3558 lines
262 KiB
Text
3558 lines
262 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 Fe E Si Ca SI(I)
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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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--- MAJOR-MINOR decision is reavaluated: All species are minor except for:
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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_RxnStepSizes not called because allspecies are minors
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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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--- H2 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc
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--- H2O 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc
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--- NaCl 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc
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--- Cl- 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc
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--- OH -7 0.0000E+00 0.0000E+00 0.0000E+00 | Species stays zeroed: DG = 0.0000E+00
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--- OH- 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc
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--- NaCl(S) c 5.0000E+00 5.0000E+00-1.4452E-53 |
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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+00-2.1678E-53 |
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--- O2 c 0.0000E+00 3.6130E-54 3.6130E-54 |
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--- H+ c 0.0000E+00 7.2260E-54 7.2260E-54 |
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--- Na+ c 0.0000E+00 7.2260E-54 7.2260E-54 |
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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 = -1.59542e-50
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--- subroutine FORCE: End Slope = -5.11771e-51
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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 3.612987E-54 -3.484219E+02 -1.491150E+02
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--- H+ 0.000000E+00 7.225974E-54 -3.190385E+02 -1.190385E+02
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--- Na+ 0.000000E+00 7.225974E-54 -4.230144E+02 -2.230144E+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 7.225974E-54 -3.394654E+02 -1.394654E+02 -3.899609E+02 -9.030743E+01
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--- H2O 0 0.000000E+00 7.225974E-54 -4.440100E+02 -2.440100E+02 -3.202944E+02 -1.202944E+02
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--- NaCl 0 0.000000E+00 7.225974E-54 -4.245582E+02 -2.245582E+02 -2.500414E+02 -5.004139E+01
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--- Cl- 0 0.000000E+00 7.225974E-54 -3.932526E+02 -1.932526E+02 -6.417502E+02 -2.417502E+02
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--- OH -7 0.000000E+00 0.000000E+00 -4.152353E+02 -4.152353E+02 0.000000E+00 -3.160987E+02
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--- OH- 0 0.000000E+00 7.225974E-54 -4.105220E+02 -2.105220E+02 -6.058450E+02 -2.058450E+02
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--- Norms of Delta G(): 4.274089E+02 1.940207E+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
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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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--- O2 | 2 0 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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--- 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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--- OH | 1 1 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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--- OH- ( 7.2e-54) replaces O2 ( 3.6e-54) as component 3
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--- Cl- ( 7.2e-54) replaces H+ ( 7.2e-54) as component 4
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--- H2 ( 7.2e-54) replaces Na+ ( 7.2e-54) 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 7.23e-54 7.23e-54 7.23e-54 0
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--- NonComponent| Moles | NaCl(S) N2 H2O(L) OH- Cl- H2 CO2
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--- 7 Na+ | 7.23e-54| -1.00 -0.00 0.00 0.00 1.00 0.00 -0.00
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--- 8 H2O | 7.23e-54| -0.00 -0.00 -1.00 0.00 -0.00 0.00 -0.00
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--- 9 NaCl | 7.23e-54| -1.00 -0.00 0.00 0.00 -0.00 0.00 -0.00
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--- 10 H+ | 7.23e-54| -0.00 -0.00 -1.00 1.00 -0.00 0.00 -0.00
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--- 11 OH | 0| -0.00 -0.00 -1.00 0.00 -0.00 0.50 -0.00
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--- 12 O2 | 3.61e-54| -0.00 -0.00 -2.00 0.00 -0.00 2.00 -0.00
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-----------------------------------------------------------------------------
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--- Subroutine vcs_deltag called for all noncomponents
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--- MAJOR-MINOR decision is reavaluated: All species are minor except for:
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--- Major Species : Na+
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--- Major Species : H+
|
|
--- Major Species : O2
|
|
---
|
|
--- Element Abundance check passed
|
|
|
|
==============================================================================================================
|
|
Iteration = 1, Iterations since last evaluation of optimal basis = 0 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 7.2260E-54 8.7344E-52 -2.4175E+02 | Normal Calc
|
|
--- H2O 7.2260E-54 8.6924E-52 -1.2029E+02 | Normal Calc
|
|
--- NaCl 7.2260E-54 3.6160E-52 -5.0041E+01 | Normal Calc
|
|
--- H+ 7.2260E-54 7.4372E-52 -2.0585E+02 | Normal Calc
|
|
--- OH 0.0000E+00 1.1000E-24 -3.6125E+02 | MultSpec: small species born again DG = -3.613E+02
|
|
--- O2 3.6130E-54 2.1752E-52 -1.8061E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 7.2260E-54 8.8067E-52 8.7344E-52 | Normal Major Calc
|
|
--- H2O 0 7.2260E-54 4.0000E-04 4.0000E-04 | minor species alternative calc
|
|
--- NaCl 0 7.2260E-54 3.9048E-32 3.9048E-32 | minor species alternative calc
|
|
--- H+ 1 7.2260E-54 7.5094E-52 7.4372E-52 | Normal Major Calc
|
|
--- OH 0 0.0000E+00 7.2260E-54 7.2260E-54 | minor species alternative calc
|
|
--- O2 1 3.6130E-54 2.2113E-52 2.1752E-52 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-3.9048E-32 |
|
|
--- 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 7.2260E-54 7.5094E-52 7.4372E-52 |
|
|
--- Cl- c 7.2260E-54 8.8067E-52 8.7344E-52 |
|
|
--- H2 c 7.2260E-54 4.4588E-52 4.3865E-52 |
|
|
--- 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 = -0.0481178
|
|
--- 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- 7.225974E-54 7.509413E-52 -2.105220E+02 -2.058782E+02
|
|
--- Cl- 7.225974E-54 8.806664E-52 -1.932526E+02 -1.884494E+02
|
|
--- H2 7.225974E-54 4.458784E-52 -1.394654E+02 -1.353432E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02
|
|
--- Na+ 1 7.225974E-54 8.806664E-52 -2.230144E+02 -2.182112E+02 -2.417502E+02 -2.321438E+02
|
|
--- H2O 0 7.225974E-54 4.000000E-04 -2.440100E+02 -1.294722E+02 -1.202944E+02 -5.756680E+00
|
|
--- NaCl 0 7.225974E-54 3.904774E-32 -2.245582E+02 -1.745169E+02 -5.004139E+01 -9.999500E-05
|
|
--- H+ 1 7.225974E-54 7.509413E-52 -1.190385E+02 -1.143947E+02 -2.058450E+02 -1.965573E+02
|
|
--- OH 0 0.000000E+00 7.225974E-54 -4.152353E+02 -2.152354E+02 -3.612525E+02 -1.591914E+02
|
|
--- O2 1 3.612987E-54 2.211327E-52 -1.491150E+02 -1.450009E+02 -1.806149E+02 -1.682562E+02
|
|
--- Norms of Delta G(): 2.163775E+02 1.561040E+02
|
|
--- 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
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Noncomponent turned from minor to major: OH
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 2, Iterations since last evaluation of optimal basis = 1 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 8.8067E-52 1.0222E-49 -2.3214E+02 | Normal Calc
|
|
--- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc
|
|
--- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc
|
|
--- H+ 7.5094E-52 7.3802E-50 -1.9656E+02 | Normal Calc
|
|
--- OH 7.2260E-54 1.1457E-51 -1.5919E+02 | Normal Calc
|
|
--- O2 2.2113E-52 1.2470E-50 -1.6826E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 8.8067E-52 1.0310E-49 1.0222E-49 | Normal Major Calc
|
|
--- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered
|
|
--- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 7.5094E-52 7.4552E-50 7.3802E-50 | Normal Major Calc
|
|
--- OH 1 7.2260E-54 1.1529E-51 1.1457E-51 | Normal Major Calc
|
|
--- O2 1 2.2113E-52 1.2691E-50 1.2470E-50 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.0222E-49 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9996E+00 1.9996E+00-9.9887E-50 |
|
|
--- OH- c 7.5094E-52 7.4552E-50 7.3802E-50 |
|
|
--- Cl- c 8.8067E-52 1.0310E-49 1.0222E-49 |
|
|
--- H2 c 4.4588E-52 2.5958E-50 2.5512E-50 |
|
|
--- 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 = -1.2121985462840E+03
|
|
--- subroutine FORCE: Beginning Slope = -4.05166e-47
|
|
--- subroutine FORCE: End Slope = -3.87042e-47
|
|
--- 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 -2.304532E+01 -2.304532E+01
|
|
--- H2O(L) 1.999600E+00 1.999600E+00 -1.237155E+02 -1.237155E+02
|
|
--- OH- 7.509413E-52 7.455246E-50 -2.058782E+02 -2.012802E+02
|
|
--- Cl- 8.806664E-52 1.031013E-49 -1.884494E+02 -1.836866E+02
|
|
--- H2 4.458784E-52 2.595807E-50 -1.353432E+02 -1.312790E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02
|
|
--- Na+ 1 8.806664E-52 1.031013E-49 -2.182112E+02 -2.134484E+02 -2.321438E+02 -2.226183E+02
|
|
--- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.756680E+00 -5.756680E+00
|
|
--- NaCl 0 3.904774E-32 3.904774E-32 -1.745169E+02 -1.745169E+02 -9.999500E-05 -9.999500E-05
|
|
--- H+ 1 7.509413E-52 7.455246E-50 -1.143947E+02 -1.097967E+02 -1.965573E+02 -1.873615E+02
|
|
--- OH 1 7.225974E-54 1.152897E-51 -2.152354E+02 -2.101630E+02 -1.591914E+02 -1.520870E+02
|
|
--- O2 1 2.211327E-52 1.269081E-50 -1.450009E+02 -1.409510E+02 -1.682562E+02 -1.560780E+02
|
|
--- Norms of Delta G(): 1.561040E+02 1.484291E+02
|
|
--- 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 = -1.2121985462840E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03
|
|
--- Increment counter increased, step is accepted: 3
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 3, Iterations since last evaluation of optimal basis = 2 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.0310E-49 1.1476E-47 -2.2262E+02 | Normal Calc
|
|
--- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc
|
|
--- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc
|
|
--- H+ 7.4552E-50 6.9841E-48 -1.8736E+02 | Normal Calc
|
|
--- OH 1.1529E-51 1.7342E-49 -1.5209E+02 | Normal Calc
|
|
--- O2 1.2691E-50 6.7017E-49 -1.5608E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.0310E-49 1.1579E-47 1.1476E-47 | Normal Major Calc
|
|
--- H2O 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered
|
|
--- NaCl 0 3.9048E-32 3.9048E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 7.4552E-50 7.0587E-48 6.9841E-48 | Normal Major Calc
|
|
--- OH 1 1.1529E-51 1.7457E-49 1.7342E-49 | Normal Major Calc
|
|
--- O2 1 1.2691E-50 6.8286E-49 6.7017E-49 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.1476E-47 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9996E+00 1.9996E+00-8.4979E-48 |
|
|
--- OH- c 7.4552E-50 7.0587E-48 6.9841E-48 |
|
|
--- Cl- c 1.0310E-49 1.1579E-47 1.1476E-47 |
|
|
--- H2 c 2.5958E-50 1.4530E-48 1.4271E-48 |
|
|
--- 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 = -1.2121985462840E+03
|
|
--- subroutine FORCE: Beginning Slope = -3.99432e-45
|
|
--- subroutine FORCE: End Slope = -3.81311e-45
|
|
--- 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 -2.304532E+01 -2.304532E+01
|
|
--- H2O(L) 1.999600E+00 1.999600E+00 -1.237155E+02 -1.237155E+02
|
|
--- OH- 7.455246E-50 7.058681E-48 -2.012802E+02 -1.967297E+02
|
|
--- Cl- 1.031013E-49 1.157922E-47 -1.836866E+02 -1.789653E+02
|
|
--- H2 2.595807E-50 1.453013E-48 -1.312790E+02 -1.272541E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02
|
|
--- Na+ 1 1.031013E-49 1.157922E-47 -2.134484E+02 -2.087272E+02 -2.226183E+02 -2.131757E+02
|
|
--- H2O 0 4.000000E-04 4.000000E-04 -1.294722E+02 -1.294722E+02 -5.756680E+00 -5.756680E+00
|
|
--- NaCl 0 3.904774E-32 3.904774E-32 -1.745169E+02 -1.745169E+02 -9.999500E-05 -9.999500E-05
|
|
--- H+ 1 7.455246E-50 7.058681E-48 -1.097967E+02 -1.052462E+02 -1.873615E+02 -1.782605E+02
|
|
--- OH 1 1.152897E-51 1.745681E-49 -2.101630E+02 -2.051430E+02 -1.520870E+02 -1.450545E+02
|
|
--- O2 1 1.269081E-50 6.828645E-49 -1.409510E+02 -1.369656E+02 -1.560780E+02 -1.440427E+02
|
|
--- Norms of Delta G(): 1.484291E+02 1.408563E+02
|
|
--- 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 = -1.2121985462840E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2121985462840E+03
|
|
--- Increment counter increased, step is accepted: 4
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 4, Iterations since last evaluation of optimal basis = 3 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.1579E-47 1.2342E-45 -2.1318E+02 | Normal Calc
|
|
--- H2O 4.0000E-04 2.3029E-03 -5.7567E+00 | Normal Calc
|
|
--- NaCl 3.9048E-32 3.9046E-36 -9.9995E-05 | Normal Calc
|
|
--- H+ 7.0587E-48 6.2914E-46 -1.7826E+02 | Normal Calc
|
|
--- OH 1.7457E-49 2.4584E-47 -1.4505E+02 | Normal Calc
|
|
