2941 lines
216 KiB
Text
2941 lines
216 KiB
Text
Unknown Cantera EOS to VCSnonideal: 45012
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vcs_Cantera_convert: Species Type 37 not known
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vcs_Cantera_convert: Species Type 8 not known
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vcs_Cantera_convert: Species Type 64 not known
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vcs_Cantera_convert: Species Type 8 not known
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vcs_Cantera_convert: Species Type 8 not known
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vcs_Cantera_convert: Species Type 4 not known
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vcs_Cantera_convert: Species Type 4 not known
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vcs_Cantera_convert: Species Type 4 not known
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vcs_Cantera_convert: Species Type 4 not known
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vcs_Cantera_convert: Species Type 8 not known
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vcs_Cantera_convert: Species Type 4 not known
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vcs_Cantera_convert: Species Type 4 not known
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vcs_Cantera_convert: Species Type 8 not known
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================================================================================
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================ Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_kMols
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H2O(L) 0 NaCl_electrolyte 2
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Cl- 0 NaCl_electrolyte 0
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H+ 0 NaCl_electrolyte 0
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Na+ 0 NaCl_electrolyte 0
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OH- 0 NaCl_electrolyte 0
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O2 1 air 0
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H2 1 air 0
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CO2 1 air 0
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H2O 1 air 0
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NaCl 1 air 0
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N2 1 air 4
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OH 1 air 0
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NaCl(S) 2 NaCl(S) 5
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol)
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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================================================================================
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================ Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
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================================================================================
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================================================================================
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==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_kMols
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H2O(L) 0 NaCl_electrolyte 2
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Cl- 0 NaCl_electrolyte 0
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H+ 0 NaCl_electrolyte 0
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Na+ 0 NaCl_electrolyte 0
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OH- 0 NaCl_electrolyte 0
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O2 1 air 0
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H2 1 air 0
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CO2 1 air 0
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H2O 1 air 0
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NaCl 1 air 0
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N2 1 air 4
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OH 1 air 0
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NaCl(S) 2 NaCl(S) 5
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol)
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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================================================================================
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==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
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================================================================================
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================================================================================
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==================== VCS_PROB: PROBLEM STATEMENT ===============================
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================================================================================
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Solve a constant T, P problem:
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T = 298.15 K
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Pres = 1 atm
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_Moles Species_Type
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H2O(L) 0 NaCl_electrolyte 2 Mol_Num
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Cl- 0 NaCl_electrolyte 0 Mol_Num
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H+ 0 NaCl_electrolyte 0 Mol_Num
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Na+ 0 NaCl_electrolyte 0 Mol_Num
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OH- 0 NaCl_electrolyte 0 Mol_Num
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O2 1 air 0 Mol_Num
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H2 1 air 0 Mol_Num
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CO2 1 air 0 Mol_Num
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H2O 1 air 0 Mol_Num
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NaCl 1 air 0 Mol_Num
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N2 1 air 4 Mol_Num
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OH 1 air 0 Mol_Num
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NaCl(S) 2 NaCl(S) 5 Mol_Num
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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Elemental Abundances: Target_kmol ElemType ElActive
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O 2.000000000000E+00 0 1
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H 4.000000000000E+00 0 1
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C 0.000000000000E+00 0 1
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Fe 0.000000000000E+00 0 1
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Si 0.000000000000E+00 0 1
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N 8.000000000000E+00 0 1
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Na 5.000000000000E+00 0 1
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Cl 5.000000000000E+00 0 1
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E 0.000000000000E+00 1 0
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cn 0.000000000000E+00 2 1
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Ca 0.000000000000E+00 0 1
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Chemical Potentials: (J/kmol)
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Species (phase) SS0ChemPot StarChemPot
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H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08
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Cl- -1.83974e+08 -1.83974e+08
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H+ 0 0
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Na+ -2.57752e+08 -2.57752e+08
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OH- -2.26784e+08 -2.26784e+08
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O2 air -6.1165e+07 -6.1165e+07
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H2 -3.89624e+07 -3.89624e+07
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CO2 -4.57249e+08 -4.57249e+08
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H2O -2.98124e+08 -2.98124e+08
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NaCl -2.49904e+08 -2.49904e+08
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N2 -5.71282e+07 -5.71282e+07
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OH -2.26793e+08 -2.26793e+08
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NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08
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================================================================================
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==================== VCS_PROB: END OF PROBLEM STATEMENT ========================
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================================================================================
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-----------------------------------------------------------------------------
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--- Subroutine BASOPT called to calculate the number of components
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--- Formula Matrix used in BASOPT calculation
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--- Active | 1 1 1 1 1 1 1 1 0 1 1
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--- Species | O H C Fe Si N Na Cl E cn_NaCl_ Ca
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--- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0
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--- Cl- | 0 0 0 0 0 0 0 1 1 -1 0
