7.70349 to 17.0817 due to act coeff - --- H2 1.8743E-07 -4.9604E-11 7.9397E-04 | Normal calc: diag adjusted from 1.60063e+07 to 1.60063e+07 due to act coeff + --- H2 1.8743E-07 -4.9603E-11 7.9396E-04 | Normal calc: diag adjusted from 1.60063e+07 to 1.60063e+07 due to act coeff --- O2 1.2764E-68 0.0000E+00 3.5421E-01 | Skipped: IC = 0 and DG >0: 3.542E-01 ---------------------------------------------------------------------------------- --- Main Loop Treatment of each non-component species - Major Components Calculation: @@ -2213,14 +2213,14 @@ VCS CALCULATION METHOD --- H2O 1 9.7220E-02 9.7186E-02-3.4196E-05 | Normal Major Calc --- NaCl 0 4.0148E-32 4.0148E-32 0.0000E+00 | minor species not considered --- Cl- 1 2.1226E-01 2.1230E-01 3.2898E-05 | Normal Major Calc - --- H2 1 1.8743E-07 1.8738E-07-4.9604E-11 | Normal Major Calc + --- H2 1 1.8743E-07 1.8738E-07-4.9603E-11 | Normal Major Calc --- O2 0 1.2764E-68 1.2764E-68 0.0000E+00 | minor species not considered --- NaCl(S) c 4.7877E+00 4.7877E+00-3.2898E-05 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9028E+00 1.9028E+00 3.4196E-05 | --- Na+ c 2.1226E-01 2.1230E-01 3.2898E-05 | --- OH- c 1.8434E-09 1.8420E-09-1.4308E-12 | - --- OH c 3.7485E-07 3.7475E-07-9.9207E-11 | + --- OH c 3.7485E-07 3.7475E-07-9.9206E-11 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2228,8 +2228,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458660E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458834E+03 - --- subroutine FORCE: Beginning Slope = -3.0479e-08 - --- subroutine FORCE: End Slope = -4.2861e-09 + --- subroutine FORCE: Beginning Slope = -3.04785e-08 + --- subroutine FORCE: End Slope = -4.28603e-09 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2241,13 +2241,13 @@ VCS CALCULATION METHOD --- OH- 1.843394E-09 1.841963E-09 -1.088284E+02 -1.088292E+02 --- OH 3.748531E-07 3.747539E-07 -1.076941E+02 -1.076943E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.843394E-09 1.841963E-09 -1.517321E+01 -1.517371E+01 1.552390E-03 3.291142E-04 - --- H2O 1 9.721983E-02 9.718563E-02 -1.240028E+02 -1.240032E+02 3.506628E-04 6.262933E-05 - --- NaCl 0 4.014783E-32 4.014783E-32 -1.745130E+02 -1.745130E+02 3.768900E-03 3.777246E-03 - --- Cl- 1 2.122644E-01 2.122973E-01 -7.237775E+01 -7.237750E+01 -5.619620E-04 -6.518288E-05 - --- H2 1 1.874266E-07 1.873770E-07 -3.261741E+01 -3.261767E+01 7.939682E-04 1.357774E-04 - --- O2 0 1.276361E-68 1.276361E-68 -1.824158E+02 -1.824157E+02 3.542145E-01 3.551374E-01 - --- Norms of Delta G(): 1.446177E-01 1.449925E-01 + --- H+ 1 1.843394E-09 1.841963E-09 -1.517321E+01 -1.517371E+01 1.552365E-03 3.291136E-04 + --- H2O 1 9.721983E-02 9.718563E-02 -1.240028E+02 -1.240032E+02 3.506584E-04 6.262908E-05 + --- NaCl 0 4.014782E-32 4.014782E-32 -1.745130E+02 -1.745130E+02 3.768882E-03 3.777229E-03 + --- Cl- 1 2.122644E-01 2.122973E-01 -7.237775E+01 -7.237750E+01 -5.619597E-04 -6.518209E-05 + --- H2 1 1.874266E-07 1.873770E-07 -3.261741E+01 -3.261767E+01 7.939591E-04 1.357768E-04 + --- O2 0 1.276360E-68 1.276360E-68 -1.824158E+02 -1.824157E+02 3.542134E-01 3.551363E-01 + --- Norms of Delta G(): 1.446172E-01 1.449921E-01 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274087E+00 @@ -2279,7 +2279,7 @@ VCS CALCULATION METHOD --- H+ 1.8420E-09 -3.0311E-13 3.2911E-04 | Normal calc: diag adjusted from 1.0858e+09 to 1.0858e+09 due to act coeff --- H2O 9.7186E-02 -6.1053E-06 6.2629E-05 | Normal calc: diag adjusted from 10.1414 to 10.2581 due to act coeff --- NaCl 4.0148E-32 0.0000E+00 