--- O2 6.8286E-49 3.4155E-47 -1.4404E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.1579E-47 1.2458E-45 1.2342E-45 | 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
|
|
--- H+ 1 7.0587E-48 6.3620E-46 6.2914E-46 | Normal Major Calc
|
|
--- OH 1 1.7457E-49 2.4758E-47 2.4584E-47 | Normal Major Calc
|
|
--- O2 1 6.8286E-49 3.4838E-47 3.4155E-47 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-3.9048E-36 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9996E+00 1.9600E+00-3.9600E-02 |
|
|
--- OH- c 7.0587E-48 6.3620E-46 6.2914E-46 |
|
|
--- Cl- c 1.1579E-47 1.2458E-45 1.2342E-45 |
|
|
--- H2 c 1.4530E-48 8.2055E-47 8.0602E-47 |
|
|
--- 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
|
|
--- OH- 7.058681E-48 6.362005E-46 -1.967297E+02 -1.922085E+02
|
|
--- Cl- 1.157922E-47 1.245783E-45 -1.789653E+02 -1.742670E+02
|
|
--- H2 1.453013E-48 8.205484E-47 -1.272541E+02 -1.232302E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02
|
|
--- Na+ 1 1.157922E-47 1.245783E-45 -2.087272E+02 -2.040289E+02 -2.131757E+02 -2.037791E+02
|
|
--- 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 -9.999500E-05 -9.850336E-03
|
|
--- H+ 1 7.058681E-48 6.362005E-46 -1.052462E+02 -1.007250E+02 -1.782605E+02 -1.692179E+02
|
|
--- OH 1 1.745681E-49 2.475807E-47 -2.051430E+02 -2.001982E+02 -1.450545E+02 -1.380978E+02
|
|
--- O2 1 6.828645E-49 3.483790E-47 -1.369656E+02 -1.330433E+02 -1.440427E+02 -1.320726E+02
|
|
--- Norms of Delta G(): 1.408563E+02 1.333393E+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: 5
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Noncomponent turned from minor to major: H2O
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 5, Iterations since last evaluation of optimal basis = 4 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.2458E-45 1.2693E-43 -2.0378E+02 | Normal Calc
|
|
--- H2O 4.0000E-02 4.6919E-02 -1.1614E+00 | Normal Calc
|
|
--- NaCl 3.9052E-32 3.8467E-34 -9.8503E-03 | Normal Calc
|
|
--- H+ 6.3620E-46 5.3828E-44 -1.6922E+02 | Normal Calc
|
|
--- OH 2.4758E-47 3.1792E-45 -1.3810E+02 | Normal Calc
|
|
--- O2 3.4838E-47 1.7052E-45 -1.3207E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.2458E-45 1.2818E-43 1.2693E-43 | 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
|
|
--- H+ 1 6.3620E-46 5.4464E-44 5.3828E-44 | Normal Major Calc
|
|
--- OH 1 2.4758E-47 3.2040E-45 3.1792E-45 | Normal Major Calc
|
|
--- O2 1 3.4838E-47 1.7401E-45 1.7052E-45 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.2693E-43 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9600E+00 1.9131E+00-4.6919E-02 |
|
|
--- OH- c 6.3620E-46 5.4464E-44 5.3828E-44 |
|
|
--- Cl- c 1.2458E-45 1.2818E-43 1.2693E-43 |
|
|
--- H2 c 8.2055E-47 5.0821E-45 5.0000E-45 |
|
|
--- 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
|
|
--- OH- 6.362005E-46 5.446447E-44 -1.922085E+02 -1.877344E+02
|
|
--- Cl- 1.245783E-45 1.281781E-43 -1.742670E+02 -1.696091E+02
|
|
--- H2 8.205484E-47 5.082092E-45 -1.232302E+02 -1.191156E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082215E+02
|
|
--- Na+ 1 1.245783E-45 1.281781E-43 -2.040289E+02 -1.993710E+02 -2.037791E+02 -1.944634E+02
|
|
--- 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
|
|
--- H+ 1 6.362005E-46 5.446447E-44 -1.007250E+02 -9.625096E+01 -1.692179E+02 -1.602699E+02
|
|
--- OH 1 2.475807E-47 3.203980E-45 -2.001982E+02 -1.953468E+02 -1.380978E+02 -1.311891E+02
|
|
--- O2 1 3.483790E-47 1.740051E-45 -1.330433E+02 -1.291439E+02 -1.320726E+02 -1.199441E+02
|
|
--- Norms of Delta G(): 1.333393E+02 1.258966E+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: 6
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 6, Iterations since last evaluation of optimal basis = 5 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.2818E-43 1.2463E-41 -1.9446E+02 | Normal Calc
|
|
--- H2O 8.6919E-02 3.5240E-02 -3.9681E-01 | Normal Calc
|
|
--- NaCl 3.9052E-32 8.3559E-34 -2.1397E-02 | Normal Calc
|
|
--- H+ 5.4464E-44 4.3645E-42 -1.6027E+02 | Normal Calc
|
|
--- OH 3.2040E-45 3.6310E-43 -1.3119E+02 | Normal Calc
|
|
--- O2 1.7401E-45 8.8079E-44 -1.1994E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.2818E-43 1.2591E-41 1.2463E-41 | 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
|
|
--- H+ 1 5.4464E-44 4.4190E-42 4.3645E-42 | Normal Major Calc
|
|
--- OH 1 3.2040E-45 3.6630E-43 3.6310E-43 | Normal Major Calc
|
|
--- O2 1 1.7401E-45 8.9819E-44 8.8079E-44 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.2463E-41 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9131E+00 1.8778E+00-3.5240E-02 |
|
|
--- OH- c 5.4464E-44 4.4190E-42 4.3645E-42 |
|
|
--- Cl- c 1.2818E-43 1.2591E-41 1.2463E-41 |
|
|
--- H2 c 5.0821E-45 3.6279E-43 3.5771E-43 |
|
|
--- 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
|
|
--- OH- 5.446447E-44 4.418972E-42 -1.877344E+02 -1.833197E+02
|
|
--- Cl- 1.281781E-43 1.259115E-41 -1.696091E+02 -1.650032E+02
|
|
--- H2 5.082092E-45 3.627901E-43 -1.191156E+02 -1.148561E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082215E+02 -5.082301E+02
|
|
--- Na+ 1 1.281781E-43 1.259115E-41 -1.993710E+02 -1.947651E+02 -1.944634E+02 -1.852515E+02
|
|
--- 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
|
|
--- H+ 1 5.446447E-44 4.418972E-42 -9.625096E+01 -9.183625E+01 -1.602699E+02 -1.514405E+02
|
|
--- OH 1 3.203980E-45 3.663027E-43 -1.953468E+02 -1.906163E+02 -1.311891E+02 -1.243288E+02
|
|
--- O2 1 1.740051E-45 8.981940E-44 -1.291439E+02 -1.252086E+02 -1.199441E+02 -1.074898E+02
|
|
--- Norms of Delta G(): 1.258966E+02 1.185074E+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: 7
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 7, Iterations since last evaluation of optimal basis = 6 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.2591E-41 1.1663E-39 -1.8525E+02 | Normal Calc
|
|
--- H2O 1.2216E-01 8.1892E-03 -6.5051E-02 | Normal Calc
|
|
--- NaCl 3.9052E-32 1.1709E-33 -2.9983E-02 | Normal Calc
|
|
--- H+ 4.4190E-42 3.3461E-40 -1.5144E+02 | Normal Calc
|
|
--- OH 3.6630E-43 3.6363E-41 -1.2433E+02 | Normal Calc
|
|
--- O2 8.9819E-44 4.8508E-42 -1.0749E+02 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.2591E-41 1.1789E-39 1.1663E-39 | Normal Major Calc
|
|
--- H2O 1 1.2216E-01 1.3035E-01 8.1892E-03 | Normal Major Calc
|
|
--- NaCl 0 3.9052E-32 3.9052E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 4.4190E-42 3.3902E-40 3.3461E-40 | Normal Major Calc
|
|
--- OH 1 3.6630E-43 3.6729E-41 3.6363E-41 | Normal Major Calc
|
|
--- O2 1 8.9819E-44 4.9406E-42 4.8508E-42 | Normal Major Calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.1663E-39 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8778E+00 1.8697E+00-8.1892E-03 |
|
|
--- OH- c 4.4190E-42 3.3902E-40 3.3461E-40 |
|
|
--- Cl- c 1.2591E-41 1.1789E-39 1.1663E-39 |
|
|
--- H2 c 3.6279E-43 2.8246E-41 2.7883E-41 |
|
|
--- 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 (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 -2.307531E+01 -2.307729E+01
|
|
--- H2O(L) 1.877841E+00 1.869652E+00 -1.237155E+02 -1.237155E+02
|
|
--- OH- 4.418972E-42 3.390246E-40 -1.833197E+02 -1.789752E+02
|
|
--- Cl- 1.259115E-41 1.178856E-39 -1.650032E+02 -1.604595E+02
|
|
--- H2 3.627901E-43 2.824601E-41 -1.148561E+02 -1.105032E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082301E+02 -5.082321E+02
|
|
--- Na+ 1 1.259115E-41 1.178856E-39 -1.947651E+02 -1.902214E+02 -1.852515E+02 -1.761642E+02
|
|
--- 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 3.905164E-32 -1.745468E+02 -1.745488E+02 -2.998264E-02 -3.196729E-02
|
|
--- H+ 1 4.418972E-42 3.390246E-40 -9.183625E+01 -8.749172E+01 -1.514405E+02 -1.427514E+02
|
|
--- OH 1 3.663027E-43 3.672948E-41 -1.906163E+02 -1.860104E+02 -1.243288E+02 -1.175465E+02
|
|
--- O2 1 8.981940E-44 4.940635E-42 -1.252086E+02 -1.212031E+02 -1.074898E+02 -9.477851E+01
|
|
--- Norms of Delta G(): 1.185074E+02 1.112144E+02
|
|
--- 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: 8
|
|
--- 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
|
|
--- Cl- | 0 0 0 0 0 1 -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
|
|
--- Na+ | 0 0 0 0 1 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
|
|
--- H+ | 0 1 0 0 0 0 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) ( 1.9) remains as component 2
|
|
--- Cl- ( 1.2e-39) replaces OH- ( 3.4e-40) as component 3
|
|
--- OH- ( 3.4e-40) remains as component 4
|
|
--- OH ( 3.7e-41) replaces H2 ( 2.8e-41) 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 1.87 1.18e-39 3.39e-40 3.67e-41 0
|
|
--- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2
|
|
--- 7 Na+ | 1.18e-39| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00
|
|
--- 8 H2O | 0.13| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00
|
|
--- 9 NaCl | 3.91e-32| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
|
|
--- 10 H+ | 3.39e-40| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00
|
|
--- 11 H2 | 2.82e-41| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00
|
|
--- 12 O2 | 4.94e-42| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00
|
|
-----------------------------------------------------------------------------
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- MAJOR-MINOR decision is reavaluated: All species are minor except for:
|
|
--- Major Species : Na+
|
|
--- Major Species : H2O
|
|
--- Major Species : H+
|
|
--- Major Species : H2
|
|
--- Major Species : O2
|
|
---
|
|
--- Element Abundance check passed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 8, Iterations since last evaluation of optimal basis = 0 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.1789E-39 1.0384E-37 -1.7616E+02 | Normal Calc
|
|
--- H2O 1.3035E-01 2.8930E-04 -2.1494E-03 | Normal Calc
|
|
--- NaCl 3.9052E-32 1.2484E-33 -3.1967E-02 | Normal Calc
|
|
--- H+ 3.3902E-40 2.4198E-38 -1.4275E+02 | Normal Calc
|
|
--- H2 2.8246E-41 1.6291E-39 -2.3509E+02 | Normal Calc
|
|
--- O2 4.9406E-42 -4.9406E-42 3.7541E+02 | Delta damped from -5.88394e-40 to -4.94064e-42 due to O2 going negative
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.1789E-39 1.0501E-37 1.0384E-37 | Normal Major Calc
|
|
--- H2O 1 1.3035E-01 1.3064E-01 2.8930E-04 | Normal Major Calc
|
|
--- NaCl 0 3.9052E-32 4.0320E-32 1.2685E-33 | minor species alternative calc
|
|
--- H+ 1 3.3902E-40 2.4537E-38 2.4198E-38 | Normal Major Calc
|
|
--- H2 1 2.8246E-41 1.6574E-39 1.6291E-39 | Normal Major Calc
|
|
--- O2 1 4.9406E-42 4.9406E-43-4.4466E-42 | initial nonpos kmoles= 0.000E+00
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.2686E-33 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8697E+00 1.8694E+00-2.8930E-04 |
|
|
--- Cl- c 1.1789E-39 1.0501E-37 1.0384E-37 |
|
|
--- OH- c 3.3902E-40 2.4537E-38 2.4198E-38 |
|
|
--- OH c 3.6729E-41 3.3127E-39 3.2760E-39 |
|
|
--- 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 = -7.10763e-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 -2.307729E+01 -2.307736E+01
|
|
--- H2O(L) 1.869652E+00 1.869363E+00 -1.237155E+02 -1.237155E+02
|
|
--- Cl- 1.178856E-39 1.050149E-37 -1.604595E+02 -1.559698E+02
|
|
--- OH- 3.390246E-40 2.453715E-38 -1.789752E+02 -1.746932E+02
|
|
--- OH 3.672948E-41 3.312737E-39 -1.860104E+02 -1.815085E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082322E+02
|
|
--- Na+ 1 1.178856E-39 1.050149E-37 -1.902214E+02 -1.857317E+02 -1.761642E+02 -1.671847E+02
|
|
--- H2O 1 1.303479E-01 1.306372E-01 -1.237177E+02 -1.237155E+02 -2.149391E-03 -2.456850E-06
|
|
--- NaCl 0 3.905164E-32 4.032019E-32 -1.745488E+02 -1.745169E+02 -3.196729E-02 -7.003970E-05
|
|
--- H+ 1 3.390246E-40 2.453715E-38 -8.749172E+01 -8.320969E+01 -1.427514E+02 -1.341874E+02
|
|
--- H2 1 2.824601E-41 1.657356E-39 -1.105032E+02 -1.064313E+02 -2.350930E+02 -2.220173E+02
|
|
--- O2 1 4.940635E-42 4.940635E-43 -1.212031E+02 -1.235058E+02 3.754075E+02 3.550973E+02
|
|
--- Norms of Delta G(): 2.031466E+02 1.920689E+02
|
|
--- 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: 9
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Noncomponent turned from major to minor: O2
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 9, Iterations since last evaluation of optimal basis = 1 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.0501E-37 8.7784E-36 -1.6718E+02 | Normal Calc
|
|
--- H2O 1.3064E-01 3.3144E-07 -2.4569E-06 | Normal Calc
|
|
--- NaCl 4.0320E-32 2.8240E-36 -7.0040E-05 | Normal Calc
|
|
--- H+ 2.4537E-38 1.6463E-36 -1.3419E+02 | Normal Calc
|
|
--- H2 1.6574E-39 1.2261E-37 -2.2202E+02 | Normal Calc
|
|
--- O2 4.9406E-43 0.0000E+00 3.5510E+02 | Skipped: IC = 0 and DG >0: 3.551E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.0501E-37 8.8835E-36 8.7784E-36 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01 3.3144E-07 | Normal Major Calc
|
|
--- NaCl 0 4.0320E-32 4.0320E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 2.4537E-38 1.6708E-36 1.6463E-36 | Normal Major Calc
|
|
--- H2 1 1.6574E-39 1.2426E-37 1.2261E-37 | Normal Major Calc
|
|
--- O2 0 4.9406E-43 4.9406E-43 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-8.7784E-36 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-3.3144E-07 |
|
|
--- Cl- c 1.0501E-37 8.8835E-36 8.7784E-36 |
|
|
--- OH- c 2.4537E-38 1.6708E-36 1.6463E-36 |
|
|
--- OH c 3.3127E-39 2.4852E-37 2.4521E-37 |
|
|
--- 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 = -8.14294e-13
|
|
--- subroutine FORCE: End Slope = -1.06446e-18
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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
|
|
--- Cl- 1.050149E-37 8.883461E-36 -1.559698E+02 -1.515320E+02
|
|
--- OH- 2.453715E-38 1.670825E-36 -1.746932E+02 -1.704723E+02
|
|
--- OH 3.312737E-39 2.485230E-37 -1.815085E+02 -1.771908E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.050149E-37 8.883461E-36 -1.857317E+02 -1.812938E+02 -1.671847E+02 -1.583090E+02
|
|
--- H2O 1 1.306372E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.456850E-06 -3.211653E-12
|
|
--- NaCl 0 4.032019E-32 4.032019E-32 -1.745169E+02 -1.745169E+02 -7.003970E-05 -7.011994E-05