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--- H+ | 0 1 0 0 0 0 0 0 -1 1 0
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--- Na+ | 0 0 0 0 0 0 1 0 -1 1 0
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--- OH- | 1 1 0 0 0 0 0 0 1 -1 0
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--- O2 | 2 0 0 0 0 0 0 0 0 0 0
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--- H2 | 0 2 0 0 0 0 0 0 0 0 0
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--- CO2 | 2 0 1 0 0 0 0 0 0 0 0
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--- H2O | 1 2 0 0 0 0 0 0 0 0 0
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--- NaCl | 0 0 0 0 0 0 1 1 0 0 0
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--- N2 | 0 0 0 0 0 2 0 0 0 0 0
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--- OH | 1 1 0 0 0 0 0 0 0 0 0
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--- NaCl(S) | 0 0 0 0 0 0 1 1 0 0 0
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--- NaCl(S) ( 5) replaces H2O(L) ( 2) as component 0
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--- N2 ( 4) replaces Cl- ( 0) as component 1
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--- H2O(L) ( 2) replaces H+ ( 0) as component 2
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--- H+ ( 0) replaces Na+ ( 0) as component 3
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--- Na+ ( 0) replaces OH- ( 0) as component 4
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--- OH ( 0) replaces O2 ( 0) as component 5
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--- CO2 ( 0) replaces H2 ( 0) as component 6
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--- Total number of components found = 7 (ne = 11)
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-----------------------------------------------------------------------------
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--- Subroutine elem_rearrange() called to check stoich. coefficent matrix
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--- and to rearrange the element ordering once
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--- N ( 8) replaces Fe( 0) as element 3
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--- Na( 5) replaces Si( 0) as element 4
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--- Cl( 5) replaces Fe( 0) as element 5
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--- cn( 0) replaces Si( 0) as element 6
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VCS CALCULATION METHOD
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MultiPhase Object
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13 SPECIES
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11 ELEMENTS
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7 COMPONENTS
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3 PHASES
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PRESSURE 101325 Pa
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TEMPERATURE 298.150 K
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PHASE1 INERTS 0.000
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PHASE2 INERTS 0.000
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ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
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O 2.000000000000E+00 2.000000000000E+00 0
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H 4.000000000000E+00 4.000000000000E+00 0
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C 0.000000000000E+00 0.000000000000E+00 0
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N 8.000000000000E+00 8.000000000000E+00 0
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Na 5.000000000000E+00 5.000000000000E+00 0
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Cl 5.000000000000E+00 5.000000000000E+00 0
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cn 0.000000000000E+00 0.000000000000E+00 2
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Fe 0.000000000000E+00 0.000000000000E+00 0
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E 0.000000000000E+00 0.000000000000E+00 1
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Si 0.000000000000E+00 0.000000000000E+00 0
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Ca 0.000000000000E+00 0.000000000000E+00 0
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USER ESTIMATE OF EQUILIBRIUM
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Stan. Chem. Pot. in J/kmol
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SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
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O H C N Na Cl cn_N Fe E Si Ca PhaseID
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NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num
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N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num
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H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num
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H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num
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Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num
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OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num
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CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num
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H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num
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H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num
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NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num
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Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num
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O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num
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OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num
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--- Subroutine vcs_dfe called for all species
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-----------------------------------------------------------------------------
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--- Subroutine BASOPT called to reevaluate the components
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--- Formula Matrix used in BASOPT calculation
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--- Active | 1 1 1 1 1 1 1 1 0 1 1
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--- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca
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--- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0
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--- N2 | 0 0 0 2 0 0 0 0 0 0 0
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--- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0
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--- H+ | 0 1 0 0 0 0 1 0 -1 0 0
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--- Na+ | 0 0 0 0 1 0 1 0 -1 0 0
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--- OH | 1 1 0 0 0 0 0 0 0 0 0
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--- CO2 | 2 0 1 0 0 0 0 0 0 0 0
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--- H2 | 0 2 0 0 0 0 0 0 0 0 0
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--- H2O | 1 2 0 0 0 0 0 0 0 0 0
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--- NaCl | 0 0 0 0 1 1 0 0 0 0 0
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--- Cl- | 0 0 0 0 0 1 -1 0 1 0 0
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--- O2 | 2 0 0 0 0 0 0 0 0 0 0
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--- OH- | 1 1 0 0 0 0 -1 0 1 0 0
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--- NaCl(S) ( 5) remains as component 0
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--- N2 ( 4) remains as component 1
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--- H2O(L) ( 2) remains as component 2
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--- O2 ( 0) replaces H+ ( 0) as component 3
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--- H+ ( 0) replaces Na+ ( 0) as component 4
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--- Na+ ( 0) replaces OH ( 0) as component 5
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--- CO2 ( 0) remains as component 6
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--- Total number of components found = 7 (ne = 11)
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--- Components: 0 1 2 3 4 5 6
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--- Components Moles: 5 4 2 0 0 0 0
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--- NonComponent| Moles | NaCl(S) N2 H2O(L) O2 H+ Na+ CO2
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--- 7 H2 | 0| -0.00 -0.00 -1.00 0.50 -0.00 0.00 0.00
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--- 8 H2O | 0| -0.00 -0.00 -1.00 0.00 -0.00 0.00 0.00
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--- 9 NaCl | 0| -1.00 -0.00 0.00 0.00 -0.00 0.00 0.00
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--- 10 Cl- | 0| -1.00 -0.00 0.00 0.00 -0.00 1.00 0.00
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--- 11 OH | 0| -0.00 -0.00 -0.50 -0.25 -0.00 0.00 0.00
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--- 12 OH- | 0| -0.00 -0.00 -1.00 0.00 1.00 0.00 0.00
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-----------------------------------------------------------------------------
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--- Subroutine vcs_deltag called for all noncomponents
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--- Species Status decision is reavaluated: All species are minor except for:
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--- Major Species : NaCl(S)
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--- Major Species : N2
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--- Major Species : H2O(L)
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--- Zeroed Species in an active MS phase (tmp): O2
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--- Zeroed Species in an active MS phase (tmp): H+
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--- Zeroed Species in an active MS phase (tmp): Na+
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--- CO2 can not be nonzero because needed element C is zero
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--- Zeroed Species in an active MS phase (Stoich Constraint): CO2
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--- Zeroed Species in an active MS phase (tmp): H2
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--- Zeroed Species in an active MS phase (tmp): H2O
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--- Zeroed Species in an active MS phase (tmp): NaCl
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--- Zeroed Species in an active MS phase (tmp): Cl-
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--- OH is prevented from popping into existance because a needed component to be consumed, O2, has a zero mole number
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--- Zeroed Species in an active MS phase (Stoich Constraint): OH
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--- Zeroed Species in an active MS phase (tmp): OH-
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---
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--- Element Abundance check passed
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==============================================================================================================
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Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species)
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--- vcs_popPhaseID() called
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--- Phase Status F_e MoleNum
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--------------------------------------------------------------------------
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--- NaCl_electrolyte 2 NA 2.000e+00
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--- air 2 NA 4.000e+00
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--- NaCl(S) 2 NA 5.000e+00
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---------------------------------------------------------------------
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----------------------------------------------------------------------------------
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--- Subroutine vcs_RxnStepSizes called - Details:
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----------------------------------------------------------------------------------
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--- Species KMoles Rxn_Adjustment DeltaG | Comment
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--- H2 0.0000E+00 1.1000E-24 -3.8996E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -3.900E+02
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--- H2O 0.0000E+00 1.1000E-24 -3.2029E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -3.203E+02
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--- NaCl 0.0000E+00 1.1000E-24 -2.5004E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -2.500E+02
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--- Cl- 0.0000E+00 1.1000E-24 -6.4175E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -6.418E+02
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--- OH 0.0000E+00 0.0000E+00 0.0000E+00 | MultSpec (Stoich Zeroed in MS): still dead DG = 0.000E+00
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--- OH- 0.0000E+00 1.1000E-24 -6.0585E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -6.058E+02
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----------------------------------------------------------------------------------
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--- Main Loop Treatment of each non-component species - Full Calculation:
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--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
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--- Zeroed species changed to minor: H2
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--- H2 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-3.8996E+02
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--- Zeroed species changed to minor: H2O
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--- H2O 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-3.2029E+02
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--- Zeroed species changed to minor: NaCl
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--- NaCl 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-2.5004E+02
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--- Zeroed species changed to minor: Cl-
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--- Cl- 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-6.4175E+02
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--- OH -8 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00
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--- Zeroed species changed to minor: OH-
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--- OH- 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-6.0585E+02
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--- NaCl(S) c 5.0000E+00 5.0000E+00-2.2000E-26 |
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--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
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--- H2O(L) c 2.0000E+00 2.0000E+00-3.3000E-26 |
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--- O2 c 0.0000E+00 5.5000E-27 5.5000E-27 |
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--- H+ c 0.0000E+00 1.1000E-26 1.1000E-26 |
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--- Na+ c 0.0000E+00 1.1000E-26 1.1000E-26 |
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--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
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--------------------------------------------------------------------------------
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--- Finished Main Loop
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--- Subroutine vcs_dfe called for all species using tentative solution
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--- Subroutine vcs_deltag called for all noncomponents
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--- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03
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--- Total tentative Dimensionless Gibbs Free Energy = -1.2121958436320E+03
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--- subroutine FORCE: Beginning Slope = -2.42868e-23
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--- subroutine FORCE: End Slope = -2.62695e-24
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--- subroutine FORCE produced no adjustments, s2 < 0
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-------------------------------------------------------------------------------------------------------
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--- Summary of the Update (all species):
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--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
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--- NaCl(S) 5.000000E+00 5.000000E+00 -1.745168E+02 -1.745168E+02
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--- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304522E+01
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--- H2O(L) 2.000000E+00 2.000000E+00 -1.237155E+02 -1.237155E+02
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--- O2 0.000000E+00 5.500000E-27 -3.484219E+02 -8.652501E+01
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--- H+ 0.000000E+00 1.100000E-26 -3.190385E+02 -5.644851E+01
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--- Na+ 0.000000E+00 1.100000E-26 -4.230144E+02 -1.604244E+02
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--- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082000E+02
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--- H2 0 0.000000E+00 1.100000E-26 -3.394654E+02 -7.687542E+01 -3.899609E+02 3.577582E+00
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--- H2O 0 0.000000E+00 1.100000E-26 -4.440100E+02 -1.814199E+02 -3.202944E+02 -5.770444E+01
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--- NaCl 0 0.000000E+00 1.100000E-26 -4.245582E+02 -1.619682E+02 -2.500414E+02 1.254862E+01
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--- Cl- 0 0.000000E+00 1.100000E-26 -3.932526E+02 -1.306626E+02 -6.417502E+02 -1.165702E+02
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--- OH -8 0.000000E+00 0.000000E+00 -4.152353E+02 -4.152353E+02 0.000000E+00 -3.317462E+02
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--- OH- 0 0.000000E+00 1.100000E-26 -4.105220E+02 -1.479320E+02 -6.058450E+02 -8.066500E+01
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--- Norms of Delta G(): 4.274089E+02 1.492487E+02
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--- Phase_Name KMoles(after update)
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--- --------------------------------------------------
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--- NaCl_electrolyte = 2.0000000E+00