3.7772E-03 | Skipped: IC = 0 and DG >0: 3.777E-03 - --- Cl- 2.1230E-01 3.8162E-06 -6.5183E-05 | Normal calc: diag adjusted from 7.7021 to 17.0807 due to act coeff + --- Cl- 2.1230E-01 3.8161E-06 -6.5182E-05 | Normal calc: diag adjusted from 7.7021 to 17.0807 due to act coeff --- H2 1.8738E-07 -8.4805E-12 1.3578E-04 | Normal calc: diag adjusted from 1.60105e+07 to 1.60105e+07 due to act coeff --- O2 1.2764E-68 0.0000E+00 3.5514E-01 | Skipped: IC = 0 and DG >0: 3.551E-01 ---------------------------------------------------------------------------------- @@ -2288,13 +2288,13 @@ VCS CALCULATION METHOD --- H+ 1 1.8420E-09 1.8417E-09-3.0311E-13 | Normal Major Calc --- H2O 1 9.7186E-02 9.7180E-02-6.1053E-06 | Normal Major Calc --- NaCl 0 4.0148E-32 3.9996E-32-1.5136E-34 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01 3.8162E-06 | Normal Major Calc + --- Cl- 1 2.1230E-01 2.1230E-01 3.8161E-06 | Normal Major Calc --- H2 1 1.8738E-07 1.8737E-07-8.4805E-12 | Normal Major Calc --- O2 0 1.2764E-68 8.9483E-69-3.8153E-69 | minor species alternative calc - --- NaCl(S) c 4.7877E+00 4.7877E+00-3.8162E-06 | + --- NaCl(S) c 4.7877E+00 4.7877E+00-3.8161E-06 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 6.1054E-06 | - --- Na+ c 2.1230E-01 2.1230E-01 3.8162E-06 | + --- H2O(L) c 1.9028E+00 1.9028E+00 6.1053E-06 | + --- Na+ c 2.1230E-01 2.1230E-01 3.8161E-06 | --- OH- c 1.8420E-09 1.8417E-09-3.0311E-13 | --- OH c 3.7475E-07 3.7474E-07-1.6961E-11 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -2304,8 +2304,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458834E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -6.31124e-10 - --- subroutine FORCE: End Slope = -8.87911e-11 + --- subroutine FORCE: Beginning Slope = -6.31115e-10 + --- subroutine FORCE: End Slope = -8.87897e-11 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -2317,13 +2317,13 @@ VCS CALCULATION METHOD --- OH- 1.841963E-09 1.841660E-09 -1.088292E+02 -1.088294E+02 --- OH 3.747539E-07 3.747369E-07 -1.076943E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841963E-09 1.841660E-09 -1.517371E+01 -1.517384E+01 3.291142E-04 3.297168E-05 - --- H2O 1 9.718563E-02 9.717953E-02 -1.240032E+02 -1.240032E+02 6.262933E-05 7.270507E-06 - --- NaCl 0 4.014783E-32 3.999646E-32 -1.745130E+02 -1.745168E+02 3.777246E-03 1.490136E-06 - --- Cl- 1 2.122973E-01 2.123012E-01 -7.237750E+01 -7.237747E+01 -6.518288E-05 -1.163523E-05 - --- H2 1 1.873770E-07 1.873685E-07 -3.261767E+01 -3.261771E+01 1.357774E-04 1.641605E-05 - --- O2 0 1.276361E-68 8.948274E-69 -1.824157E+02 -1.827709E+02 3.551374E-01 1.646216E-04 - --- Norms of Delta G(): 1.449925E-01 6.909817E-05 + --- H+ 1 1.841963E-09 1.841660E-09 -1.517371E+01 -1.517384E+01 3.291136E-04 3.297116E-05 + --- H2O 1 9.718563E-02 9.717953E-02 -1.240032E+02 -1.240032E+02 6.262908E-05 7.270418E-06 + --- NaCl 0 4.014782E-32 3.999646E-32 -1.745130E+02 -1.745168E+02 3.777229E-03 1.490130E-06 + --- Cl- 1 2.122973E-01 2.123012E-01 -7.237750E+01 -7.237747E+01 -6.518209E-05 -1.163518E-05 + --- H2 1 1.873770E-07 1.873685E-07 -3.261767E+01 -3.261771E+01 1.357768E-04 1.641587E-05 + --- O2 0 1.276360E-68 8.948274E-69 -1.824157E+02 -1.827709E+02 3.551363E-01 1.646209E-04 + --- Norms of Delta G(): 1.449921E-01 6.909785E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274224E+00 @@ -2351,8 +2351,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8417E-09 -3.0361E-14 3.2972E-05 | Normal calc: diag adjusted from 1.08598e+09 to 1.08598e+09 due to act coeff - --- H2O 