|
|
--- H+ 1 2.453715E-38 1.670825E-36 -8.320969E+01 -7.898881E+01 -1.341874E+02 -1.257456E+02
|
|
--- H2 1 1.657356E-39 1.242625E-37 -1.064313E+02 -1.021141E+02 -2.220173E+02 -2.090646E+02
|
|
--- O2 0 4.940635E-43 4.940635E-43 -1.235058E+02 -1.235058E+02 3.550973E+02 3.378263E+02
|
|
--- Norms of Delta G(): 1.920689E+02 1.819836E+02
|
|
--- 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: 10
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 10, Iterations since last evaluation of optimal basis = 2 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 8.8835E-36 7.0317E-34 -1.5831E+02 | Normal Calc
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0320E-32 2.8272E-36 -7.0120E-05 | Normal Calc
|
|
--- H+ 1.6708E-36 1.0505E-34 -1.2575E+02 | Normal Calc
|
|
--- H2 1.2426E-37 8.6596E-36 -2.0906E+02 | Normal Calc
|
|
--- O2 4.9406E-43 0.0000E+00 3.3783E+02 | Skipped: IC = 0 and DG >0: 3.378E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 8.8835E-36 7.1205E-34 7.0317E-34 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged
|
|
--- NaCl 0 4.0320E-32 4.0320E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.6708E-36 1.0672E-34 1.0505E-34 | Normal Major Calc
|
|
--- H2 1 1.2426E-37 8.7838E-36 8.6596E-36 | Normal Major Calc
|
|
--- O2 0 4.9406E-43 4.9406E-43 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-7.0317E-34 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-1.2237E-34 |
|
|
--- Cl- c 8.8835E-36 7.1205E-34 7.0317E-34 |
|
|
--- OH- c 1.6708E-36 1.0672E-34 1.0505E-34 |
|
|
--- OH c 2.4852E-37 1.7568E-35 1.7319E-35 |
|
|
--- 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 = -1.26337e-31
|
|
--- subroutine FORCE: End Slope = -1.19188e-31
|
|
--- 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
|
|
--- Cl- 8.883461E-36 7.120495E-34 -1.515320E+02 -1.471480E+02
|
|
--- OH- 1.670825E-36 1.067202E-34 -1.704723E+02 -1.663154E+02
|
|
--- OH 2.485230E-37 1.756769E-35 -1.771908E+02 -1.729325E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 8.883461E-36 7.120495E-34 -1.812938E+02 -1.769099E+02 -1.583090E+02 -1.495411E+02
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032019E-32 4.032019E-32 -1.745169E+02 -1.745169E+02 -7.011994E-05 -7.011994E-05
|
|
--- H+ 1 1.670825E-36 1.067202E-34 -7.898881E+01 -7.483192E+01 -1.257456E+02 -1.174318E+02
|
|
--- H2 1 1.242625E-37 8.783847E-36 -1.021141E+02 -9.785580E+01 -2.090646E+02 -1.962897E+02
|
|
--- O2 0 4.940635E-43 4.940635E-43 -1.235058E+02 -1.235058E+02 3.378263E+02 3.207931E+02
|
|
--- Norms of Delta G(): 1.819836E+02 1.720420E+02
|
|
--- 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: 11
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 11, Iterations since last evaluation of optimal basis = 3 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 7.1205E-34 5.3240E-32 -1.4954E+02 | Normal Calc
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0320E-32 2.8272E-36 -7.0120E-05 | Normal Calc
|
|
--- H+ 1.0672E-34 6.2662E-33 -1.1743E+02 | Normal Calc
|
|
--- H2 8.7838E-36 5.7473E-34 -1.9629E+02 | Normal Calc
|
|
--- O2 4.9406E-43 0.0000E+00 3.2079E+02 | Skipped: IC = 0 and DG >0: 3.208E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 7.1205E-34 5.3952E-32 5.3240E-32 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01 0.0000E+00 | major species is converged
|
|
--- NaCl 0 4.0320E-32 4.0323E-32 2.8273E-36 | minor species alternative calc
|
|
--- H+ 1 1.0672E-34 6.3729E-33 6.2662E-33 | Normal Major Calc
|
|
--- H2 1 8.7838E-36 5.8351E-34 5.7473E-34 | Normal Major Calc
|
|
--- O2 0 4.9406E-43 4.9406E-53-4.9406E-43 | minor species alternative calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-5.3243E-32 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-7.4156E-33 |
|
|
--- Cl- c 7.1205E-34 5.3952E-32 5.3240E-32 |
|
|
--- OH- c 1.0672E-34 6.3729E-33 6.2662E-33 |
|
|
--- OH c 1.7568E-35 1.1670E-33 1.1495E-33 |
|
|
--- 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 = -8.81028e-30
|
|
--- subroutine FORCE: End Slope = -8.29098e-30
|
|
--- 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
|
|
--- Cl- 7.120495E-34 5.395240E-32 -1.471480E+02 -1.428203E+02
|
|
--- OH- 1.067202E-34 6.372895E-33 -1.663154E+02 -1.622258E+02
|
|
--- OH 1.756769E-35 1.167020E-33 -1.729325E+02 -1.687363E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 7.120495E-34 5.395240E-32 -1.769099E+02 -1.725822E+02 -1.495411E+02 -1.408857E+02
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032019E-32 4.032301E-32 -1.745169E+02 -1.745168E+02 -7.011994E-05 0.000000E+00
|
|
--- H+ 1 1.067202E-34 6.372895E-33 -7.483192E+01 -7.074232E+01 -1.174318E+02 -1.092526E+02
|
|
--- H2 1 8.783847E-36 5.835101E-34 -9.785580E+01 -9.365966E+01 -1.962897E+02 -1.837013E+02
|
|
--- O2 0 4.940635E-43 4.940632E-53 -1.235058E+02 -1.465316E+02 3.207931E+02 2.809827E+02
|
|
--- Norms of Delta G(): 1.720420E+02 1.551786E+02
|
|
--- 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: 12
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 12, Iterations since last evaluation of optimal basis = 4 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 5.3952E-32 3.8006E-30 -1.4089E+02 | Normal Calc
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 6.3729E-33 3.4813E-31 -1.0925E+02 | Normal Calc
|
|
--- H2 5.8351E-34 3.5731E-32 -1.8370E+02 | Normal Calc
|
|
--- O2 4.9406E-53 0.0000E+00 2.8098E+02 | Skipped: IC = 0 and DG >0: 2.810E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 5.3952E-32 3.8545E-30 3.8006E-30 | 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
|
|
--- H+ 1 6.3729E-33 3.5450E-31 3.4813E-31 | Normal Major Calc
|
|
--- H2 1 5.8351E-34 3.6314E-32 3.5731E-32 | Normal Major Calc
|
|
--- O2 0 4.9406E-53 4.9406E-53 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-3.8006E-30 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-4.1959E-31 |
|
|
--- Cl- c 5.3952E-32 3.8545E-30 3.8006E-30 |
|
|
--- OH- c 6.3729E-33 3.5450E-31 3.4813E-31 |
|
|
--- OH c 1.1670E-33 7.2628E-32 7.1461E-32 |
|
|
--- 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 = -5.80042e-28
|
|
--- subroutine FORCE: End Slope = -5.44353e-28
|
|
--- 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
|
|
--- Cl- 5.395240E-32 3.854513E-30 -1.428203E+02 -1.385514E+02
|
|
--- OH- 6.372895E-33 3.545006E-31 -1.622258E+02 -1.582071E+02
|
|
--- OH 1.167020E-33 7.262807E-32 -1.687363E+02 -1.646054E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 5.395240E-32 3.854513E-30 -1.725822E+02 -1.683133E+02 -1.408857E+02 -1.323479E+02
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 6.372895E-33 3.545006E-31 -7.074232E+01 -6.672366E+01 -1.092526E+02 -1.012153E+02
|
|
--- H2 1 5.835101E-34 3.631403E-32 -9.365966E+01 -8.952876E+01 -1.837013E+02 -1.713086E+02
|
|
--- O2 0 4.940632E-53 4.940632E-53 -1.465316E+02 -1.465316E+02 2.809827E+02 2.644591E+02
|
|
--- Norms of Delta G(): 1.551786E+02 1.455139E+02
|
|
--- 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: 13
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 13, Iterations since last evaluation of optimal basis = 5 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 3.8545E-30 2.5507E-28 -1.3235E+02 | Normal Calc
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 3.5450E-31 1.7940E-29 -1.0122E+02 | Normal Calc
|
|
--- H2 3.6314E-32 2.0736E-30 -1.7131E+02 | Normal Calc
|
|
--- O2 4.9406E-53 0.0000E+00 2.6446E+02 | Skipped: IC = 0 and DG >0: 2.645E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 3.8545E-30 2.5892E-28 2.5507E-28 | 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
|
|
--- H+ 1 3.5450E-31 1.8295E-29 1.7940E-29 | Normal Major Calc
|
|
--- H2 1 3.6314E-32 2.1099E-30 2.0736E-30 | Normal Major Calc
|
|
--- O2 0 4.9406E-53 4.9406E-53 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-2.5507E-28 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-2.2088E-29 |
|
|
--- Cl- c 3.8545E-30 2.5892E-28 2.5507E-28 |
|
|
--- OH- c 3.5450E-31 1.8295E-29 1.7940E-29 |
|
|
--- OH c 7.2628E-32 4.2199E-30 4.1473E-30 |
|
|
--- 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 = -3.59288e-26
|
|
--- subroutine FORCE: End Slope = -3.36158e-26
|
|
--- 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
|
|
--- Cl- 3.854513E-30 2.589229E-28 -1.385514E+02 -1.343441E+02
|
|
--- OH- 3.545006E-31 1.829494E-29 -1.582071E+02 -1.542635E+02
|
|
--- OH 7.262807E-32 4.219899E-30 -1.646054E+02 -1.605432E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 3.854513E-30 2.589229E-28 -1.683133E+02 -1.641060E+02 -1.323479E+02 -1.239333E+02
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 3.545006E-31 1.829494E-29 -6.672366E+01 -6.277999E+01 -1.012153E+02 -9.332796E+01
|
|
--- H2 1 3.631403E-32 2.109950E-30 -8.952876E+01 -8.546654E+01 -1.713086E+02 -1.591220E+02
|
|
--- O2 0 4.940632E-53 4.940632E-53 -1.465316E+02 -1.465316E+02 2.644591E+02 2.482102E+02
|
|
--- Norms of Delta G(): 1.455139E+02 1.360133E+02
|
|
--- 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: 14
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 14, Iterations since last evaluation of optimal basis = 6 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.5892E-28 1.6045E-26 -1.2393E+02 | Normal Calc
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 1.8295E-29 8.5371E-28 -9.3328E+01 | Normal Calc
|
|
--- H2 2.1099E-30 1.1191E-28 -1.5912E+02 | Normal Calc
|
|
--- O2 4.9406E-53 0.0000E+00 2.4821E+02 | Skipped: IC = 0 and DG >0: 2.482E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.5892E-28 1.6304E-26 1.6045E-26 | 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
|
|
--- H+ 1 1.8295E-29 8.7201E-28 8.5371E-28 | Normal Major Calc
|
|
--- H2 1 2.1099E-30 1.1402E-28 1.1191E-28 | Normal Major Calc
|
|
--- O2 0 4.9406E-53 4.9406E-53 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.6045E-26 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-1.0775E-27 |
|
|
--- Cl- c 2.5892E-28 1.6304E-26 1.6045E-26 |
|
|
--- OH- c 1.8295E-29 8.7201E-28 8.5371E-28 |
|
|
--- OH c 4.2199E-30 2.2805E-28 2.2383E-28 |
|
|
--- 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 = -2.08594e-24
|
|
--- subroutine FORCE: End Slope = -1.94507e-24
|
|
--- 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
|
|
--- Cl- 2.589229E-28 1.630351E-26 -1.343441E+02 -1.302015E+02
|
|
--- OH- 1.829494E-29 8.720097E-28 -1.542635E+02 -1.503993E+02
|
|
--- OH 4.219899E-30 2.280461E-28 -1.605432E+02 -1.565535E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 2.589229E-28 1.630351E-26 -1.641060E+02 -1.599634E+02 -1.239333E+02 -1.156481E+02
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 1.829494E-29 8.720097E-28 -6.277999E+01 -5.891581E+01 -9.332796E+01 -8.559960E+01
|
|
--- H2 1 2.109950E-30 1.140231E-28 -8.546654E+01 -8.147681E+01 -1.591220E+02 -1.471528E+02
|
|
--- O2 0 4.940632E-53 4.940632E-53 -1.465316E+02 -1.465316E+02 2.482102E+02 2.322513E+02
|
|
--- Norms of Delta G(): 1.360133E+02 1.266862E+02
|
|
--- 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: 15
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 15, Iterations since last evaluation of optimal basis = 7 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.6304E-26 9.4274E-25 -1.1565E+02 | Normal calc: diag adjusted from 1.22673e+26 to 1.22673e+26 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 8.7201E-28 3.7322E-26 -8.5600E+01 | Normal Calc
|
|
--- H2 1.1402E-28 5.5929E-27 -1.4715E+02 | Normal Calc
|
|
--- O2 4.9406E-53 0.0000E+00 2.3225E+02 | Skipped: IC = 0 and DG >0: 2.323E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.6304E-26 9.5904E-25 9.4274E-25 | 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 alternative calc
|
|
--- H+ 1 8.7201E-28 3.8194E-26 3.7322E-26 | Normal Major Calc
|
|
--- H2 1 1.1402E-28 5.7070E-27 5.5929E-27 | Normal Major Calc
|
|
--- O2 0 4.9406E-53 4.9406E-63-4.9406E-53 | minor species alternative calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-9.4274E-25 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-4.8508E-26 |
|
|
--- Cl- c 1.6304E-26 9.5904E-25 9.4274E-25 |
|
|
--- OH- c 8.7201E-28 3.8194E-26 3.7322E-26 |
|
|
--- OH c 2.2805E-28 1.1414E-26 1.1186E-26 |
|
|
--- 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 = -1.13043e-22
|
|
--- subroutine FORCE: End Slope = -1.05013e-22
|
|
--- 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
|
|
--- Cl- 1.630351E-26 9.590389E-25 -1.302015E+02 -1.261270E+02
|
|
--- OH- 8.720097E-28 3.819385E-26 -1.503993E+02 -1.466197E+02
|
|
--- OH 2.280461E-28 1.141392E-26 -1.565535E+02 -1.526404E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.630351E-26 9.590389E-25 -1.599634E+02 -1.558888E+02 -1.156481E+02 -1.074990E+02
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 8.720097E-28 3.819385E-26 -5.891581E+01 -5.513619E+01 -8.559960E+01 -7.804035E+01
|
|
--- H2 1 1.140231E-28 5.706959E-27 -8.147681E+01 -7.756377E+01 -1.471528E+02 -1.354136E+02
|
|
--- O2 0 4.940632E-53 4.940635E-63 -1.465316E+02 -1.695575E+02 2.322513E+02 1.935733E+02
|
|
--- Norms of Delta G(): 1.266862E+02 1.106449E+02
|
|
--- 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: 16
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 16, Iterations since last evaluation of optimal basis = 8 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 9.5904E-25 5.1548E-23 -1.0750E+02 | Normal calc: diag adjusted from 2.08542e+24 to 2.08542e+24 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 3.8194E-26 1.4903E-24 -7.8040E+01 | Normal calc: diag adjusted from 5.23644e+25 to 5.23644e+25 due to act coeff
|
|
--- H2 5.7070E-27 2.5760E-25 -1.3541E+02 | Normal Calc
|
|
--- O2 4.9406E-63 0.0000E+00 1.9357E+02 | Skipped: IC = 0 and DG >0: 1.936E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 9.5904E-25 5.2507E-23 5.1548E-23 | 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
|
|
--- H+ 1 3.8194E-26 1.5285E-24 1.4903E-24 | Normal Major Calc
|
|
--- H2 1 5.7070E-27 2.6331E-25 2.5760E-25 | Normal Major Calc
|
|