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--- air = 4.0000000E+00
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--- NaCl(S) = 5.0000000E+00
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-------------------------------------------------------------------------------------------------------
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--- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03
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--- Total New Dimensionless Gibbs Free Energy = -1.2121958436320E+03
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--- Increment counter increased, step is accepted: 1
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--- Normal element abundance check - passed
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--- Get a new basis because H2 is better than comp O2 and share nonzero stoic: 0.5
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-----------------------------------------------------------------------------
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--- Subroutine BASOPT called to reevaluate the components
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--- Formula Matrix used in BASOPT calculation
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--- Active | 1 1 1 1 1 1 1 1 0 1 1
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--- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca
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--- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- N2 | 0 0 0 2 0 0 0 0 0 0 0
|
|
--- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0
|
|
--- O2 | 2 0 0 0 0 0 0 0 0 0 0
|
|
--- H+ | 0 1 0 0 0 0 1 0 -1 0 0
|
|
--- Na+ | 0 0 0 0 1 0 1 0 -1 0 0
|
|
--- CO2 | 2 0 1 0 0 0 0 0 0 0 0
|
|
--- H2 | 0 2 0 0 0 0 0 0 0 0 0
|
|
--- H2O | 1 2 0 0 0 0 0 0 0 0 0
|
|
--- NaCl | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- Cl- | 0 0 0 0 0 1 -1 0 1 0 0
|
|
--- OH | 1 1 0 0 0 0 0 0 0 0 0
|
|
--- OH- | 1 1 0 0 0 0 -1 0 1 0 0
|
|
|
|
--- NaCl(S) ( 5) remains as component 0
|
|
--- N2 ( 4) remains as component 1
|
|
--- H2O(L) ( 2) remains as component 2
|
|
--- OH- ( 1.1e-26) replaces O2 ( 5.5e-27) as component 3
|
|
--- Na+ ( 1.1e-26) replaces H+ ( 1.1e-26) as component 4
|
|
--- H2 ( 1.1e-26) replaces H+ ( 1.1e-26) as component 5
|
|
--- CO2 ( 0) remains as component 6
|
|
--- Total number of components found = 7 (ne = 11)
|
|
--- Components: 0 1 2 3 4 5 6
|
|
--- Components Moles: 5 4 2 1.1e-26 1.1e-26 1.1e-26 0
|
|
--- NonComponent| Moles | NaCl(S) N2 H2O(L) OH- Na+ H2 CO2
|
|
--- 7 H+ | 1.1e-26| -0.00 -0.00 -1.00 1.00 0.00 0.00 -0.00
|
|
--- 8 H2O | 1.1e-26| -0.00 -0.00 -1.00 0.00 0.00 0.00 -0.00
|
|
--- 9 NaCl | 1.1e-26| -1.00 -0.00 0.00 0.00 0.00 0.00 -0.00
|
|
--- 10 Cl- | 1.1e-26| -1.00 -0.00 0.00 0.00 1.00 0.00 -0.00
|
|
--- 11 OH | 0| -0.00 -0.00 -1.00 0.00 0.00 0.50 -0.00
|
|
--- 12 O2 | 5.5e-27| -0.00 -0.00 -2.00 0.00 0.00 2.00 -0.00
|
|
-----------------------------------------------------------------------------
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Species Status decision is reavaluated: All species are minor except for:
|
|
--- Major Species : NaCl(S)
|
|
--- Major Species : N2
|
|
--- Major Species : H2O(L)
|
|
--- Major Species : OH-
|
|
--- Major Species : Na+
|
|
--- Major Species : H2
|
|
--- CO2 can not be nonzero because needed element C is zero
|
|
--- Zeroed Species in an active MS phase (Stoich Constraint): CO2
|
|
--- Major Species : H+
|
|
--- Major Species : Cl-
|
|
--- Zeroed Species in an active MS phase (tmp): OH
|
|
--- Major Species : O2
|
|
---
|
|
--- Element Abundance check passed
|
|
|
|
==============================================================================================================
|
|
Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.000e+00
|
|
--- air 2 NA 4.000e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.1000E-26 4.4366E-25 -8.0665E+01 | Normal calc: diag adjusted from 1.81818e+26 to 1.81818e+26 due to act coeff
|
|
--- H2O 1.1000E-26 6.3475E-25 -5.7704E+01 | Normal Calc
|
|
--- NaCl 1.1000E-26 0.0000E+00 1.2549E+01 | Skipped: IC = 0 and DG >0: 1.255E+01
|
|
--- Cl- 1.1000E-26 6.4114E-25 -1.1657E+02 | Normal calc: diag adjusted from 1.81818e+26 to 1.81818e+26 due to act coeff
|
|
--- OH 0.0000E+00 1.1000E-24 -3.2996E+02 | MultSpec (Tmp Zeroed in MS): small species born again DG = -3.300E+02
|
|
--- O2 5.5000E-27 -5.5000E-27 7.1552E+00 | Delta damped from -1.31178e-26 to -5.5e-27 due to component 5 ( H2) going neg
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.1000E-26 4.5466E-25 4.4366E-25 | Normal Major Calc
|
|
--- H2O 0 1.1000E-26 4.0000E-04 4.0000E-04 | minor species alternative calc
|
|
--- NaCl 0 1.1000E-26 3.9048E-32-1.1000E-26 | minor species alternative calc
|
|
--- Cl- 1 1.1000E-26 6.5214E-25 6.4114E-25 | Normal Major Calc
|
|
--- Zeroed species changed to minor: OH
|
|
--- OH 0 0.0000E+00 1.1000E-26 1.1000E-26 | Born:IC=-1 to IC=1:DG=-3.2996E+02
|
|
--- O2 1 5.5000E-27 5.5000E-28-4.9500E-27 | initial nonpos kmoles= 0.000E+00
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-6.3014E-25 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 2.0000E+00 1.9996E+00-4.0000E-04 |
|
|
--- OH- c 1.1000E-26 4.5466E-25 4.4366E-25 |
|
|
--- Na+ c 1.1000E-26 6.5214E-25 6.4114E-25 |
|
|
--- H2 c 1.1000E-26 6.6000E-27-4.4000E-27 |
|
|
--- 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 = -1.2121958436320E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2121985462840E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.0230818
|
|
--- subroutine FORCE: End Slope = -0.00230267
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 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 4.546584E-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 4.546584E-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 6.521374E-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 6.018541E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.9996000E+00
|
|
--- air = 4.0004000E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2121958436320E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03
|
|
--- Increment counter increased, step is accepted: 2
|
|
--- Normal element abundance check - passed
|
|
--- Get a new basis because OH is better than comp H2 and share nonzero stoic: 0.5
|
|
-----------------------------------------------------------------------------
|
|
--- Subroutine BASOPT called to reevaluate the components
|
|
|
|
--- Formula Matrix used in BASOPT calculation
|
|
--- Active | 1 1 1 1 1 1 1 1 0 1 1
|
|
--- Species | O H C N Na Cl cn_NaCl_ Fe E Si Ca
|
|
--- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- N2 | 0 0 0 2 0 0 0 0 0 0 0
|
|
--- H2O(L) | 1 2 0 0 0 0 0 0 -0 0 0
|
|
--- OH- | 1 1 0 0 0 0 -1 0 1 0 0
|
|
--- Na+ | 0 0 0 0 1 0 1 0 -1 0 0
|
|
--- H2 | 0 2 0 0 0 0 0 0 0 0 0
|
|
--- CO2 | 2 0 1 0 0 0 0 0 0 0 0
|
|
--- H+ | 0 1 0 0 0 0 1 0 -1 0 0
|
|
--- H2O | 1 2 0 0 0 0 0 0 0 0 0
|
|
--- NaCl | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- Cl- | 0 0 0 0 0 1 -1 0 1 0 0
|
|
--- OH | 1 1 0 0 0 0 0 0 0 0 0
|
|
--- O2 | 2 0 0 0 0 0 0 0 0 0 0
|
|
|
|
--- NaCl(S) ( 5) remains as component 0
|
|
--- N2 ( 4) remains as component 1
|
|
--- H2O(L) ( 2) remains as component 2
|
|
--- Na+ ( 6.5e-25) replaces OH- ( 4.5e-25) as component 3
|
|
--- OH- ( 4.5e-25) remains as component 4
|
|
--- OH ( 1.1e-26) replaces H2 ( 6.6e-27) as component 5
|
|
--- CO2 ( 0) remains as component 6
|
|
--- Total number of components found = 7 (ne = 11)
|
|
--- Components: 0 1 2 3 4 5 6
|
|
--- Components Moles: 5 4 2 6.52e-25 4.55e-25 1.1e-26 0
|
|
--- NonComponent| Moles | NaCl(S) N2 H2O(L) Na+ OH- OH CO2
|
|
--- 7 H+ | 4.55e-25| -0.00 -0.00 -1.00 0.00 1.00 -0.00 0.00
|
|
--- 8 H2O | 0.0004| -0.00 -0.00 -1.00 0.00 0.00 -0.00 0.00
|
|
--- 9 NaCl | 3.9e-32| -1.00 -0.00 0.00 0.00 0.00 -0.00 0.00
|
|
--- 10 Cl- | 6.52e-25| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00
|
|
--- 11 H2 | 6.6e-27| -0.00 -0.00 -2.00 0.00 0.00 2.00 0.00
|
|
--- 12 O2 | 5.5e-28| -0.00 -0.00 2.00 0.00 0.00 -4.00 0.00
|
|
-----------------------------------------------------------------------------
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Species Status decision is reavaluated: All species are minor except for:
|
|
--- Major Species : NaCl(S)
|
|
--- Major Species : N2
|
|
--- Major Species : H2O(L)
|
|
--- Major Species : Na+
|
|
--- Major Species : OH-
|
|
--- Major Species : OH
|
|
--- CO2 can not be nonzero because needed element C is zero
|
|
--- Zeroed Species in an active MS phase (Stoich Constraint): CO2
|
|
--- Major Species : H+
|
|
--- Major Species : Cl-
|
|
--- Major Species : H2
|
|
--- Major Species : O2
|
|
---
|
|
--- Element Abundance check passed
|
|
|
|
==============================================================================================================
|
|
Iteration = 2, Iterations since last evaluation of optimal basis = 0 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.000e+00
|
|
--- air 2 NA 4.000e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- 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 4.39891e+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 3.5348E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- 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 3.5348E-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+00-3.5348E-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 3.5348E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2121985462840E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2122820993609E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.227965
|
|
--- subroutine FORCE: End Slope = -0.0459899
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 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+ 6.521374E-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 4.546584E-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 6.521374E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.9600000E+00