9.7180E-02 -7.0871E-07 7.2705E-06 | Normal calc: diag adjusted from 10.142 to 10.2588 due to act coeff + --- H+ 1.8417E-09 -3.0361E-14 3.2971E-05 | Normal calc: diag adjusted from 1.08598e+09 to 1.08598e+09 due to act coeff + --- H2O 9.7180E-02 -7.0870E-07 7.2704E-06 | Normal calc: diag adjusted from 10.142 to 10.2588 due to act coeff --- NaCl 3.9996E-32 0.0000E+00 1.4901E-06 | Skipped: IC = 0 and DG >0: 1.490E-06 --- Cl- 2.1230E-01 6.8120E-07 -1.1635E-05 | Normal calc: diag adjusted from 7.70194 to 17.0805 due to act coeff --- H2 1.8737E-07 -1.0253E-12 1.6416E-05 | Normal calc: diag adjusted from 1.60112e+07 to 1.60112e+07 due to act coeff @@ -2361,17 +2361,17 @@ VCS CALCULATION METHOD --- Main Loop Treatment of each non-component species - Major Components Calculation: --- Species IC KMoles Tent_KMoles Rxn_Adj | Comment --- H+ 1 1.8417E-09 1.8416E-09-3.0361E-14 | Normal Major Calc - --- H2O 1 9.7180E-02 9.7179E-02-7.0871E-07 | Normal Major Calc + --- H2O 1 9.7180E-02 9.7179E-02-7.0870E-07 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered --- Cl- 1 2.1230E-01 2.1230E-01 6.8120E-07 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07-1.0253E-12 | Normal Major Calc --- O2 0 8.9483E-69 8.9483E-69 0.0000E+00 | minor species not considered --- NaCl(S) c 4.7877E+00 4.7877E+00-6.8120E-07 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 7.0871E-07 | + --- H2O(L) c 1.9028E+00 1.9028E+00 7.0870E-07 | --- Na+ c 2.1230E-01 2.1230E-01 6.8120E-07 | --- OH- c 1.8417E-09 1.8416E-09-3.0361E-14 | - --- OH c 3.7474E-07 3.7473E-07-2.0506E-12 | + --- OH c 3.7474E-07 3.7473E-07-2.0505E-12 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2379,8 +2379,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.30786e-11 - --- subroutine FORCE: End Slope = -1.84004e-12 + --- subroutine FORCE: Beginning Slope = -1.30784e-11 + --- subroutine FORCE: End Slope = -1.84001e-12 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2392,13 +2392,13 @@ VCS CALCULATION METHOD --- OH- 1.841660E-09 1.841630E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747369E-07 3.747349E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841660E-09 1.841630E-09 -1.517384E+01 -1.517385E+01 3.297168E-05 6.825272E-06 - --- H2O 1 9.717953E-02 9.717882E-02 -1.240032E+02 -1.240032E+02 7.270507E-06 1.298138E-06 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.490136E-06 1.663111E-06 - --- Cl- 1 2.123012E-01 2.123018E-01 -7.237747E+01 -7.237747E+01 -1.163523E-05 -1.350606E-06 - --- H2 1 1.873685E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.641605E-05 2.813833E-06 - --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.646216E-04 1.836958E-04 - --- Norms of Delta G(): 6.909817E-05 7.506101E-05 + --- H+ 1 1.841660E-09 1.841630E-09 -1.517384E+01 -1.517385E+01 3.297116E-05 6.825259E-06 + --- H2O 1 9.717953E-02 9.717882E-02 -1.240032E+02 -1.240032E+02 7.270418E-06 1.298133E-06 + --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.490130E-06 1.663103E-06 + --- Cl- 1 2.123012E-01 2.123018E-01 -7.237747E+01 -7.237747E+01 -1.163518E-05 -1.350590E-06 + --- H2 1 1.873685E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.641587E-05 2.813821E-06 + --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.646209E-04 1.836949E-04 + --- Norms of Delta G(): 6.909785E-05 7.506065E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274245E+00 @@ -2428,22 +2428,22 @@ VCS CALCULATION METHOD --- H+ 1.8416E-09 -6.2848E-15 6.8253E-06 | Normal calc: diag adjusted from 1.08599e+09 to 1.08599e+09 