--- O2 0 4.9406E-63 4.9406E-63 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-5.1548E-23 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-2.0055E-24 |
|
|
--- Cl- c 9.5904E-25 5.2507E-23 5.1548E-23 |
|
|
--- OH- c 3.8194E-26 1.5285E-24 1.4903E-24 |
|
|
--- OH c 1.1414E-26 5.2661E-25 5.1520E-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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -5.69254e-21
|
|
--- subroutine FORCE: End Slope = -5.26591e-21
|
|
--- 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
|
|
--- Cl- 9.590389E-25 5.250692E-23 -1.261270E+02 -1.221242E+02
|
|
--- OH- 3.819385E-26 1.528525E-24 -1.466197E+02 -1.429303E+02
|
|
--- OH 1.141392E-26 5.266139E-25 -1.526404E+02 -1.488088E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 9.590389E-25 5.250692E-23 -1.558888E+02 -1.518861E+02 -1.074990E+02 -9.949349E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 3.819385E-26 1.528525E-24 -5.513619E+01 -5.144680E+01 -7.804035E+01 -7.066158E+01
|
|
--- H2 1 5.706959E-27 2.633070E-25 -7.756377E+01 -7.373213E+01 -1.354136E+02 -1.239187E+02
|
|
--- O2 0 4.940635E-63 4.940635E-63 -1.695575E+02 -1.695575E+02 1.935733E+02 1.782467E+02
|
|
--- Norms of Delta G(): 1.106449E+02 1.016692E+02
|
|
--- 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: 17
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 17, Iterations since last evaluation of optimal basis = 9 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 5.2507E-23 2.6120E-21 -9.9493E+01 | Normal calc: diag adjusted from 3.80902e+22 to 3.80902e+22 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 1.5285E-24 5.4004E-23 -7.0662E+01 | Normal calc: diag adjusted from 1.30845e+24 to 1.30845e+24 due to act coeff
|
|
--- H2 2.6331E-25 1.0876E-23 -1.2392E+02 | Normal Calc
|
|
--- O2 4.9406E-63 0.0000E+00 1.7825E+02 | Skipped: IC = 0 and DG >0: 1.782E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 5.2507E-23 2.6646E-21 2.6120E-21 | 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
|
|
--- H+ 1 1.5285E-24 5.5533E-23 5.4004E-23 | Normal Major Calc
|
|
--- H2 1 2.6331E-25 1.1140E-23 1.0876E-23 | Normal Major Calc
|
|
--- O2 0 4.9406E-63 4.9406E-63 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-2.6120E-21 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-7.5756E-23 |
|
|
--- Cl- c 5.2507E-23 2.6646E-21 2.6120E-21 |
|
|
--- OH- c 1.5285E-24 5.5533E-23 5.4004E-23 |
|
|
--- OH c 5.2661E-25 2.2279E-23 2.1752E-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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -2.65046e-19
|
|
--- subroutine FORCE: End Slope = -2.44021e-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) 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
|
|
--- Cl- 5.250692E-23 2.664555E-21 -1.221242E+02 -1.181974E+02
|
|
--- OH- 1.528525E-24 5.553250E-23 -1.429303E+02 -1.393376E+02
|
|
--- OH 5.266139E-25 2.227906E-23 -1.488088E+02 -1.450639E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 5.250692E-23 2.664555E-21 -1.518861E+02 -1.479592E+02 -9.949349E+01 -9.163980E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 1.528525E-24 5.553250E-23 -5.144680E+01 -4.785414E+01 -7.066158E+01 -6.347625E+01
|
|
--- H2 1 2.633070E-25 1.113953E-23 -7.373213E+01 -6.998720E+01 -1.239187E+02 -1.126839E+02
|
|
--- O2 0 4.940635E-63 4.940635E-63 -1.695575E+02 -1.695575E+02 1.782467E+02 1.632670E+02
|
|
--- Norms of Delta G(): 1.016692E+02 9.289857E+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: 18
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 18, Iterations since last evaluation of optimal basis = 10 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.6646E-21 1.2209E-19 -9.1640E+01 | Normal calc: diag adjusted from 7.50594e+20 to 7.50594e+20 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 5.5533E-23 1.7625E-21 -6.3476E+01 | Normal calc: diag adjusted from 3.60149e+22 to 3.60149e+22 due to act coeff
|
|
--- H2 1.1140E-23 4.1842E-22 -1.1268E+02 | Normal Calc
|
|
--- O2 4.9406E-63 0.0000E+00 1.6327E+02 | Skipped: IC = 0 and DG >0: 1.633E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.6646E-21 1.2475E-19 1.2209E-19 | 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
|
|
--- H+ 1 5.5533E-23 1.8180E-21 1.7625E-21 | Normal Major Calc
|
|
--- H2 1 1.1140E-23 4.2955E-22 4.1842E-22 | Normal Major Calc
|
|
--- O2 0 4.9406E-63 4.9406E-63 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.2209E-19 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-2.5993E-21 |
|
|
--- Cl- c 2.6646E-21 1.2475E-19 1.2209E-19 |
|
|
--- OH- c 5.5533E-23 1.8180E-21 1.7625E-21 |
|
|
--- OH c 2.2279E-23 8.5911E-22 8.3683E-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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.13473e-17
|
|
--- subroutine FORCE: End Slope = -1.03912e-17
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 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
|
|
--- Cl- 2.664555E-21 1.247542E-19 -1.181974E+02 -1.143511E+02
|
|
--- OH- 5.553250E-23 1.818030E-21 -1.393376E+02 -1.358491E+02
|
|
--- OH 2.227906E-23 8.591096E-22 -1.450639E+02 -1.414116E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 2.664555E-21 1.247542E-19 -1.479592E+02 -1.441129E+02 -9.163980E+01 -8.394718E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 5.553250E-23 1.818030E-21 -4.785414E+01 -4.436560E+01 -6.347625E+01 -5.649917E+01
|
|
--- H2 1 1.113953E-23 4.295548E-22 -6.998720E+01 -6.633495E+01 -1.126839E+02 -1.017272E+02
|
|
--- O2 0 4.940635E-63 4.940635E-63 -1.695575E+02 -1.695575E+02 1.632670E+02 1.486580E+02
|
|
--- Norms of Delta G(): 9.289857E+01 8.434740E+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: 19
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 19, Iterations since last evaluation of optimal basis = 11 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.2475E-19 5.2364E-18 -8.3947E+01 | Normal calc: diag adjusted from 1.60315e+19 to 1.60315e+19 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 1.8180E-21 5.1359E-20 -5.6499E+01 | Normal calc: diag adjusted from 1.10009e+21 to 1.10009e+21 due to act coeff
|
|
--- H2 4.2955E-22 1.4566E-20 -1.0173E+02 | Normal Calc
|
|
--- O2 4.9406E-63 0.0000E+00 1.4866E+02 | Skipped: IC = 0 and DG >0: 1.487E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.2475E-19 5.3611E-18 5.2364E-18 | 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 alternative calc
|
|
--- H+ 1 1.8180E-21 5.3177E-20 5.1359E-20 | Normal Major Calc
|
|
--- H2 1 4.2955E-22 1.4995E-20 1.4566E-20 | Normal Major Calc
|
|
--- O2 0 4.9406E-63 4.9406E-73-4.9406E-63 | minor species alternative calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-5.2364E-18 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-8.0490E-20 |
|
|
--- Cl- c 1.2475E-19 5.3611E-18 5.2364E-18 |
|
|
--- OH- c 1.8180E-21 5.3177E-20 5.1359E-20 |
|
|
--- OH c 8.5911E-22 2.9991E-20 2.9132E-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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -4.43963e-16
|
|
--- subroutine FORCE: End Slope = -4.04077e-16
|
|
--- 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
|
|
--- Cl- 1.247542E-19 5.361136E-18 -1.143511E+02 -1.105905E+02
|
|
--- OH- 1.818030E-21 5.317662E-20 -1.358491E+02 -1.324732E+02
|
|
--- OH 8.591096E-22 2.999071E-20 -1.414116E+02 -1.378589E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.247542E-19 5.361136E-18 -1.441129E+02 -1.403523E+02 -8.394718E+01 -7.642601E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 1.818030E-21 5.317662E-20 -4.436560E+01 -4.098973E+01 -5.649917E+01 -4.974744E+01
|
|
--- H2 1 4.295548E-22 1.499535E-20 -6.633495E+01 -6.278220E+01 -1.017272E+02 -9.106894E+01
|
|
--- O2 0 4.940635E-63 4.940633E-73 -1.695575E+02 -1.925833E+02 1.486580E+02 1.114212E+02
|
|
--- Norms of Delta G(): 8.434740E+01 6.955091E+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: 20
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 20, Iterations since last evaluation of optimal basis = 12 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 5.3611E-18 2.0487E-16 -7.6426E+01 | Normal calc: diag adjusted from 3.73055e+17 to 3.73055e+17 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 5.3177E-20 1.3227E-18 -4.9747E+01 | Normal calc: diag adjusted from 3.76105e+19 to 3.76105e+19 due to act coeff
|
|
--- H2 1.4995E-20 4.5520E-19 -9.1069E+01 | Normal Calc
|
|
--- O2 4.9406E-73 0.0000E+00 1.1142E+02 | Skipped: IC = 0 and DG >0: 1.114E+02
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 5.3611E-18 2.1023E-16 2.0487E-16 | 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
|
|
--- H+ 1 5.3177E-20 1.3759E-18 1.3227E-18 | Normal Major Calc
|
|
--- H2 1 1.4995E-20 4.7020E-19 4.5520E-19 | Normal Major Calc
|
|
--- O2 0 4.9406E-73 4.9406E-73 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-2.0487E-16 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-2.2331E-18 |
|
|
--- Cl- c 5.3611E-18 2.1023E-16 2.0487E-16 |
|
|
--- OH- c 5.3177E-20 1.3759E-18 1.3227E-18 |
|
|
--- OH c 2.9991E-20 9.4040E-19 9.1041E-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 = -1.2123243932456E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932456E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.57643e-14
|
|
--- subroutine FORCE: End Slope = -1.42477e-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) 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
|
|
--- Cl- 5.361136E-18 2.102263E-16 -1.105905E+02 -1.069215E+02
|
|
--- OH- 5.317662E-20 1.375877E-18 -1.324732E+02 -1.292200E+02
|
|
--- OH 2.999071E-20 9.403980E-19 -1.378589E+02 -1.344135E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 5.361136E-18 2.102263E-16 -1.403523E+02 -1.366833E+02 -7.642601E+01 -6.908799E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.211653E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 5.317662E-20 1.375877E-18 -4.098973E+01 -3.773650E+01 -4.974744E+01 -4.324098E+01
|
|
--- H2 1 1.499535E-20 4.701990E-19 -6.278220E+01 -5.933679E+01 -9.106894E+01 -8.073269E+01
|
|
--- O2 0 4.940633E-73 4.940633E-73 -1.925833E+02 -1.925833E+02 1.114212E+02 9.763951E+01
|
|
--- Norms of Delta G(): 6.955091E+01 6.150091E+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: 21
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 21, Iterations since last evaluation of optimal basis = 13 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1023E-16 7.2621E-15 -6.9088E+01 | Normal calc: diag adjusted from 9.51356e+15 to 9.51356e+15 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.2117E-12 | Skipped: superconverged DG = -3.212E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 1.3759E-18 2.9747E-17 -4.3241E+01 | Normal calc: diag adjusted from 1.45362e+18 to 1.45362e+18 due to act coeff
|
|
--- H2 4.7020E-19 1.2653E-17 -8.0733E+01 | Normal Calc
|
|
--- O2 4.9406E-73 0.0000E+00 9.7640E+01 | Skipped: IC = 0 and DG >0: 9.764E+01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1023E-16 7.4723E-15 7.2621E-15 | 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
|
|
--- H+ 1 1.3759E-18 3.1123E-17 2.9747E-17 | Normal Major Calc
|
|
--- H2 1 4.7020E-19 1.3124E-17 1.2653E-17 | Normal Major Calc
|
|
--- O2 0 4.9406E-73 4.9406E-73 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-7.2621E-15 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-5.5054E-17 |
|
|
--- Cl- c 2.1023E-16 7.4723E-15 7.2621E-15 |
|
|
--- OH- c 1.3759E-18 3.1123E-17 2.9747E-17 |
|
|
--- OH c 9.4040E-19 2.6247E-17 2.5307E-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 = -5.04029e-13
|
|
--- subroutine FORCE: End Slope = -4.51854e-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) 1.869362E+00 1.869362E+00 -1.237155E+02 -1.237155E+02
|
|
--- Cl- 2.102263E-16 7.472282E-15 -1.069215E+02 -1.033507E+02
|
|
--- OH- 1.375877E-18 3.112301E-17 -1.292200E+02 -1.261011E+02
|
|
--- OH 9.403980E-19 2.624735E-17 -1.344135E+02 -1.310844E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 2.102263E-16 7.472282E-15 -1.366833E+02 -1.331125E+02 -6.908799E+01 -6.194645E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.211653E-12 -3.197442E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 1.375877E-18 3.112301E-17 -3.773650E+01 -3.461765E+01 -4.324098E+01 -3.700327E+01
|
|
--- H2 1 4.701990E-19 1.312368E-17 -5.933679E+01 -5.600777E+01 -8.073269E+01 -7.074564E+01
|
|
--- O2 0 4.940633E-73 4.940633E-73 -1.925833E+02 -1.925833E+02 9.763951E+01 8.432344E+01
|
|
--- Norms of Delta G(): 6.150091E+01 5.373080E+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: 22
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 22, Iterations since last evaluation of optimal basis = 14 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 7.4723E-15 2.3144E-13 -6.1946E+01 | Normal calc: diag adjusted from 2.67656e+14 to 2.67656e+14 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -3.1974E-12 | Skipped: superconverged DG = -3.197E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 3.1123E-17 5.7583E-16 -3.7003E+01 | Normal calc: diag adjusted from 6.42611e+16 to 6.42611e+16 due to act coeff
|
|
--- H2 1.3124E-17 3.0948E-16 -7.0746E+01 | Normal Calc
|
|
--- O2 4.9406E-73 0.0000E+00 8.4323E+01 | Skipped: IC = 0 and DG >0: 8.432E+01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 7.4723E-15 2.3891E-13 2.3144E-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
|
|
--- H+ 1 3.1123E-17 6.0695E-16 5.7583E-16 | Normal Major Calc
|
|
--- H2 1 1.3124E-17 3.2260E-16 3.0948E-16 | Normal Major Calc
|
|
--- O2 0 4.9406E-73 4.9406E-73 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-2.3144E-13 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-1.1948E-15 |
|
|
--- Cl- c 7.4723E-15 2.3891E-13 2.3144E-13 |
|
|
--- OH- c 3.1123E-17 6.0695E-16 5.7583E-16 |
|
|
--- OH c 2.6247E-17 6.4521E-16 6.1896E-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 = -1.43801e-11
|
|
--- subroutine FORCE: End Slope = -1.27699e-11
|
|
--- 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
|
|
--- Cl- 7.472282E-15 2.389130E-13 -1.033507E+02 -9.988579E+01
|
|