|
|
--- air = 4.0400000E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2121985462840E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2122820993609E+03
|
|
--- Increment counter increased, step is accepted: 3
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Noncomponent turned from minor to major: H2O
|
|
--- Noncomponent turned from major to minor: O2
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 3, Iterations since last evaluation of optimal basis = 1 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.960e+00
|
|
--- air 2 NA 4.040e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 5.5556e+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 5.8078E-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
|
|
--- H2 1 2.6914E-25 1.1371E-23 1.1102E-23 | 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+00-1.8062E-21 |
|
|
--- 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 5.8078E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2122820993609E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123163220058E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.0544898
|
|
--- subroutine FORCE: End Slope = -0.0186179
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 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+ 3.599971E-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 1.710003E-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 3.599971E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.9130811E+00
|
|
--- air = 4.0869189E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2122820993609E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123163220058E+03
|
|
--- Increment counter increased, step is accepted: 4
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.913e+00
|
|
--- air 2 NA 4.087e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 1.08568e+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 5.8078E-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 8.6973E-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 8.6973E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123163220058E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123241206488E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.0139835
|
|
--- subroutine FORCE: End Slope = -0.00229237
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 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+ 1.842164E-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 5.807756E-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 1.842164E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8778413E+00
|
|
--- air = 4.1221587E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123163220058E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123241206488E+03
|
|
--- Increment counter increased, step is accepted: 5
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 5, Iterations since last evaluation of optimal basis = 3 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.878e+00
|
|
--- air 2 NA 4.122e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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- 8.6973E-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 4.5891E-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 8.6973E-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 8.6973E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123241206488E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243929345E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.00053271
|
|
--- subroutine FORCE: End Slope = -1.76017e-05
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 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+ 8.697260E-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 1.766365E-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 8.697260E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8696521E+00
|
|
--- air = 4.1303479E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123241206488E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243929345E+03
|
|
--- Increment counter increased, step is accepted: 6
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 6, Iterations since last evaluation of optimal basis = 4 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.870e+00
|
|
--- air 2 NA 4.130e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- 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 4.19663e+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 1.4537E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- 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 1.4537E-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+00-1.4537E-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 1.4537E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243929345E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -6.21815e-07
|
|
--- subroutine FORCE: End Slope = -7.10774e-10
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 3.769301E-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 4.765725E-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 3.769301E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693628E+00
|
|
--- air = 4.1306372E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243929345E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- Increment counter increased, step is accepted: 7
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- 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 1.77216e+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 5.2029E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- 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 5.2029E-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+00-5.2029E-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 5.2029E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.18696e-12
|
|
--- subroutine FORCE: End Slope = -3.33952e-13
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.491344E-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 1.128567E-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 1.491344E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693625E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- Increment counter increased, step is accepted: 8
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 1.6756E-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 3.8192E-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 1.6756E-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+00-1.6756E-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 1.6756E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 5.352045E-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 2.315378E-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 5.352045E-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
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693625E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- Increment counter increased, step is accepted: 9
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 9, Iterations since last evaluation of optimal basis = 7 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- 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 4.93739e+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 1.15668e+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 5.9274E-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
|
|
--- H2 1 3.2818E-16 7.0109E-15 6.6827E-15 | Normal Major Calc
|
|
--- 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+00-6.8589E-14 |
|
|
--- Na+ c 1.7291E-13 4.9852E-12 4.8123E-12 |
|
|
--- 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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932459E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.729085E-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 4.050722E-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 1.729085E-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 5.581944E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693625E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243932459E+03
|
|
--- Increment counter increased, step is accepted: 10
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 10, Iterations since last evaluation of optimal basis = 8 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 4.01184e+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 5.9274E-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 1.2698E-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 1.2698E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243932459E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932513E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 4.985249E-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 5.927399E-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 4.985249E-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(): 5.581944E+01 4.924754E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693625E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243932459E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243932513E+03
|
|
--- Increment counter increased, step is accepted: 11
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 11, Iterations since last evaluation of optimal basis = 9 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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- 1.2698E-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 6.7070E-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 1.2698E-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 8.2881E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243932513E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243933538E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.269762E-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 7.083047E-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 1.269762E-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 4.312480E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693625E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 5.0000000E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243932513E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243933538E+03