due to act coeff --- H2O 9.7179E-02 -1.2654E-07 1.2981E-06 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff --- NaCl 3.9996E-32 0.0000E+00 1.6631E-06 | Skipped: IC = 0 and DG >0: 1.663E-06 - --- Cl- 2.1230E-01 7.9073E-08 -1.3506E-06 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- Cl- 2.1230E-01 7.9072E-08 -1.3506E-06 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff --- H2 1.8737E-07 -1.7574E-13 2.8138E-06 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff - --- O2 8.9483E-69 0.0000E+00 1.8370E-04 | Skipped: IC = 0 and DG >0: 1.837E-04 + --- O2 8.9483E-69 0.0000E+00 1.8369E-04 | Skipped: IC = 0 and DG >0: 1.837E-04 ---------------------------------------------------------------------------------- --- 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-09-6.2848E-15 | Normal Major Calc --- H2O 1 9.7179E-02 9.7179E-02-1.2654E-07 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered - --- Cl- 1 2.1230E-01 2.1230E-01 7.9073E-08 | Normal Major Calc + --- Cl- 1 2.1230E-01 2.1230E-01 7.9072E-08 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07-1.7574E-13 | Normal Major Calc --- O2 0 8.9483E-69 8.9483E-69 0.0000E+00 | minor species not considered - --- NaCl(S) c 4.7877E+00 4.7877E+00-7.9073E-08 | + --- NaCl(S) c 4.7877E+00 4.7877E+00-7.9072E-08 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9028E+00 1.9028E+00 1.2654E-07 | - --- Na+ c 2.1230E-01 2.1230E-01 7.9073E-08 | + --- Na+ c 2.1230E-01 2.1230E-01 7.9072E-08 | --- OH- c 1.8416E-09 1.8416E-09-6.2848E-15 | --- OH c 3.7473E-07 3.7473E-07-3.5148E-13 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -2453,8 +2453,8 @@ 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 = -2.71061e-13 - --- subroutine FORCE: End Slope = -3.81361e-14 + --- subroutine FORCE: Beginning Slope = -2.71057e-13 + --- subroutine FORCE: End Slope = -3.81355e-14 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2466,13 +2466,13 @@ VCS CALCULATION METHOD --- OH- 1.841630E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747349E-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 1.841630E-09 1.841623E-09 -1.517385E+01 -1.517386E+01 6.825272E-06 6.836552E-07 - --- H2O 1 9.717882E-02 9.717869E-02 -1.240032E+02 -1.240033E+02 1.298138E-06 1.506892E-07 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.663111E-06 1.693996E-06 - --- Cl- 1 2.123018E-01 2.123019E-01 -7.237747E+01 -7.237746E+01 -1.350606E-06 -2.411459E-07 - --- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.813833E-06 3.402213E-07 - --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.836958E-04 1.871074E-04 - --- Norms of Delta G(): 7.506101E-05 7.639012E-05 + --- H+ 1 1.841630E-09 1.841623E-09 -1.517385E+01 -1.517386E+01 6.825259E-06 6.836445E-07 + --- H2O 1 9.717882E-02 9.717869E-02 -1.240032E+02 -1.240033E+02 1.298133E-06 1.506874E-07 + --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.663103E-06 1.693988E-06 + --- Cl- 1 2.123018E-01 2.123019E-01 -7.237747E+01 -7.237746E+01 -1.350590E-06 -2.411450E-07 + --- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.813821E-06 3.402176E-07 + --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.836949E-04 1.871065E-04 + --- Norms of Delta G(): 7.506065E-05 7.638975E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2499,17 +2499,17 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -6.2952E-16 6.8366E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 -1.4689E-08 1.5069E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- H+ 1.8416E-09 -6.2951E-16 