--- OH- 3.112301E-17 6.069495E-16 -1.261011E+02 -1.231306E+02
|
|
--- OH 2.624735E-17 6.452092E-16 -1.310844E+02 -1.278824E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 7.472282E-15 2.389130E-13 -1.331125E+02 -1.296476E+02 -6.194645E+01 -5.501666E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -3.197442E-12 -2.955858E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 3.112301E-17 6.069495E-16 -3.461765E+01 -3.164715E+01 -3.700327E+01 -3.106228E+01
|
|
--- H2 1 1.312368E-17 3.226046E-16 -5.600777E+01 -5.280576E+01 -7.074564E+01 -6.113961E+01
|
|
--- O2 0 4.940633E-73 4.940633E-73 -1.925833E+02 -1.925833E+02 8.432344E+01 7.151540E+01
|
|
--- Norms of Delta G(): 5.373080E+01 4.626770E+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: 23
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 23, Iterations since last evaluation of optimal basis = 15 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.3891E-13 6.5721E-12 -5.5017E+01 | Normal calc: diag adjusted from 8.37125e+12 to 8.37123e+12 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 -2.9559E-12 | Skipped: superconverged DG = -2.956E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 6.0695E-16 9.4266E-15 -3.1062E+01 | Normal calc: diag adjusted from 3.29517e+15 to 3.29517e+15 due to act coeff
|
|
--- H2 3.2260E-16 6.5746E-15 -6.1140E+01 | Normal Calc
|
|
--- O2 4.9406E-73 0.0000E+00 7.1515E+01 | Skipped: IC = 0 and DG >0: 7.152E+01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.3891E-13 6.8110E-12 6.5721E-12 | 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 alternative calc
|
|
--- H+ 1 6.0695E-16 1.0034E-14 9.4266E-15 | Normal Major Calc
|
|
--- H2 1 3.2260E-16 6.8972E-15 6.5746E-15 | Normal Major Calc
|
|
--- O2 0 4.9406E-73 4.9406E-83-4.9406E-73 | minor species alternative calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-6.5721E-12 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-2.2576E-14 |
|
|
--- Cl- c 2.3891E-13 6.8110E-12 6.5721E-12 |
|
|
--- OH- c 6.0695E-16 1.0034E-14 9.4266E-15 |
|
|
--- OH c 6.4521E-16 1.3794E-14 1.3149E-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 = -1.2123243932460E+03
|
|
--- subroutine FORCE: Beginning Slope = -3.6227e-10
|
|
--- subroutine FORCE: End Slope = -3.18121e-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
|
|
--- Cl- 2.389130E-13 6.811021E-12 -9.988579E+01 -9.653561E+01
|
|
--- OH- 6.069495E-16 1.003357E-14 -1.231306E+02 -1.203254E+02
|
|
--- OH 6.452092E-16 1.379449E-14 -1.278824E+02 -1.248200E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 2.389130E-13 6.811021E-12 -1.296476E+02 -1.262975E+02 -5.501666E+01 -4.831629E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 -2.955858E-12 4.092726E-12
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 0.000000E+00
|
|
--- H+ 1 6.069495E-16 1.003357E-14 -3.164715E+01 -2.884192E+01 -3.106228E+01 -2.545181E+01
|
|
--- H2 1 3.226046E-16 6.897245E-15 -5.280576E+01 -4.974331E+01 -6.113961E+01 -5.195226E+01
|
|
--- O2 0 4.940633E-73 4.940631E-83 -1.925833E+02 -2.156092E+02 7.151540E+01 3.623975E+01
|
|
--- Norms of Delta G(): 4.626770E+01 3.414336E+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 = -1.2123243932460E+03
|
|
--- Increment counter increased, step is accepted: 24
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 24, Iterations since last evaluation of optimal basis = 16 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 6.8110E-12 1.6454E-10 -4.8316E+01 | Normal calc: diag adjusted from 2.93642e+11 to 2.93639e+11 due to act coeff
|
|
--- H2O 1.3064E-01 0.0000E+00 4.0927E-12 | Skipped: superconverged DG = 4.093E-12
|
|
--- NaCl 4.0323E-32 0.0000E+00 0.0000E+00 | Skipped: superconverged DG = 0.000E+00
|
|
--- H+ 1.0034E-14 1.2769E-13 -2.5452E+01 | Normal calc: diag adjusted from 1.99331e+14 to 1.99331e+14 due to act coeff
|
|
--- H2 6.8972E-15 1.1944E-13 -5.1952E+01 | Normal Calc
|
|
--- O2 4.9406E-83 0.0000E+00 3.6240E+01 | Skipped: IC = 0 and DG >0: 3.624E+01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 6.8110E-12 1.7135E-10 1.6454E-10 | 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
|
|
--- H+ 1 1.0034E-14 1.3772E-13 1.2769E-13 | Normal Major Calc
|
|
--- H2 1 6.8972E-15 1.2634E-13 1.1944E-13 | Normal Major Calc
|
|
--- O2 0 4.9406E-83 4.9406E-83 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.6454E-10 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00-3.6657E-13 |
|
|
--- Cl- c 6.8110E-12 1.7135E-10 1.6454E-10 |
|
|
--- OH- c 1.0034E-14 1.3772E-13 1.2769E-13 |
|
|
--- OH c 1.3794E-14 2.5268E-13 2.3888E-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 = -1.2123243932460E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243932531E+03
|
|
--- subroutine FORCE: Beginning Slope = -7.95956e-09
|
|
--- subroutine FORCE: End Slope = -6.89651e-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
|
|
--- Cl- 6.811021E-12 1.713540E-10 -9.653561E+01 -9.331049E+01
|
|
--- OH- 1.003357E-14 1.377198E-13 -1.203254E+02 -1.177062E+02
|
|
--- OH 1.379449E-14 2.526795E-13 -1.248200E+02 -1.219121E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 6.811021E-12 1.713540E-10 -1.262975E+02 -1.230723E+02 -4.831629E+01 -4.186604E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 4.092726E-12 1.801652E-10
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 0.000000E+00 -8.526513E-14
|
|
--- H+ 1 1.003357E-14 1.377198E-13 -2.884192E+01 -2.622270E+01 -2.545181E+01 -2.021338E+01
|
|
--- H2 1 6.897245E-15 1.263397E-13 -4.974331E+01 -4.683546E+01 -5.195226E+01 -4.322870E+01
|
|
--- O2 0 4.940631E-83 4.940631E-83 -2.156092E+02 -2.156092E+02 3.623975E+01 2.460834E+01
|
|
--- Norms of Delta G(): 3.414336E+01 2.779580E+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 = -1.2123243932460E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243932531E+03
|
|
--- Increment counter increased, step is accepted: 25
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 25, Iterations since last evaluation of optimal basis = 17 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.7135E-10 3.5871E-09 -4.1866E+01 | Normal calc: diag adjusted from 1.16717e+10 to 1.16713e+10 due to act coeff
|
|
--- H2O 1.3064E-01 -2.4305E-11 1.8017E-10 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 -8.5265E-14 | Skipped: superconverged DG = -8.527E-14
|
|
--- H+ 1.3772E-13 1.3919E-12 -2.0213E+01 | Normal calc: diag adjusted from 1.45222e+13 to 1.45222e+13 due to act coeff
|
|
--- H2 1.2634E-13 1.8205E-12 -4.3229E+01 | Normal Calc
|
|
--- O2 4.9406E-83 0.0000E+00 2.4608E+01 | Skipped: IC = 0 and DG >0: 2.461E+01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.7135E-10 3.7585E-09 3.5871E-09 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01-2.4305E-11 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.3772E-13 1.5296E-12 1.3919E-12 | Normal Major Calc
|
|
--- H2 1 1.2634E-13 1.9468E-12 1.8205E-12 | Normal Major Calc
|
|
--- O2 0 4.9406E-83 4.9406E-83 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-3.5871E-09 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00 1.9272E-11 |
|
|
--- Cl- c 1.7135E-10 3.7585E-09 3.5871E-09 |
|
|
--- OH- c 1.3772E-13 1.5296E-12 1.3919E-12 |
|
|
--- OH c 2.5268E-13 3.8937E-12 3.6410E-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 = -1.2123243932531E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243933874E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.50285e-07
|
|
--- subroutine FORCE: End Slope = -1.28111e-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) 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
|
|
--- Cl- 1.713540E-10 3.758462E-09 -9.331049E+01 -9.022276E+01
|
|
--- OH- 1.377198E-13 1.529611E-12 -1.177062E+02 -1.152989E+02
|
|
--- OH 2.526795E-13 3.893681E-12 -1.219121E+02 -1.191771E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.713540E-10 3.758462E-09 -1.230723E+02 -1.199846E+02 -4.186604E+01 -3.569059E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 1.801652E-10 3.837442E-09
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 -8.526513E-14 4.490630E-12
|
|
--- H+ 1 1.377198E-13 1.529611E-12 -2.622270E+01 -2.381546E+01 -2.021338E+01 -1.539890E+01
|
|
--- H2 1 1.263397E-13 1.946841E-12 -4.683546E+01 -4.410047E+01 -4.322870E+01 -3.502374E+01
|
|
--- O2 0 4.940631E-83 4.940631E-83 -2.156092E+02 -2.156092E+02 2.460834E+01 1.366838E+01
|
|
--- Norms of Delta G(): 2.779580E+01 2.207726E+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 = -1.2123243932531E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243933874E+03
|
|
--- Increment counter increased, step is accepted: 26
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 26, Iterations since last evaluation of optimal basis = 18 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 3.7585E-09 6.7084E-08 -3.5691E+01 | Normal calc: diag adjusted from 5.32133e+08 to 5.32028e+08 due to act coeff
|
|
--- H2O 1.3064E-01 -5.1769E-10 3.8374E-09 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 4.4906E-12 | Skipped: superconverged DG = 4.491E-12
|
|
--- H+ 1.5296E-12 1.1777E-11 -1.5399E+01 | Normal calc: diag adjusted from 1.30752e+12 to 1.30752e+12 due to act coeff
|
|
--- H2 1.9468E-12 2.2729E-11 -3.5024E+01 | Normal Calc
|
|
--- O2 4.9406E-83 0.0000E+00 1.3668E+01 | Skipped: IC = 0 and DG >0: 1.367E+01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 3.7585E-09 7.0842E-08 6.7084E-08 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01-5.1769E-10 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.5296E-12 1.3307E-11 1.1777E-11 | Normal Major Calc
|
|
--- H2 1 1.9468E-12 2.4675E-11 2.2729E-11 | Normal Major Calc
|
|
--- O2 0 4.9406E-83 4.9406E-83 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-6.7084E-08 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00 4.6045E-10 |
|
|
--- Cl- c 3.7585E-09 7.0842E-08 6.7084E-08 |
|
|
--- OH- c 1.5296E-12 1.3307E-11 1.1777E-11 |
|
|
--- OH c 3.8937E-12 4.9351E-11 4.5457E-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 = -1.2123243933874E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123243955007E+03
|
|
--- subroutine FORCE: Beginning Slope = -2.39525e-06
|
|
--- subroutine FORCE: End Slope = -2.00122e-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
|
|
--- Cl- 3.758462E-09 7.084247E-08 -9.022276E+01 -8.728762E+01
|
|
--- OH- 1.529611E-12 1.330678E-11 -1.152989E+02 -1.131370E+02
|
|
--- OH 3.893681E-12 4.935077E-11 -1.191771E+02 -1.166375E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 3.758462E-09 7.084247E-08 -1.199846E+02 -1.170495E+02 -3.569059E+01 -2.982031E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 3.837442E-09 7.172578E-08
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 4.490630E-12 1.132889E-10
|
|
--- H+ 1 1.529611E-12 1.330678E-11 -2.381546E+01 -2.165351E+01 -1.539890E+01 -1.107499E+01
|
|
--- H2 1 1.946841E-12 2.467539E-11 -4.410047E+01 -4.156087E+01 -3.502374E+01 -2.740494E+01
|
|
--- O2 0 4.940631E-83 4.940631E-83 -2.156092E+02 -2.156092E+02 1.366838E+01 3.509991E+00
|
|
--- Norms of Delta G(): 2.207726E+01 1.720105E+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 = -1.2123243933874E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123243955007E+03
|
|
--- Increment counter increased, step is accepted: 27
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 27, Iterations since last evaluation of optimal basis = 19 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 7.0842E-08 1.0572E-06 -2.9820E+01 | Normal calc: diag adjusted from 2.82317e+07 to 2.82077e+07 due to act coeff
|
|
--- H2O 1.3064E-01 -9.6761E-09 7.1726E-08 | Normal calc: diag adjusted from 7.41267 to 7.41267 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 1.1329E-10 | Skipped: IC = 0 and DG >0: 1.133E-10
|
|
--- H+ 1.3307E-11 7.3686E-11 -1.1075E+01 | Normal calc: diag adjusted from 1.50299e+11 to 1.50299e+11 due to act coeff
|
|
--- H2 2.4675E-11 2.2541E-10 -2.7405E+01 | Normal Calc
|
|
--- O2 4.9406E-83 0.0000E+00 3.5100E+00 | Skipped: IC = 0 and DG >0: 3.510E+00
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 7.0842E-08 1.1280E-06 1.0572E-06 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01-9.6761E-09 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species alternative calc
|
|
--- H+ 1 1.3307E-11 8.6993E-11 7.3686E-11 | Normal Major Calc
|
|
--- H2 1 2.4675E-11 2.5008E-10 2.2541E-10 | Normal Major Calc
|
|
--- O2 0 4.9406E-83 1.4771E-84-4.7929E-83 | minor species alternative calc
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.0572E-06 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00 9.1516E-09 |
|
|
--- Cl- c 7.0842E-08 1.1280E-06 1.0572E-06 |
|
|
--- OH- c 1.3307E-11 8.6993E-11 7.3686E-11 |
|
|
--- OH c 4.9351E-11 5.0017E-10 4.5082E-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 = -1.2123243955007E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123244229082E+03
|
|
--- subroutine FORCE: Beginning Slope = -3.15321e-05
|
|
--- subroutine FORCE: End Slope = -2.5689e-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
|
|
--- Cl- 7.084247E-08 1.128011E-06 -8.728762E+01 -8.452491E+01
|
|
--- OH- 1.330678E-11 8.699302E-11 -1.131370E+02 -1.112645E+02
|
|
--- OH 4.935077E-11 5.001691E-10 -1.166375E+02 -1.143216E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 7.084247E-08 1.128011E-06 -1.170495E+02 -1.142868E+02 -2.982031E+01 -2.429489E+01
|
|
--- H2O 1 1.306375E-01 1.306375E-01 -1.237155E+02 -1.237155E+02 7.172578E-08 1.128304E-06
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 1.132889E-10 2.292097E-09
|
|
--- H+ 1 1.330678E-11 8.699302E-11 -2.165351E+01 -1.978099E+01 -1.107499E+01 -7.329963E+00
|
|
--- H2 1 2.467539E-11 2.500846E-10 -4.156087E+01 -3.924488E+01 -2.740494E+01 -2.045696E+01
|
|
--- O2 0 4.940631E-83 1.477110E-84 -2.156092E+02 -2.191192E+02 3.509991E+00 -9.263974E+00
|
|
--- Norms of Delta G(): 1.720105E+01 1.383401E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693647E+00
|
|
--- air = 4.1306375E+00
|
|