|
|
--- Increment counter increased, step is accepted: 12
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 12, Iterations since last evaluation of optimal basis = 10 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 5.1196E-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 6.7070E-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 5.4019E-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+00-5.1196E-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 5.4019E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243933538E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243949950E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 2.823125E-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 6.706956E-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 2.823125E-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(): 4.312480E+01 3.751118E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693626E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 4.9999999E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243933538E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243949950E+03
|
|
--- Increment counter increased, step is accepted: 13
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 13, Iterations since last evaluation of optimal basis = 11 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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- 5.4019E-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 4.8433E-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 5.4019E-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 5.4019E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123243949950E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 5.401906E-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 4.843273E-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 2.420729E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693642E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 4.9999991E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243949950E+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
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 14, Iterations since last evaluation of optimal basis = 12 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 9.1267E-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 8.7469E-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 8.7469E-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 = -1.2123244166934E+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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 8.746936E-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 2.540482E-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(): 2.420729E+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 = -1.2123244166934E+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
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 15, Iterations since last evaluation of optimal basis = 13 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.869e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 2.9071E-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 9.1267E-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
|
|
--- H2 1 1.9760E-09 1.1366E-08 9.3897E-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 4.9999E+00-1.1662E-04 |
|
|
--- 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 9.1267E-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 = -1.2123246474334E+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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.175385E-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 9.126655E-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 1.573459E+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 = -1.2123246474334E+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
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 16, Iterations since last evaluation of optimal basis = 14 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.870e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 5.000e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- 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 9.40895e+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 9.8966E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- 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 9.8966E-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+00-9.8966E-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 9.8966E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123265633015E+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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.283725E-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 2.125636E-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(): 1.573459E+01 1.271584E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8716166E+00
|
|
--- air = 4.1306196E+00
|
|
--- NaCl(S) = 4.9988820E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- 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
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.872e+00
|
|
--- air 2 NA 4.131e+00
|
|
--- NaCl(S) 2 NA 4.999e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 6.4794E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- 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 7.5974E-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+00-6.4794E-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 7.5974E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123386179426E+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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.118028E-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 3.248975E-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(): 1.271584E+01 3.182709E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8847103E+00
|
|
--- air = 4.1304846E+00
|
|
--- NaCl(S) = 4.9924026E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- 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
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 18, Iterations since last evaluation of optimal basis = 16 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.885e+00
|
|
--- air 2 NA 4.130e+00
|
|
--- NaCl(S) 2 NA 4.992e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- 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 -8.5620E-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- 7.5974E-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-01-8.5620E-04 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- 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 7.5974E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2123938326457E+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
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.992403E+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+ 7.597403E-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 3.909060E-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 = 1.9462078E+00
|
|
--- air = 4.1296286E+00
|
|
--- NaCl(S) = 4.9620819E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- 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
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 19, Iterations since last evaluation of optimal basis = 17 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 1.946e+00
|
|
--- air 2 NA 4.130e+00
|
|
--- NaCl(S) 2 NA 4.962e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 50.69 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 5.3811E-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 2.5173E-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 4.0885E-03 |
|
|
--- Na+ c 3.7918E-02 1.2018E-01 8.2257E-02 |
|
|
--- 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 = -1.2125582644873E+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
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.962082E+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+ 3.791810E-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 4.487459E-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 = 2.1148110E+00
|
|
--- air = 4.1255402E+00
|
|
--- NaCl(S) = 4.8798245E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- 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
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 20, Iterations since last evaluation of optimal basis = 18 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.115e+00
|
|
--- air 2 NA 4.126e+00
|
|
--- NaCl(S) 2 NA 4.880e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- 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 7.78386 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 14.7509 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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 4.5413E-09 2.8175E-09-1.7238E-09 | Normal Major Calc
|
|
--- H2O 1 1.2554E-01 1.1269E-01-1.2849E-02 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- Cl- 1 1.2018E-01 1.9729E-01 7.7112E-02 | Normal Major Calc
|
|
--- H2 1 2.2135E-07 2.0794E-07-1.3418E-08 | Normal Major Calc
|
|
--- O2 0 5.5000E-69 5.5000E-69 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.8798E+00 4.8027E+00-7.7112E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8745E+00 1.8873E+00 1.2849E-02 |
|
|
--- Na+ c 1.2018E-01 1.9729E-01 7.7112E-02 |
|
|
--- OH- c 4.5413E-09 2.8175E-09-1.7238E-09 |
|
|