6.8364E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 -1.4688E-08 1.5069E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff --- NaCl 3.9996E-32 0.0000E+00 1.6940E-06 | Skipped: IC = 0 and DG >0: 1.694E-06 - --- Cl- 2.1230E-01 1.4118E-08 -2.4115E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- Cl- 2.1230E-01 1.4118E-08 -2.4114E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff --- H2 1.8737E-07 -2.1249E-14 3.4022E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff --- O2 8.9483E-69 0.0000E+00 1.8711E-04 | Skipped: IC = 0 and DG >0: 1.871E-04 ---------------------------------------------------------------------------------- --- 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-09-6.2952E-16 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02-1.4689E-08 | Normal Major Calc + --- H+ 1 1.8416E-09 1.8416E-09-6.2951E-16 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02-1.4688E-08 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered --- Cl- 1 2.1230E-01 2.1230E-01 1.4118E-08 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07-2.1249E-14 | Normal Major Calc @@ -2518,8 +2518,8 @@ VCS CALCULATION METHOD --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9028E+00 1.9028E+00 1.4689E-08 | --- Na+ c 2.1230E-01 2.1230E-01 1.4118E-08 | - --- OH- c 1.8416E-09 1.8416E-09-6.2952E-16 | - --- OH c 3.7473E-07 3.7473E-07-4.2498E-14 | + --- OH- c 1.8416E-09 1.8416E-09-6.2951E-16 | + --- OH c 3.7473E-07 3.7473E-07-4.2497E-14 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2527,8 +2527,8 @@ 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 = -5.61798e-15 - --- subroutine FORCE: End Slope = -7.90405e-16 + --- subroutine FORCE: Beginning Slope = -5.6179e-15 + --- subroutine FORCE: End Slope = -7.90393e-16 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (only major species): @@ -2540,13 +2540,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.836552E-07 1.414622E-07 - --- H2O 1 9.717869E-02 9.717868E-02 -1.240033E+02 -1.240033E+02 1.506892E-07 2.690517E-08 - --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.693996E-06 1.697581E-06 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.411459E-07 -2.799244E-08 - --- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 3.402213E-07 5.831919E-08 - --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.871074E-04 1.875027E-04 - --- Norms of Delta G(): 7.639012E-05 7.655082E-05 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.836445E-07 1.414619E-07 + --- H2O 1 9.717869E-02 9.717868E-02 -1.240033E+02 -1.240033E+02 1.506874E-07 2.690507E-08 + --- NaCl 0 3.999646E-32 3.999646E-32 -1.745168E+02 -1.745168E+02 1.693988E-06 1.697573E-06 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.411450E-07 -2.799210E-08 + --- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 3.402176E-07 5.831896E-08 + --- O2 0 8.948274E-69 8.948274E-69 -1.827709E+02 -1.827709E+02 1.871065E-04 1.875018E-04 + --- Norms of Delta G(): 7.638975E-05 7.655044E-05 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2578,7 +2578,7 @@ VCS CALCULATION METHOD --- H+ 1.8416E-09 -1.3026E-16 1.4146E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff --- H2O 9.7179E-02 -2.6226E-09 2.6905E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff --- NaCl 3.9996E-32 0.0000E+00 1.6976E-06 | Skipped: IC = 0 and DG >0: 1.698E-06 - --- Cl- 2.1230E-01 1.6389E-09 -2.7992E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- Cl- 2.1230E-01 1.6388E-09 -2.7992E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff --- H2 1.8737E-07 -3.6424E-15 5.8319E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff --- O2 8.9483E-69 0.0000E+00 1.8750E-04 | Skipped: IC = 0 and DG >0: 1.875E-04 ---------------------------------------------------------------------------------- @@ -2587,13 +2587,13 @@ VCS CALCULATION METHOD --- H+ 1 1.8416E-09 1.8416E-09-1.3026E-16 | Normal Major Calc --- H2O 1 9.7179E-02 9.7179E-02-2.6226E-09 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32-6.7897E-38 | minor species alternative calc - --- Cl- 1 2.1230E-01 2.1230E-01 1.6389E-09 | Normal Major Calc + --- Cl- 1 2.1230E-01 2.1230E-01 1.6388E-09 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07-3.6424E-15 | Normal Major Calc --- O2 0 8.9483E-69 8.9466E-69-1.6777E-72 | minor species alternative calc - --- NaCl(S) c 4.7877E+00 4.7877E+00-1.6389E-09 | + --- NaCl(S) c 4.7877E+00 4.7877E+00-1.6388E-09 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | --- H2O(L) c 1.9028E+00 1.9028E+00 2.6226E-09 | - --- Na+ c 2.1230E-01 2.1230E-01 1.6389E-09 | + --- Na+ c 2.1230E-01 2.1230E-01 1.6388E-09 | --- OH- c 1.8416E-09 1.8416E-09-1.3026E-16 | --- OH c 3.7473E-07 3.7473E-07-7.2847E-15 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | @@ -2603,8 +2603,8 @@ VCS CALCULATION METHOD --- Subroutine vcs_deltag called for all noncomponents --- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03 --- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03 - --- subroutine FORCE: Beginning Slope = -1.16438e-16 - --- subroutine FORCE: End Slope = -1.63819e-17 + --- subroutine FORCE: Beginning Slope = -1.16436e-16 + --- subroutine FORCE: End Slope = -1.63816e-17 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- --- Summary of the Update (all species): @@ -2616,13 +2616,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.414622E-07 1.416954E-08 - --- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.690517E-08 3.123191E-09 - --- NaCl 0 3.999646E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.697581E-06 6.401137E-10 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.799244E-08 -4.997958E-09 - --- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.831919E-08 7.051426E-09 - --- O2 0 8.948274E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.875027E-04 7.070747E-08 - --- Norms of Delta G(): 7.655082E-05 2.967937E-08 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.414619E-07 1.416932E-08 + --- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.690507E-08 3.123120E-09 + --- NaCl 0 3.999646E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.697573E-06 6.401137E-10 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -2.799210E-08 -4.997943E-09 + --- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.831896E-08 7.051312E-09 + --- O2 0 8.948274E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.875018E-04 7.070736E-08 + --- Norms of Delta G(): 7.655044E-05 2.967930E-08 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00 @@ -2650,27 +2650,27 @@ VCS CALCULATION METHOD --- Subroutine vcs_RxnStepSizes called - Details: ---------------------------------------------------------------------------------- --- Species KMoles Rxn_Adjustment DeltaG | Comment - --- H+ 1.8416E-09 -1.3047E-17 1.4170E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff - --- H2O 9.7179E-02 -3.0444E-10 3.1232E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff + --- H+ 1.8416E-09 -1.3047E-17 1.4169E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff + --- H2O 9.7179E-02 -3.0443E-10 3.1231E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff --- NaCl 3.9996E-32 0.0000E+00 6.4011E-10 | Skipped: IC = 0 and DG >0: 6.401E-10 - --- Cl- 2.1230E-01 2.9261E-10 -4.9980E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff - --- H2 1.8737E-07 -4.4040E-16 7.0514E-09 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff + --- Cl- 2.1230E-01 2.9261E-10 -4.9979E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff + --- H2 1.8737E-07 -4.4040E-16 7.0513E-09 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff --- O2 8.9466E-69 0.0000E+00 7.0707E-08 | Skipped: IC = 0 and DG >0: 7.071E-08 ---------------------------------------------------------------------------------- --- 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-09-1.3047E-17 | Normal Major Calc - --- H2O 1 9.7179E-02 9.7179E-02-3.0444E-10 | Normal Major Calc + --- H2O 1 9.7179E-02 9.7179E-02-3.0443E-10 | Normal Major Calc --- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered --- Cl- 1 2.1230E-01 2.1230E-01 2.9261E-10 | Normal Major Calc --- H2 1 1.8737E-07 1.8737E-07-4.4040E-16 | Normal Major Calc --- O2 0 8.9466E-69 8.9466E-69 0.0000E+00 | minor species not considered --- NaCl(S) c 4.7877E+00 4.7877E+00-2.9261E-10 | --- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 | - --- H2O(L) c 1.9028E+00 1.9028E+00 3.0444E-10 | + --- H2O(L) c 1.9028E+00 1.9028E+00 3.0443E-10 | --- Na+ c 2.1230E-01 2.1230E-01 2.9261E-10 | --- OH- c 1.8416E-09 1.8416E-09-1.3047E-17 | - --- OH c 3.7473E-07 3.7473E-07-8.8080E-16 | + --- OH c 3.7473E-07 3.7473E-07-8.8079E-16 | --- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 | -------------------------------------------------------------------------------- --- Finished Main Loop @@ -2678,7 +2678,7 @@ 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 = -2.41328e-18 + --- subroutine FORCE: Beginning Slope = -2.41323e-18 --- subroutine FORCE: End Slope = -3.39535e-19 --- subroutine FORCE produced no adjustments, s2 < 0 ------------------------------------------------------------------------------------------------------- @@ -2691,13 +2691,13 @@ VCS CALCULATION METHOD --- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02 --- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02 --- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02 - --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.416954E-08 2.931912E-09 - --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 3.123191E-09 5.576339E-10 + --- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.416932E-08 2.931927E-09 + --- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 3.123120E-09 5.576624E-10 --- NaCl 0 3.999640E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 6.401137E-10 7.144081E-10 - --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -4.997958E-09 -5.801866E-10 - --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 7.051426E-09 1.208718E-09 - --- O2 0 8.946597E-69 8.946597E-69 -1.827711E+02 -1.827711E+02 7.070747E-08 7.890060E-08 - --- Norms of Delta G(): 2.967937E-08 3.224004E-08 + --- Cl- 1 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01 -4.997943E-09 -5.801724E-10 + --- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 7.051312E-09 1.208747E-09 + --- O2 0 8.946597E-69 8.946597E-69 -1.827711E+02 -1.827711E+02 7.070736E-08 7.890037E-08 + --- Norms of Delta G(): 2.967930E-08 3.223994E-08 --- Phase_Name KMoles(after update) --- -------------------------------------------------- --- NaCl_electrolyte = 2.3274248E+00