--- NaCl(S) = 4.9999989E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123243955007E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123244229082E+03
|
|
--- Increment counter increased, step is accepted: 28
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 28, Iterations since last evaluation of optimal basis = 20 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.1280E-06 1.3748E-05 -2.4295E+01 | Normal calc: diag adjusted from 1.77303e+06 to 1.7671e+06 due to act coeff
|
|
--- H2O 1.3064E-01 -1.5221E-07 1.1283E-06 | Normal calc: diag adjusted from 7.41268 to 7.41268 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 2.2921E-09 | Skipped: IC = 0 and DG >0: 2.292E-09
|
|
--- H+ 8.6993E-11 3.1883E-10 -7.3300E+00 | Normal calc: diag adjusted from 2.29904e+10 to 2.29903e+10 due to act coeff
|
|
--- H2 2.5008E-10 1.7053E-09 -2.0457E+01 | Normal Calc
|
|
--- O2 1.4771E-84 1.3684E-83 -9.2640E+00 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.1280E-06 1.4876E-05 1.3748E-05 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01-1.5221E-07 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 8.6993E-11 4.0582E-10 3.1883E-10 | Normal Major Calc
|
|
--- H2 1 2.5008E-10 1.9554E-09 1.7053E-09 | Normal Major Calc
|
|
--- O2 0 1.4771E-84 1.4771E-84 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 5.0000E+00-1.3748E-05 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00 1.4848E-07 |
|
|
--- Cl- c 1.1280E-06 1.4876E-05 1.3748E-05 |
|
|
--- OH- c 8.6993E-11 4.0582E-10 3.1883E-10 |
|
|
--- OH c 5.0017E-10 3.9108E-09 3.4106E-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 = -1.2123244229082E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123247079927E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.000334054
|
|
--- subroutine FORCE: End Slope = -0.000263593
|
|
--- 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 4.999985E+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
|
|
--- Cl- 1.128011E-06 1.487645E-05 -8.452491E+01 -8.196283E+01
|
|
--- OH- 8.699302E-11 4.058209E-10 -1.112645E+02 -1.097417E+02
|
|
--- OH 5.001691E-10 3.910816E-09 -1.143216E+02 -1.122650E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.128011E-06 1.487645E-05 -1.142868E+02 -1.117247E+02 -2.429489E+01 -1.917072E+01
|
|
--- H2O 1 1.306375E-01 1.306374E-01 -1.237155E+02 -1.237155E+02 1.128304E-06 1.458563E-05
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 2.292097E-09 3.790328E-08
|
|
--- H+ 1 8.699302E-11 4.058209E-10 -1.978099E+01 -1.825801E+01 -7.329963E+00 -4.284166E+00
|
|
--- H2 1 2.500846E-10 1.955408E-09 -3.924488E+01 -3.718832E+01 -2.045696E+01 -1.428727E+01
|
|
--- O2 0 1.477110E-84 1.477110E-84 -2.191192E+02 -2.191192E+02 -9.263974E+00 -1.749022E+01
|
|
--- Norms of Delta G(): 1.383401E+01 1.221955E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8693924E+00
|
|
--- air = 4.1306374E+00
|
|
--- NaCl(S) = 4.9999851E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123244229082E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123247079927E+03
|
|
--- Increment counter increased, step is accepted: 29
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 29, Iterations since last evaluation of optimal basis = 21 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.4876E-05 1.4428E-04 -1.9171E+01 | Normal calc: diag adjusted from 134439 to 132875 due to act coeff
|
|
--- H2O 1.3064E-01 -1.9677E-06 1.4586E-05 | Normal calc: diag adjusted from 7.41269 to 7.41269 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 3.7903E-08 | Skipped: IC = 0 and DG >0: 3.790E-08
|
|
--- H+ 4.0582E-10 8.6930E-10 -4.2842E+00 | Normal calc: diag adjusted from 4.92828e+09 to 4.92828e+09 due to act coeff
|
|
--- H2 1.9554E-09 9.3125E-09 -1.4287E+01 | Normal calc: diag adjusted from 1.53421e+09 to 1.53421e+09 due to act coeff
|
|
--- O2 1.4771E-84 2.5835E-83 -1.7490E+01 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.4876E-05 1.5915E-04 1.4428E-04 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3064E-01-1.9677E-06 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 4.0582E-10 1.2751E-09 8.6930E-10 | Normal Major Calc
|
|
--- H2 1 1.9554E-09 1.1268E-08 9.3125E-09 | Normal Major Calc
|
|
--- O2 0 1.4771E-84 1.4771E-84 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 5.0000E+00 4.9998E+00-1.4428E-04 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00 1.9482E-06 |
|
|
--- Cl- c 1.4876E-05 1.5915E-04 1.4428E-04 |
|
|
--- OH- c 4.0582E-10 1.2751E-09 8.6930E-10 |
|
|
--- OH c 3.9108E-09 2.2536E-08 1.8625E-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 = -1.2123247079927E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123270167051E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.00276602
|
|
--- subroutine FORCE: End Slope = -0.0020964
|
|
--- 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) 4.999985E+00 4.999841E+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 1.869365E+00 -1.237155E+02 -1.237157E+02
|
|
--- Cl- 1.487645E-05 1.591530E-04 -8.196283E+01 -7.964236E+01
|
|
--- OH- 4.058209E-10 1.275123E-09 -1.097417E+02 -1.086469E+02
|
|
--- OH 3.910816E-09 2.253577E-08 -1.122650E+02 -1.105136E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.487645E-05 1.591530E-04 -1.117247E+02 -1.094042E+02 -1.917072E+01 -1.452980E+01
|
|
--- H2O 1 1.306374E-01 1.306354E-01 -1.237155E+02 -1.237155E+02 1.458563E-05 1.504938E-04
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 3.790328E-08 5.074965E-07
|
|
--- H+ 1 4.058209E-10 1.275123E-09 -1.825801E+01 -1.716135E+01 -4.284166E+00 -2.092549E+00
|
|
--- H2 1 1.955408E-09 1.126789E-08 -3.718832E+01 -3.543696E+01 -1.428727E+01 -9.032891E+00
|
|
--- O2 0 1.477110E-84 1.477110E-84 -2.191192E+02 -2.191192E+02 -1.749022E+01 -2.449596E+01
|
|
--- Norms of Delta G(): 1.221955E+01 1.222797E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8696829E+00
|
|
--- air = 4.1306354E+00
|
|
--- NaCl(S) = 4.9998408E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123247079927E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123270167051E+03
|
|
--- Increment counter increased, step is accepted: 30
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 30, Iterations since last evaluation of optimal basis = 22 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.5915E-04 1.1963E-03 -1.4530E+01 | Normal calc: diag adjusted from 12564.4 to 12145.6 due to act coeff
|
|
--- H2O 1.3064E-01 -2.0302E-05 1.5049E-04 | Normal calc: diag adjusted from 7.41289 to 7.41289 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 5.0750E-07 | Skipped: IC = 0 and DG >0: 5.075E-07
|
|
--- H+ 1.2751E-09 1.3341E-09 -2.0925E+00 | Normal calc: diag adjusted from 1.56848e+09 to 1.56848e+09 due to act coeff
|
|
--- H2 1.1268E-08 3.3927E-08 -9.0329E+00 | Normal calc: diag adjusted from 2.66243e+08 to 2.66243e+08 due to act coeff
|
|
--- O2 1.4771E-84 3.6183E-83 -2.4496E+01 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.5915E-04 1.3555E-03 1.1963E-03 | Normal Major Calc
|
|
--- H2O 1 1.3064E-01 1.3062E-01-2.0302E-05 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.2751E-09 2.6093E-09 1.3341E-09 | Normal Major Calc
|
|
--- H2 1 1.1268E-08 4.5195E-08 3.3927E-08 | Normal Major Calc
|
|
--- O2 0 1.4771E-84 1.4771E-84 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.9998E+00 4.9986E+00-1.1963E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8694E+00 2.0232E-05 |
|
|
--- Cl- c 1.5915E-04 1.3555E-03 1.1963E-03 |
|
|
--- OH- c 1.2751E-09 2.6093E-09 1.3341E-09 |
|
|
--- OH c 2.2536E-08 9.0390E-08 6.7854E-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 = -1.2123270167051E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2123411435154E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.0173824
|
|
--- subroutine FORCE: End Slope = -0.0125177
|
|
--- 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) 4.999841E+00 4.998645E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307736E+01
|
|
--- H2O(L) 1.869365E+00 1.869385E+00 -1.237157E+02 -1.237169E+02
|
|
--- Cl- 1.591530E-04 1.355459E-03 -7.964236E+01 -7.760918E+01
|
|
--- OH- 1.275123E-09 2.609252E-09 -1.086469E+02 -1.080433E+02
|
|
--- OH 2.253577E-08 9.039017E-08 -1.105136E+02 -1.091246E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082322E+02
|
|
--- Na+ 1 1.591530E-04 1.355459E-03 -1.094042E+02 -1.073710E+02 -1.452980E+01 -1.046344E+01
|
|
--- H2O 1 1.306354E-01 1.306151E-01 -1.237155E+02 -1.237157E+02 1.504938E-04 1.206932E-03
|
|
--- NaCl 0 4.032301E-32 4.032301E-32 -1.745168E+02 -1.745168E+02 5.074965E-07 5.397766E-06
|
|
--- H+ 1 1.275123E-09 2.609252E-09 -1.716135E+01 -1.654296E+01 -2.092549E+00 -8.693450E-01
|
|
--- H2 1 1.126789E-08 4.519509E-08 -3.543696E+01 -3.404793E+01 -9.032891E+00 -4.863368E+00
|
|
--- O2 0 1.477110E-84 1.477110E-84 -2.191192E+02 -2.191192E+02 -2.449596E+01 -3.005451E+01
|
|
--- Norms of Delta G(): 1.222797E+01 1.314766E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8720957E+00
|
|
--- air = 4.1306152E+00
|
|
--- NaCl(S) = 4.9986445E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123270167051E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2123411435154E+03
|
|
--- Increment counter increased, step is accepted: 31
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 31, Iterations since last evaluation of optimal basis = 23 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.3555E-03 7.6228E-03 -1.0463E+01 | Normal calc: diag adjusted from 1473.38 to 1372.64 due to act coeff
|
|
--- H2O 1.3062E-01 -1.6278E-04 1.2069E-03 | Normal calc: diag adjusted from 7.41476 to 7.41471 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 5.3978E-06 | Skipped: IC = 0 and DG >0: 5.398E-06
|
|
--- H+ 2.6093E-09 1.1342E-09 -8.6934E-01 | Normal calc: diag adjusted from 7.66503e+08 to 7.66503e+08 due to act coeff
|
|
--- H2 4.5195E-08 7.3267E-08 -4.8634E+00 | Normal calc: diag adjusted from 6.63789e+07 to 6.63789e+07 due to act coeff
|
|
--- O2 1.4771E-84 4.4394E-83 -3.0055E+01 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.3555E-03 8.9783E-03 7.6228E-03 | Normal Major Calc
|
|
--- H2O 1 1.3062E-01 1.3045E-01-1.6278E-04 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32-2.1765E-37 | minor species alternative calc
|
|
--- H+ 1 2.6093E-09 3.7434E-09 1.1342E-09 | Normal Major Calc
|
|
--- H2 1 4.5195E-08 1.1846E-07 7.3267E-08 | Normal Major Calc
|
|
--- O2 0 1.4771E-84 1.6669E-71 1.6669E-71 | minor species alternative calc
|
|
--- NaCl(S) c 4.9986E+00 4.9910E+00-7.6228E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8694E+00 1.8695E+00 1.6263E-04 |
|
|
--- Cl- c 1.3555E-03 8.9783E-03 7.6228E-03 |
|
|
--- OH- c 2.6093E-09 3.7434E-09 1.1342E-09 |
|
|
--- OH c 9.0390E-08 2.3692E-07 1.4653E-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 = -1.2123411435154E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2124036905784E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.0797618
|
|
--- subroutine FORCE: End Slope = -0.0532858
|
|
--- 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) 4.998645E+00 4.991022E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.307736E+01 -2.307732E+01
|
|
--- H2O(L) 1.869385E+00 1.869547E+00 -1.237169E+02 -1.237244E+02
|
|
--- Cl- 1.355459E-03 8.978306E-03 -7.760918E+01 -7.587251E+01
|
|
--- OH- 2.609252E-09 3.743422E-09 -1.080433E+02 -1.078575E+02
|
|
--- OH 9.039017E-08 2.369237E-07 -1.091246E+02 -1.081610E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082322E+02 -5.082321E+02
|
|
--- Na+ 1 1.355459E-03 8.978306E-03 -1.073710E+02 -1.056344E+02 -1.046344E+01 -6.990093E+00
|
|
--- H2O 1 1.306151E-01 1.304523E-01 -1.237157E+02 -1.237169E+02 1.206932E-03 7.471845E-03
|
|
--- NaCl 0 4.032301E-32 4.032280E-32 -1.745168E+02 -1.745167E+02 5.397766E-06 3.935463E-05
|
|
--- H+ 1 2.609252E-09 3.743422E-09 -1.654296E+01 -1.626830E+01 -8.693450E-01 -4.014913E-01
|
|
--- H2 1 4.519509E-08 1.184619E-07 -3.404793E+01 -3.308429E+01 -4.863368E+00 -1.957496E+00
|
|
--- O2 0 1.477110E-84 1.666946E-71 -2.191192E+02 -1.890646E+02 -3.005451E+01 -3.869474E+00
|
|
--- Norms of Delta G(): 1.314766E+01 3.362223E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.8875040E+00
|
|
--- air = 4.1304527E+00
|
|
--- NaCl(S) = 4.9910217E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2123411435154E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2124036905784E+03
|
|
--- Increment counter increased, step is accepted: 32
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 32, Iterations since last evaluation of optimal basis = 24 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 8.9783E-03 3.4285E-02 -6.9901E+00 | Normal calc: diag adjusted from 220.64 to 203.882 due to act coeff
|
|
--- H2O 1.3045E-01 -1.0059E-03 7.4718E-03 | Normal calc: diag adjusted from 7.42862 to 7.42823 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 3.9355E-05 | Skipped: IC = 0 and DG >0: 3.935E-05
|
|
--- H+ 3.7434E-09 7.5148E-10 -4.0149E-01 | Normal calc: diag adjusted from 5.3427e+08 to 5.3427e+08 due to act coeff
|
|
--- H2 1.1846E-07 7.7296E-08 -1.9575E+00 | Normal calc: diag adjusted from 2.53246e+07 to 2.53246e+07 due to act coeff
|
|
--- O2 1.6669E-71 6.4502E-71 -3.8695E+00 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 8.9783E-03 4.3263E-02 3.4285E-02 | Normal Major Calc
|
|
--- H2O 1 1.3045E-01 1.2945E-01-1.0059E-03 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 3.7434E-09 4.4949E-09 7.5148E-10 | Normal Major Calc
|
|
--- H2 1 1.1846E-07 1.9576E-07 7.7296E-08 | Normal Major Calc
|
|
--- O2 0 1.6669E-71 1.6669E-71 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.9910E+00 4.9567E+00-3.4285E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8695E+00 1.8706E+00 1.0057E-03 |
|
|
--- Cl- c 8.9783E-03 4.3263E-02 3.4285E-02 |
|
|
--- OH- c 3.7434E-09 4.4949E-09 7.5148E-10 |
|
|
--- OH c 2.3692E-07 3.9152E-07 1.5459E-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 = -1.2124036905784E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2125804647719E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.239663