--- OH c 4.4271E-07 4.1587E-07-2.6836E-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 = -1.2127905829823E+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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.201755E-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 4.541270E-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 = 2.2818828E+00
|
|
--- air = 4.1126915E+00
|
|
--- NaCl(S) = 4.8027130E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- 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
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 21, Iterations since last evaluation of optimal basis = 19 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.282e+00
|
|
--- air 2 NA 4.113e+00
|
|
--- NaCl(S) 2 NA 4.803e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 8.38457 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-09-9.8531E-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
|
|
--- O2 0 5.5000E-69 1.2764E-68 7.2636E-69 | minor species alternative calc
|
|
--- NaCl(S) c 4.8027E+00 4.7896E+00-1.3132E-02 |
|
|
--- 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-09-9.8531E-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 = -1.2128646676759E+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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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+ 1.972870E-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 2.817512E-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 = 4.0991669E+00
|
|
--- NaCl(S) = 4.7895809E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- 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
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 22, Iterations since last evaluation of optimal basis = 20 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.322e+00
|
|
--- air 2 NA 4.099e+00
|
|
--- NaCl(S) 2 NA 4.790e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 -2.6927E-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 2.6624E-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-07-2.6927E-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 2.6624E-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 = -1.2128673025658E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673450210E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.789581E+00 4.787922E+00 -1.745168E+02 -1.745168E+02
|
|
--- 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- 1.832198E-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 1.832198E-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 = -1.2128673025658E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673450210E+03
|
|
--- Increment counter increased, step is accepted: 23
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 23, Iterations since last evaluation of optimal basis = 21 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.098e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 -3.1864E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8588E-09 1.8434E-09-1.5428E-11 | Normal Major Calc
|
|
--- H2O 1 9.7514E-02 9.7220E-02-2.9462E-04 | Normal Major Calc
|
|
--- NaCl 0 4.0148E-32 4.0148E-32 0.0000E+00 | minor species not considered
|
|
--- Cl- 1 2.1208E-01 2.1226E-01 1.8647E-04 | Normal Major Calc
|
|
--- H2 1 1.8783E-07 1.8743E-07-4.0805E-10 | Normal Major Calc
|
|
--- 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 2.9462E-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-07-8.1609E-10 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673450210E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458660E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787922E+00 4.787736E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306931E+01 -2.306924E+01
|
|
--- H2O(L) 1.902485E+00 1.902780E+00 -1.240029E+02 -1.240032E+02
|
|
--- Na+ 2.120780E-01 2.122644E-01 -1.021409E+02 -1.021396E+02
|
|
--- 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 1.659939E-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
|
|
--- air = 4.0972204E+00
|
|
--- NaCl(S) = 4.7877356E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673450210E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458660E+03
|
|
--- Increment counter increased, step is accepted: 24
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 24, Iterations since last evaluation of optimal basis = 22 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8434E-09 -1.4308E-12 1.5524E-03 | Normal calc: diag adjusted from 1.08496e+09 to 1.08496e+09 due to act coeff
|
|
--- 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 -4.9603E-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:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8434E-09 1.8420E-09-1.4308E-12 | Normal Major Calc
|
|
--- 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-07-4.9603E-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-07-9.9206E-11 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458660E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458834E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787736E+00 4.787703E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306924E+01 -2.306923E+01
|
|
--- H2O(L) 1.902780E+00 1.902814E+00 -1.240032E+02 -1.240032E+02
|
|
--- Na+ 2.122644E-01 2.122973E-01 -1.021396E+02 -1.021394E+02
|
|
--- 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 1.552365E-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
|
|
--- air = 4.0971862E+00
|
|
--- NaCl(S) = 4.7877027E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458660E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458834E+03
|
|
--- Increment counter increased, step is accepted: 25
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 25, Iterations since last evaluation of optimal basis = 23 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 3.8161E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- 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 3.8161E-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+00-3.8161E-06 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- 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 |
|
|
--------------------------------------------------------------------------------
|
|
--- 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 = -1.2128673458834E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787703E+00 4.787699E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902814E+00 1.902820E+00 -1.240032E+02 -1.240032E+02
|
|
--- Na+ 2.122973E-01 2.123012E-01 -1.021394E+02 -1.021393E+02
|
|
--- 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 3.291136E-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
|
|
--- air = 4.0971801E+00
|
|
--- NaCl(S) = 4.7876988E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458834E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 26
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 26, Iterations since last evaluation of optimal basis = 24 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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
|
|
--- O2 8.9483E-69 0.0000E+00 1.6462E-04 | Skipped: IC = 0 and DG >0: 1.646E-04
|
|
----------------------------------------------------------------------------------
|
|
--- 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-02-7.0870E-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 7.0870E-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-07-2.0505E-12 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- 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):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787699E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902820E+00 1.902821E+00 -1.240032E+02 -1.240033E+02
|
|
--- Na+ 2.123012E-01 2.123018E-01 -1.021393E+02 -1.021393E+02
|
|
--- 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 3.297116E-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
|
|
--- air = 4.0971794E+00
|
|
--- NaCl(S) = 4.7876982E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 27
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 27, Iterations since last evaluation of optimal basis = 25 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 7.9072E-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 1.8369E-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 7.9072E-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+00-7.9072E-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 7.9072E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -2.71057e-13
|
|
--- subroutine FORCE: End Slope = -3.81355e-14
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Na+ 2.123018E-01 2.123019E-01 -1.021393E+02 -1.021393E+02
|
|
--- 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 6.825259E-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
|
|
--- air = 4.0971793E+00
|
|
--- NaCl(S) = 4.7876981E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 28
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 28, Iterations since last evaluation of optimal basis = 26 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 -2.4114E-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-09-6.2951E-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
|
|
--- O2 0 8.9483E-69 8.9483E-69 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-1.4118E-08 |
|
|
--- 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-09-6.2951E-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
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -5.6179e-15
|
|
--- subroutine FORCE: End Slope = -7.90393e-16
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02
|
|
--- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 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
|
|
--- air = 4.0971792E+00
|
|
--- NaCl(S) = 4.7876981E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 29
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 29, Iterations since last evaluation of optimal basis = 27 (all species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 1.6388E-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