|
|
--- subroutine FORCE: End Slope = -0.137977
|
|
--- 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) 4.991022E+00 4.956737E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.307732E+01 -2.307707E+01
|
|
--- H2O(L) 1.869547E+00 1.870553E+00 -1.237244E+02 -1.237594E+02
|
|
--- Cl- 8.978306E-03 4.326329E-02 -7.587251E+01 -7.438916E+01
|
|
--- OH- 3.743422E-09 4.494898E-09 -1.078575E+02 -1.078550E+02
|
|
--- OH 2.369237E-07 3.915162E-07 -1.081610E+02 -1.076584E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082321E+02 -5.082319E+02
|
|
--- Na+ 1 8.978306E-03 4.326329E-02 -1.056344E+02 -1.041510E+02 -6.990093E+00 -4.023389E+00
|
|
--- H2O 1 1.304523E-01 1.294465E-01 -1.237169E+02 -1.237244E+02 7.471845E-03 3.497223E-02
|
|
--- NaCl 0 4.032280E-32 4.032280E-32 -1.745167E+02 -1.745165E+02 3.935463E-05 2.828538E-04
|
|
--- H+ 1 3.743422E-09 4.494898E-09 -1.626830E+01 -1.589200E+01 -4.014913E-01 1.233810E-02
|
|
--- H2 1 1.184619E-07 1.957581E-07 -3.308429E+01 -3.258175E+01 -1.957496E+00 -3.799053E-01
|
|
--- O2 0 1.666946E-71 1.666946E-71 -1.890646E+02 -1.890644E+02 -3.869474E+00 -5.949354E+00
|
|
--- Norms of Delta G(): 3.362223E+00 2.936216E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.9570797E+00
|
|
--- air = 4.1294471E+00
|
|
--- NaCl(S) = 4.9567367E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2124036905784E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2125804647719E+03
|
|
--- Increment counter increased, step is accepted: 33
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 33, Iterations since last evaluation of optimal basis = 25 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 4.3263E-02 8.6542E-02 -4.0234E+00 | Normal calc: diag adjusted from 44.1847 to 46.4905 due to act coeff
|
|
--- H2O 1.2945E-01 -4.6581E-03 3.4972E-02 | Normal calc: diag adjusted from 7.50667 to 7.50791 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 2.8285E-04 | Skipped: IC = 0 and DG >0: 2.829E-04
|
|
--- H+ 4.4949E-09 -2.7729E-11 1.2338E-02 | Normal calc: diag adjusted from 4.44949e+08 to 4.44949e+08 due to act coeff
|
|
--- H2 1.9576E-07 2.4790E-08 -3.7991E-01 | Normal calc: diag adjusted from 1.5325e+07 to 1.5325e+07 due to act coeff
|
|
--- O2 1.6669E-71 9.9173E-71 -5.9494E+00 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 4.3263E-02 1.2981E-01 8.6542E-02 | Normal Major Calc
|
|
--- H2O 1 1.2945E-01 1.2479E-01-4.6581E-03 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 4.4949E-09 4.4672E-09-2.7729E-11 | Normal Major Calc
|
|
--- H2 1 1.9576E-07 2.2055E-07 2.4790E-08 | Normal Major Calc
|
|
--- O2 0 1.6669E-71 1.6669E-71 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.9567E+00 4.8702E+00-8.6542E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8706E+00 1.8752E+00 4.6580E-03 |
|
|
--- Cl- c 4.3263E-02 1.2981E-01 8.6542E-02 |
|
|
--- OH- c 4.4949E-09 4.4672E-09-2.7729E-11 |
|
|
--- OH c 3.9152E-07 4.4110E-07 4.9580E-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 = -1.2125804647719E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128061414969E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.348356
|
|
--- subroutine FORCE: End Slope = -0.130673
|
|
--- 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) 4.956737E+00 4.870194E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.307707E+01 -2.307595E+01
|
|
--- H2O(L) 1.870553E+00 1.875211E+00 -1.237594E+02 -1.238684E+02
|
|
--- Cl- 4.326329E-02 1.298055E-01 -7.438916E+01 -7.312951E+01
|
|
--- OH- 4.494898E-09 4.467169E-09 -1.078550E+02 -1.079464E+02
|
|
--- OH 3.915162E-07 4.410959E-07 -1.076584E+02 -1.075381E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082319E+02 -5.082308E+02
|
|
--- Na+ 1 4.326329E-02 1.298055E-01 -1.041510E+02 -1.028914E+02 -4.023389E+00 -1.504097E+00
|
|
--- H2O 1 1.294465E-01 1.247884E-01 -1.237244E+02 -1.237599E+02 3.497223E-02 1.084653E-01
|
|
--- NaCl 0 4.032280E-32 4.032280E-32 -1.745165E+02 -1.745154E+02 2.828538E-04 1.411481E-03
|
|
--- H+ 1 4.494898E-09 4.467169E-09 -1.589200E+01 -1.508808E+01 1.233810E-02 8.339246E-01
|
|
--- H2 1 1.957581E-07 2.205479E-07 -3.258175E+01 -3.246139E+01 -3.799053E-01 1.992113E-01
|
|
--- O2 0 1.666946E-71 1.666946E-71 -1.890644E+02 -1.890632E+02 -5.949354E+00 -6.647706E+00
|
|
--- Norms of Delta G(): 2.936216E+00 2.804793E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.1348222E+00
|
|
--- air = 4.1247891E+00
|
|
--- NaCl(S) = 4.8701945E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2125804647719E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128061414969E+03
|
|
--- Increment counter increased, step is accepted: 34
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 34, Iterations since last evaluation of optimal basis = 26 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 1.2981E-01 7.0641E-02 -1.5041E+00 | Normal calc: diag adjusted from 13.534 to 21.292 due to act coeff
|
|
--- H2O 1.2479E-01 -1.3777E-02 1.0847E-01 | Normal calc: diag adjusted from 7.83598 to 7.87315 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 1.4115E-03 | Skipped: IC = 0 and DG >0: 1.411E-03
|
|
--- H+ 4.4672E-09 -1.8626E-09 8.3392E-01 | Normal calc: diag adjusted from 4.47711e+08 to 4.47711e+08 due to act coeff
|
|
--- H2 2.2055E-07 -1.4645E-08 1.9921E-01 | Normal calc: diag adjusted from 1.36025e+07 to 1.36025e+07 due to act coeff
|
|
--- O2 1.6669E-71 1.1081E-70 -6.6477E+00 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 1.2981E-01 2.0045E-01 7.0641E-02 | Normal Major Calc
|
|
--- H2O 1 1.2479E-01 1.1101E-01-1.3777E-02 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0323E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 4.4672E-09 2.6045E-09-1.8626E-09 | Normal Major Calc
|
|
--- H2 1 2.2055E-07 2.0590E-07-1.4645E-08 | Normal Major Calc
|
|
--- O2 0 1.6669E-71 1.6669E-71 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.8702E+00 4.7996E+00-7.0641E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8752E+00 1.8890E+00 1.3777E-02 |
|
|
--- Cl- c 1.2981E-01 2.0045E-01 7.0641E-02 |
|
|
--- OH- c 4.4672E-09 2.6045E-09-1.8626E-09 |
|
|
--- OH c 4.4110E-07 4.1181E-07-2.9290E-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 = -1.2128061414969E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128655084713E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.107746
|
|
--- subroutine FORCE: End Slope = -0.014158
|
|
--- 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) 4.870194E+00 4.799553E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.307595E+01 -2.307260E+01
|
|
--- H2O(L) 1.875211E+00 1.888988E+00 -1.238684E+02 -1.239838E+02
|
|
--- Cl- 1.298055E-01 2.004470E-01 -7.312951E+01 -7.246693E+01
|
|
--- OH- 4.467169E-09 2.604528E-09 -1.079464E+02 -1.084799E+02
|
|
--- OH 4.410959E-07 4.118054E-07 -1.075381E+02 -1.076034E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082308E+02 -5.082274E+02
|
|
--- Na+ 1 1.298055E-01 2.004470E-01 -1.028914E+02 -1.022288E+02 -1.504097E+00 -1.789207E-01
|
|
--- H2O 1 1.247884E-01 1.110118E-01 -1.237599E+02 -1.238735E+02 1.084653E-01 1.102419E-01
|
|
--- NaCl 0 4.032280E-32 4.032280E-32 -1.745154E+02 -1.745120E+02 1.411481E-03 4.757036E-03
|
|
--- H+ 1 4.467169E-09 2.604528E-09 -1.508808E+01 -1.492604E+01 8.339246E-01 5.778205E-01
|
|
--- H2 1 2.205479E-07 2.059027E-07 -3.246139E+01 -3.252676E+01 1.992113E-01 2.339423E-01
|
|
--- O2 0 1.666946E-71 1.666946E-71 -1.890632E+02 -1.890599E+02 -6.647706E+00 -6.613726E+00
|
|
--- Norms of Delta G(): 2.804793E+00 2.713367E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.2898818E+00
|
|
--- air = 4.1110124E+00
|
|
--- NaCl(S) = 4.7995530E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128061414969E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128655084713E+03
|
|
--- Increment counter increased, step is accepted: 35
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 35, Iterations since last evaluation of optimal basis = 27 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.0045E-01 1.0222E-02 -1.7892E-01 | Normal calc: diag adjusted from 8.23088 to 17.5039 due to act coeff
|
|
--- H2O 1.1101E-01 -1.2301E-02 1.1024E-01 | Normal calc: diag adjusted from 8.85748 to 8.9619 due to act coeff
|
|
--- NaCl 4.0323E-32 0.0000E+00 4.7570E-03 | Skipped: IC = 0 and DG >0: 4.757E-03
|
|
--- H+ 2.6045E-09 -7.5247E-10 5.7782E-01 | Normal calc: diag adjusted from 7.67894e+08 to 7.67894e+08 due to act coeff
|
|
--- H2 2.0590E-07 -1.6056E-08 2.3394E-01 | Normal calc: diag adjusted from 1.457e+07 to 1.457e+07 due to act coeff
|
|
--- O2 1.6669E-71 1.1025E-70 -6.6137E+00 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.0045E-01 2.1067E-01 1.0222E-02 | Normal Major Calc
|
|
--- H2O 1 1.1101E-01 9.8711E-02-1.2301E-02 | Normal Major Calc
|
|
--- NaCl 0 4.0323E-32 4.0131E-32-1.9136E-34 | minor species alternative calc
|
|
--- H+ 1 2.6045E-09 1.8521E-09-7.5247E-10 | Normal Major Calc
|
|
--- H2 1 2.0590E-07 1.8985E-07-1.6056E-08 | Normal Major Calc
|
|
--- O2 0 1.6669E-71 1.2423E-68 1.2406E-68 | minor species alternative calc
|
|
--- NaCl(S) c 4.7996E+00 4.7893E+00-1.0222E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8890E+00 1.9013E+00 1.2301E-02 |
|
|
--- Cl- c 2.0045E-01 2.1067E-01 1.0222E-02 |
|
|
--- OH- c 2.6045E-09 1.8521E-09-7.5247E-10 |
|
|
--- OH c 4.1181E-07 3.7969E-07-3.2113E-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 = -1.2128655084713E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673158693E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.003185
|
|
--- subroutine FORCE: End Slope = -0.000409376
|
|
--- 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) 4.799553E+00 4.789331E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.307260E+01 -2.306960E+01
|
|
--- H2O(L) 1.888988E+00 1.901289E+00 -1.239838E+02 -1.240005E+02
|
|
--- Cl- 2.004470E-01 2.106688E-01 -7.246693E+01 -7.238998E+01
|
|
--- OH- 2.604528E-09 1.852053E-09 -1.084799E+02 -1.088236E+02
|
|
--- OH 4.118054E-07 3.796925E-07 -1.076034E+02 -1.076816E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082274E+02 -5.082244E+02
|
|
--- Na+ 1 2.004470E-01 2.106688E-01 -1.022288E+02 -1.021518E+02 -1.789207E-01 -2.502438E-02
|
|
--- H2O 1 1.110118E-01 9.871063E-02 -1.238735E+02 -1.239880E+02 1.102419E-01 1.248514E-02
|
|
--- NaCl 0 4.032280E-32 4.013143E-32 -1.745120E+02 -1.745138E+02 4.757036E-03 2.996747E-03
|
|
--- H+ 1 2.604528E-09 1.852053E-09 -1.492604E+01 -1.518236E+01 5.778205E-01 -5.480865E-03
|
|
--- H2 1 2.059027E-07 1.898463E-07 -3.252676E+01 -3.260495E+01 2.339423E-01 3.274581E-02
|
|
--- O2 0 1.666946E-71 1.242299E-68 -1.890599E+02 -1.824432E+02 -6.613726E+00 2.823857E-01
|
|
--- Norms of Delta G(): 2.713367E+00 1.166441E-01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3226266E+00
|
|
--- air = 4.0987112E+00
|
|
--- NaCl(S) = 4.7893312E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128655084713E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673158693E+03
|
|
--- Increment counter increased, step is accepted: 36
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 36, Iterations since last evaluation of optimal basis = 28 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1067E-01 1.4605E-03 -2.5024E-02 | Normal calc: diag adjusted from 7.77139 to 17.1337 due to act coeff
|
|
--- H2O 9.8711E-02 -1.2365E-03 1.2485E-02 | Normal calc: diag adjusted from 9.98205 to 10.097 due to act coeff
|
|
--- NaCl 4.0131E-32 0.0000E+00 2.9967E-03 | Skipped: IC = 0 and DG >0: 2.997E-03
|
|
--- H+ 1.8521E-09 5.0754E-12 -5.4809E-03 | Normal calc: diag adjusted from 1.07988e+09 to 1.07988e+09 due to act coeff
|
|
--- H2 1.8985E-07 -2.0722E-09 3.2746E-02 | Normal calc: diag adjusted from 1.58023e+07 to 1.58023e+07 due to act coeff
|
|
--- O2 1.2423E-68 0.0000E+00 2.8239E-01 | Skipped: IC = 0 and DG >0: 2.824E-01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1067E-01 2.1213E-01 1.4605E-03 | Normal Major Calc
|
|
--- H2O 1 9.8711E-02 9.7474E-02-1.2365E-03 | Normal Major Calc
|
|
--- NaCl 0 4.0131E-32 4.0131E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.8521E-09 1.8571E-09 5.0754E-12 | Normal Major Calc
|
|
--- H2 1 1.8985E-07 1.8777E-07-2.0722E-09 | Normal Major Calc
|
|
--- O2 0 1.2423E-68 1.2423E-68 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7893E+00 4.7879E+00-1.4605E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9013E+00 1.9025E+00 1.2365E-03 |
|
|
--- Cl- c 2.1067E-01 2.1213E-01 1.4605E-03 |
|
|
--- OH- c 1.8521E-09 1.8571E-09 5.0754E-12 |
|
|
--- OH c 3.7969E-07 3.7555E-07-4.1444E-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 = -1.2128673158693E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673452792E+03
|
|
--- subroutine FORCE: Beginning Slope = -5.19871e-05
|
|
--- subroutine FORCE: End Slope = -6.82006e-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) 4.789331E+00 4.787871E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306960E+01 -2.306930E+01
|
|
--- H2O(L) 1.901289E+00 1.902526E+00 -1.240005E+02 -1.240030E+02
|
|
--- Cl- 2.106688E-01 2.121293E-01 -7.238998E+01 -7.237866E+01
|
|
--- OH- 1.852053E-09 1.857128E-09 -1.088236E+02 -1.088209E+02
|
|
--- OH 3.796925E-07 3.755481E-07 -1.076816E+02 -1.076923E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082244E+02 -5.082241E+02
|
|
--- Na+ 1 2.106688E-01 2.121293E-01 -1.021518E+02 -1.021405E+02 -2.502438E-02 -2.385952E-03
|
|
--- H2O 1 9.871063E-02 9.747411E-02 -1.239880E+02 -1.240003E+02 1.248514E-02 2.697318E-03
|
|
--- NaCl 0 4.013143E-32 4.013143E-32 -1.745138E+02 -1.745135E+02 2.996747E-03 3.298479E-03
|
|
--- H+ 1 1.852053E-09 1.857128E-09 -1.518236E+01 -1.516675E+01 -5.480865E-03 1.532344E-02
|
|
--- H2 1 1.898463E-07 1.877740E-07 -3.260495E+01 -3.261562E+01 3.274581E-02 5.757729E-03
|
|
--- O2 0 1.242299E-68 1.242299E-68 -1.824432E+02 -1.824429E+02 2.823857E-01 3.203491E-01
|
|
--- Norms of Delta G(): 1.166441E-01 1.309678E-01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3267841E+00
|
|
--- air = 4.0974747E+00
|
|