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8416E-09 1.8416E-09-1.3026E-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 1.6388E-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+00-1.6388E-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 1.6388E-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 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.16436e-16
|
|
--- subroutine FORCE: End Slope = -1.63816e-17
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02
|
|
--- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 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
|
|
--- air = 4.0971792E+00
|
|
--- NaCl(S) = 4.7876981E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 30
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 30, Iterations since last evaluation of optimal basis = 28 (only major species)
|
|
--- vcs_popPhaseID() called
|
|
--- Phase Status F_e MoleNum
|
|
--------------------------------------------------------------------------
|
|
--- NaCl_electrolyte 2 NA 2.327e+00
|
|
--- air 2 NA 4.097e+00
|
|
--- NaCl(S) 2 NA 4.788e+00
|
|
---------------------------------------------------------------------
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- 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 -4.9979E-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-02-3.0443E-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 3.0443E-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-07-8.8079E-16 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -2.41323e-18
|
|
--- subroutine FORCE: End Slope = -3.39535e-19
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Na+ 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02
|
|
--- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 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 -4.997943E-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
|
|
--- air = 4.0971792E+00
|
|
--- NaCl(S) = 4.7876981E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 31
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
--- Equilibrium check for minor species: CONVERGENCE achieved
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
--- Equilibrium check for minor species: CONVERGENCE achieved
|
|
--- Check the Full Element Abundances: passed
|
|
--- Start rechecking deleted species in multispec phases
|
|
--- Subroutine vcs_dfe called for all species
|
|
|
|
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
VCS_TP REPORT
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
Temperature = 3e+02 Kelvin
|
|
Pressure = 1.0132e+05 Pa
|
|
total Volume = 100.41 m**3
|
|
|
|
|
|
--------------------------------------------------------------------------------
|
|
Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
|
|
--------------------------------------------------------------------------------
|
|
NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0
|
|
N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
|
|
H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0
|
|
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0
|
|
OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0
|
|
OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
|
|
CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
|
|
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum
|
|
H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum
|
|
H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
|
|
H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
|
|
NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum
|
|
O2 8.9465967E-69 2.1835990E-69 -1.8277E+02 KMolNum
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|ComponentID| 0 1 2 3 4 5 6 | |
|
|
| Components| NaCl(S) N2 H2O(L) Na+ OH- OH CO2 | |
|
|
NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 2.93e-09 |
|
|
8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 5.58e-10 |
|
|
9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 7.14e-10 |
|
|
10 Cl- | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -5.8e-10 |
|
|
11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 1.21e-09 |
|
|
12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 7.89e-08 |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
| ElementID | 0 1 2 3 4 5 6 7 8 9 10 | |
|
|
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
|
|
PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234929E+02 |
|
|
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434136E+02 |
|
|
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676818E+02 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03
|
|
|
|
Elemental Abundances (kmol): Actual Target Type ElActive
|
|
O 2.000000000000E+00 2.000000000000E+00 0 1
|
|
H 4.000000000000E+00 4.000000000000E+00 0 1
|
|
C 0.000000000000E+00 0.000000000000E+00 0 1
|
|
N 8.000000000000E+00 8.000000000000E+00 0 1
|
|
Na 5.000000000000E+00 5.000000000000E+00 0 1
|
|
Cl 5.000000000000E+00 5.000000000000E+00 0 1
|
|
cn 0.000000000000E+00 0.000000000000E+00 2 1
|
|
Fe 0.000000000000E+00 0.000000000000E+00 0 1
|
|
E 0.000000000000E+00 0.000000000000E+00 1 0
|
|
Si 0.000000000000E+00 0.000000000000E+00 0 1
|
|
Ca 0.000000000000E+00 0.000000000000E+00 0 1
|
|
|
|
|
|
---------------------------------------------------------------------------------------------
|
|
Chemical Potentials of the Species: (dimensionless)
|
|
(RT = 2.47896e+06 J/kmol)
|
|
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355336768E+02 |
|
|
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227691608E+01 |
|
|
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359559843E+02 |
|
|
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.168437494E+01 |
|
|
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.004226720E-07 |
|
|
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035680380E-05 |
|
|
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.000000000E+00 |
|
|
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.536587545E+01 |
|
|
H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.205047159E+01 |
|
|
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.111492072E-06 |
|
|
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.794452002E-08 |
|
|
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.980042319E-30 |
|
|
O2 8.9465967E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635179010E-66 |
|
|
-1.212867346E+03
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Counters: Iterations Time (seconds)
|
|
vcs_basopt: 3 NA
|
|
vcs_TP: 31 NA
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
|
|
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
|
vcs_basopt: 3 3 NA
|
|
vcs_TP: 1 31 NA
|
|
vcs_inest: 0 NA
|
|
vcs_TotalTime: NA
|
|
|
|
Results from vcs:
|
|
|
|
Temperature = 298.15 Kelvin
|
|
Pressure = 101325 Pa
|
|
|
|
-------------------------------------------------------------
|
|
Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol)
|
|
-------------------------------------------------------------
|
|
H2O(L) 1.903e+00 8.176e-01 -3.074e+08
|
|
Cl- 2.123e-01 9.122e-02 -1.794e+08
|
|
H+ 1.842e-09 7.913e-10 -3.762e+07
|
|
Na+ 2.123e-01 9.122e-02 -2.532e+08
|
|
OH- 1.842e-09 7.913e-10 -2.698e+08
|
|
O2 8.947e-69 2.184e-69 -4.531e+08
|
|
H2 1.874e-07 4.573e-08 -8.086e+07
|
|
CO2 0.000e+00 0.000e+00 -1.000e+300
|
|
H2O 9.718e-02 2.372e-02 -3.074e+08
|
|
NaCl 4.000e-32 9.762e-33 -4.326e+08
|
|
N2 4.000e+00 9.763e-01 -5.719e+07
|
|
OH 3.747e-07 9.146e-08 -2.670e+08
|
|
NaCl(S) 4.788e+00 1.000e+00 -4.326e+08
|
|
-------------------------------------------------------------
|
|
*************** NaCl_electrolyte *****************
|
|
Moles: 2.32742
|
|
|
|
NaCl_electrolyte:
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 1216.41 kg/m^3
|
|
mean mol. weight 20.0596 amu
|
|
potential 0 V
|
|
pH 6.59
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -1.35106e+07 -2.71e+08 J
|
|
internal energy -1.35107e+07 -2.71e+08 J
|
|
entropy 3304.6 6.629e+04 J/K
|
|
Gibbs function -1.44958e+07 -2.908e+08 J
|
|
heat capacity c_p 3053.16 6.125e+04 J/K
|
|
heat capacity c_v <not implemented>
|
|
|
|
X Molalities Chem.Pot. ChemPotSS ActCoeffMolal
|
|
(J/kmol) (J/kmol)
|
|
------------- ------------ ------------ ------------ ------------
|
|
H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
|
|
Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
|
|
H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
|
|
Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
|
|
OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
|
|
|
|
*************** air *****************
|
|
Moles: 4.09718
|
|
|
|
air:
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 1.13533 kg/m^3
|
|
mean mol. weight 27.7763 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -206497 -5.736e+06 J
|
|
internal energy -295744 -8.215e+06 J
|
|
entropy 6929.48 1.925e+05 J/K
|
|
Gibbs function -2.27252e+06 -6.312e+07 J
|
|
heat capacity c_p 1052.34 2.923e+04 J/K
|
|
heat capacity c_v 753.001 2.092e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
O2 2.1836e-69 2.51554e-69 -182.771
|
|
H2 4.57308e-08 3.31893e-09 -32.6177
|
|
CO2 0 0
|
|
H2O 0.0237184 0.0153834 -124.003
|
|
NaCl 9.76193e-33 2.05395e-32 -174.517
|
|
N2 0.976281 0.984617 -23.0692
|
|
OH 9.14616e-08 5.60016e-08 -107.694
|
|
|
|
*************** NaCl(S) *****************
|
|
Moles: 4.7877
|
|
|
|
NaCl(S):
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 2165 kg/m^3
|
|
mean mol. weight 58.4425 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -7.03462e+06 -4.111e+08 J
|
|
internal energy -7.03467e+06 -4.111e+08 J
|
|
entropy 1233.85 7.211e+04 J/K
|
|
Gibbs function -7.4025e+06 -4.326e+08 J
|
|
heat capacity c_p 864.119 5.05e+04 J/K
|
|
heat capacity c_v 864.119 5.05e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
NaCl(S) 1 1 -174.517
|
|
|
|
NUMBER OF SUCCESSES = 1
|
|
NUMBER OF FAILURES = 0
|