--- NaCl(S) = 4.7878707E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673158693E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673452792E+03
|
|
--- Increment counter increased, step is accepted: 37
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 37, Iterations since last evaluation of optimal basis = 29 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1213E-01 1.3964E-04 -2.3860E-03 | Normal calc: diag adjusted from 7.7091 to 17.0869 due to act coeff
|
|
--- H2O 9.7474E-02 -2.6373E-04 2.6973E-03 | Normal calc: diag adjusted from 10.1109 to 10.2275 due to act coeff
|
|
--- NaCl 4.0131E-32 0.0000E+00 3.2985E-03 | Skipped: IC = 0 and DG >0: 3.298E-03
|
|
--- H+ 1.8571E-09 -1.4229E-11 1.5323E-02 | Normal calc: diag adjusted from 1.07693e+09 to 1.07693e+09 due to act coeff
|
|
--- H2 1.8777E-07 -3.6038E-10 5.7577E-03 | Normal calc: diag adjusted from 1.59766e+07 to 1.59766e+07 due to act coeff
|
|
--- O2 1.2423E-68 0.0000E+00 3.2035E-01 | Skipped: IC = 0 and DG >0: 3.203E-01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1213E-01 2.1227E-01 1.3964E-04 | Normal Major Calc
|
|
--- H2O 1 9.7474E-02 9.7210E-02-2.6373E-04 | Normal Major Calc
|
|
--- NaCl 0 4.0131E-32 4.0131E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.8571E-09 1.8429E-09-1.4229E-11 | Normal Major Calc
|
|
--- H2 1 1.8777E-07 1.8741E-07-3.6038E-10 | Normal Major Calc
|
|
--- O2 0 1.2423E-68 1.2423E-68 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7879E+00 4.7877E+00-1.3964E-04 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9025E+00 1.9028E+00 2.6373E-04 |
|
|
--- Cl- c 2.1213E-01 2.1227E-01 1.3964E-04 |
|
|
--- OH- c 1.8571E-09 1.8429E-09-1.4229E-11 |
|
|
--- OH c 3.7555E-07 3.7483E-07-7.2077E-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 = -1.2128673452792E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458713E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.04454e-06
|
|
--- subroutine FORCE: End Slope = -1.39417e-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) 4.787871E+00 4.787731E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306930E+01 -2.306924E+01
|
|
--- H2O(L) 1.902526E+00 1.902789E+00 -1.240030E+02 -1.240032E+02
|
|
--- Cl- 2.121293E-01 2.122690E-01 -7.237866E+01 -7.237772E+01
|
|
--- OH- 1.857128E-09 1.842900E-09 -1.088209E+02 -1.088287E+02
|
|
--- OH 3.755481E-07 3.748273E-07 -1.076923E+02 -1.076942E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082241E+02 -5.082240E+02
|
|
--- Na+ 1 2.121293E-01 2.122690E-01 -1.021405E+02 -1.021396E+02 -2.385952E-03 -5.028783E-04
|
|
--- H2O 1 9.747411E-02 9.721038E-02 -1.240003E+02 -1.240029E+02 2.697318E-03 2.623733E-04
|
|
--- NaCl 0 4.013143E-32 4.013143E-32 -1.745135E+02 -1.745134E+02 3.298479E-03 3.362846E-03
|
|
--- H+ 1 1.857128E-09 1.842900E-09 -1.516675E+01 -1.517345E+01 1.532344E-02 1.049605E-03
|
|
--- H2 1 1.877740E-07 1.874137E-07 -3.261562E+01 -3.261748E+01 5.757729E-03 6.075975E-04
|
|
--- O2 0 1.242299E-68 1.242299E-68 -1.824429E+02 -1.824428E+02 3.203491E-01 3.274203E-01
|
|
--- Norms of Delta G(): 1.309678E-01 1.336769E-01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3273272E+00
|
|
--- air = 4.0972109E+00
|
|
--- NaCl(S) = 4.7877310E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673452792E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458713E+03
|
|
--- Increment counter increased, step is accepted: 38
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 38, Iterations since last evaluation of optimal basis = 30 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1227E-01 2.9440E-05 -5.0288E-04 | Normal calc: diag adjusted from 7.7033 to 17.0816 due to act coeff
|
|
--- H2O 9.7210E-02 -2.5584E-05 2.6237E-04 | Normal calc: diag adjusted from 10.1388 to 10.2555 due to act coeff
|
|
--- NaCl 4.0131E-32 0.0000E+00 3.3628E-03 | Skipped: IC = 0 and DG >0: 3.363E-03
|
|
--- H+ 1.8429E-09 -9.6716E-13 1.0496E-03 | Normal calc: diag adjusted from 1.08525e+09 to 1.08525e+09 due to act coeff
|
|
--- H2 1.8741E-07 -3.7957E-11 6.0760E-04 | Normal calc: diag adjusted from 1.60074e+07 to 1.60074e+07 due to act coeff
|
|
--- O2 1.2423E-68 0.0000E+00 3.2742E-01 | Skipped: IC = 0 and DG >0: 3.274E-01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1227E-01 2.1230E-01 2.9440E-05 | Normal Major Calc
|
|
--- H2O 1 9.7210E-02 9.7185E-02-2.5584E-05 | Normal Major Calc
|
|
--- NaCl 0 4.0131E-32 4.0131E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.8429E-09 1.8419E-09-9.6716E-13 | Normal Major Calc
|
|
--- H2 1 1.8741E-07 1.8738E-07-3.7957E-11 | Normal Major Calc
|
|
--- O2 0 1.2423E-68 1.2423E-68 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-2.9440E-05 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 2.5584E-05 |
|
|
--- Cl- c 2.1227E-01 2.1230E-01 2.9440E-05 |
|
|
--- OH- c 1.8429E-09 1.8419E-09-9.6716E-13 |
|
|
--- OH c 3.7483E-07 3.7475E-07-7.5915E-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 = -1.2128673458713E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458835E+03
|
|
--- subroutine FORCE: Beginning Slope = -2.15172e-08
|
|
--- subroutine FORCE: End Slope = -2.87008e-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) 4.787731E+00 4.787702E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306924E+01 -2.306923E+01
|
|
--- H2O(L) 1.902789E+00 1.902815E+00 -1.240032E+02 -1.240032E+02
|
|
--- Cl- 2.122690E-01 2.122984E-01 -7.237772E+01 -7.237749E+01
|
|
--- OH- 1.842900E-09 1.841933E-09 -1.088287E+02 -1.088292E+02
|
|
--- OH 3.748273E-07 3.747514E-07 -1.076942E+02 -1.076943E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- Na+ 1 2.122690E-01 2.122984E-01 -1.021396E+02 -1.021393E+02 -5.028783E-04 -4.876714E-05
|
|
--- H2O 1 9.721038E-02 9.718480E-02 -1.240029E+02 -1.240032E+02 2.623733E-04 5.606628E-05
|
|
--- NaCl 0 4.013143E-32 4.013143E-32 -1.745134E+02 -1.745134E+02 3.362846E-03 3.369090E-03
|
|
--- H+ 1 1.842900E-09 1.841933E-09 -1.517345E+01 -1.517372E+01 1.049605E-03 3.070894E-04
|
|
--- H2 1 1.874137E-07 1.873757E-07 -3.261748E+01 -3.261767E+01 6.075975E-04 1.199957E-04
|
|
--- O2 0 1.242299E-68 1.242299E-68 -1.824428E+02 -1.824428E+02 3.274203E-01 3.281105E-01
|
|
--- Norms of Delta G(): 1.336769E-01 1.339577E-01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274116E+00
|
|
--- air = 4.0971854E+00
|
|
--- NaCl(S) = 4.7877016E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458713E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458835E+03
|
|
--- Increment counter increased, step is accepted: 39
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 39, Iterations since last evaluation of optimal basis = 31 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1230E-01 2.8551E-06 -4.8767E-05 | Normal calc: diag adjusted from 7.70206 to 17.0806 due to act coeff
|
|
--- H2O 9.7185E-02 -5.4655E-06 5.6066E-05 | Normal calc: diag adjusted from 10.1415 to 10.2582 due to act coeff
|
|
--- NaCl 4.0131E-32 0.0000E+00 3.3691E-03 | Skipped: IC = 0 and DG >0: 3.369E-03
|
|
--- H+ 1.8419E-09 -2.8282E-13 3.0709E-04 | Normal calc: diag adjusted from 1.08582e+09 to 1.08582e+09 due to act coeff
|
|
--- H2 1.8738E-07 -7.4948E-12 1.2000E-04 | Normal calc: diag adjusted from 1.60106e+07 to 1.60106e+07 due to act coeff
|
|
--- O2 1.2423E-68 0.0000E+00 3.2811E-01 | Skipped: IC = 0 and DG >0: 3.281E-01
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1230E-01 2.1230E-01 2.8551E-06 | Normal Major Calc
|
|
--- H2O 1 9.7185E-02 9.7179E-02-5.4655E-06 | Normal Major Calc
|
|
--- NaCl 0 4.0131E-32 3.9996E-32-1.3498E-34 | minor species alternative calc
|
|
--- H+ 1 1.8419E-09 1.8416E-09-2.8282E-13 | Normal Major Calc
|
|
--- H2 1 1.8738E-07 1.8737E-07-7.4948E-12 | Normal Major Calc
|
|
--- O2 0 1.2423E-68 8.9481E-69-3.4749E-69 | minor species alternative calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-2.8551E-06 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 5.4655E-06 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01 2.8551E-06 |
|
|
--- OH- c 1.8419E-09 1.8416E-09-2.8282E-13 |
|
|
--- OH c 3.7475E-07 3.7474E-07-1.4990E-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 = -1.2128673458835E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -4.45667e-10
|
|
--- subroutine FORCE: End Slope = -5.94674e-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) 4.787702E+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) 1.902815E+00 1.902820E+00 -1.240032E+02 -1.240033E+02
|
|
--- Cl- 2.122984E-01 2.123012E-01 -7.237749E+01 -7.237747E+01
|
|
--- OH- 1.841933E-09 1.841650E-09 -1.088292E+02 -1.088294E+02
|
|
--- OH 3.747514E-07 3.747364E-07 -1.076943E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- Na+ 1 2.122984E-01 2.123012E-01 -1.021393E+02 -1.021393E+02 -4.876714E-05 -1.041579E-05
|
|
--- H2O 1 9.718480E-02 9.717933E-02 -1.240032E+02 -1.240032E+02 5.606628E-05 5.439408E-06
|
|
--- NaCl 0 4.013143E-32 3.999645E-32 -1.745134E+02 -1.745168E+02 3.369090E-03 1.333970E-06
|
|
--- H+ 1 1.841933E-09 1.841650E-09 -1.517372E+01 -1.517385E+01 3.070894E-04 2.246188E-05
|
|
--- H2 1 1.873757E-07 1.873682E-07 -3.261767E+01 -3.261771E+01 1.199957E-04 1.255732E-05
|
|
--- O2 0 1.242299E-68 8.948073E-69 -1.824428E+02 -1.827709E+02 3.281105E-01 1.474378E-04
|
|
--- Norms of Delta G(): 1.339577E-01 6.129163E-05
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274228E+00
|
|
--- air = 4.0971799E+00
|
|
--- NaCl(S) = 4.7876988E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458835E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 40
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 40, Iterations since last evaluation of optimal basis = 32 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1230E-01 6.0981E-07 -1.0416E-05 | Normal calc: diag adjusted from 7.70194 to 17.0805 due to act coeff
|
|
--- H2O 9.7179E-02 -5.3022E-07 5.4394E-06 | Normal calc: diag adjusted from 10.1421 to 10.2588 due to act coeff
|
|
--- NaCl 3.9996E-32 0.0000E+00 1.3340E-06 | Skipped: IC = 0 and DG >0: 1.334E-06
|
|
--- H+ 1.8416E-09 -2.0683E-14 2.2462E-05 | Normal calc: diag adjusted from 1.08598e+09 to 1.08598e+09 due to act coeff
|
|
--- H2 1.8737E-07 -7.8428E-13 1.2557E-05 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff
|
|
--- O2 8.9481E-69 0.0000E+00 1.4744E-04 | Skipped: IC = 0 and DG >0: 1.474E-04
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1230E-01 2.1230E-01 6.0981E-07 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02-5.3022E-07 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.8416E-09 1.8416E-09-2.0683E-14 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07-7.8428E-13 | Normal Major Calc
|
|
--- O2 0 8.9481E-69 8.9481E-69 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-6.0981E-07 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 5.3022E-07 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01 6.0981E-07 |
|
|
--- OH- c 1.8416E-09 1.8416E-09-2.0683E-14 |
|
|
--- OH c 3.7474E-07 3.7473E-07-1.5686E-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 = -9.23569e-12
|
|
--- subroutine FORCE: End Slope = -1.23234e-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 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123012E-01 2.123019E-01 -7.237747E+01 -7.237747E+01
|
|
--- OH- 1.841650E-09 1.841629E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747364E-07 3.747348E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- Na+ 1 2.123012E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -1.041579E-05 -1.010450E-06
|
|
--- H2O 1 9.717933E-02 9.717880E-02 -1.240032E+02 -1.240033E+02 5.439408E-06 1.162096E-06
|
|
--- NaCl 0 3.999645E-32 3.999645E-32 -1.745168E+02 -1.745168E+02 1.333970E-06 1.463381E-06
|
|
--- H+ 1 1.841650E-09 1.841629E-09 -1.517385E+01 -1.517386E+01 2.246188E-05 6.365793E-06
|
|
--- H2 1 1.873682E-07 1.873674E-07 -3.261771E+01 -3.261772E+01 1.255732E-05 2.486952E-06
|
|
--- O2 0 8.948073E-69 8.948073E-69 -1.827709E+02 -1.827709E+02 1.474378E-04 1.616940E-04
|
|
--- Norms of Delta G(): 6.129163E-05 6.607591E-05
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274245E+00
|
|
--- air = 4.0971794E+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: 41
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 41, Iterations since last evaluation of optimal basis = 33 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1230E-01 5.9158E-08 -1.0105E-06 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff
|
|
--- H2O 9.7179E-02 -1.1328E-07 1.1621E-06 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff
|
|
--- NaCl 3.9996E-32 0.0000E+00 1.4634E-06 | Skipped: IC = 0 and DG >0: 1.463E-06
|
|
--- H+ 1.8416E-09 -5.8617E-15 6.3658E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2 1.8737E-07 -1.5532E-13 2.4870E-06 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff
|
|
--- O2 8.9481E-69 0.0000E+00 1.6169E-04 | Skipped: IC = 0 and DG >0: 1.617E-04
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1230E-01 2.1230E-01 5.9158E-08 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02-1.1328E-07 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.8416E-09 1.8416E-09-5.8617E-15 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07-1.5532E-13 | Normal Major Calc
|
|
--- O2 0 8.9481E-69 8.9481E-69 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-5.9158E-08 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 1.1328E-07 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01 5.9158E-08 |
|
|
--- OH- c 1.8416E-09 1.8416E-09-5.8617E-15 |
|
|
--- OH c 3.7473E-07 3.7473E-07-3.1065E-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 = -1.91416e-13
|
|
--- subroutine FORCE: End Slope = -2.55413e-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
|
|
--- Cl- 2.123019E-01 2.123019E-01 -7.237747E+01 -7.237746E+01
|
|
--- OH- 1.841629E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747348E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -1.010450E-06 -2.158741E-07
|
|
--- H2O 1 9.717880E-02 9.717869E-02 -1.240033E+02 -1.240033E+02 1.162096E-06 1.127375E-07
|
|
--- NaCl 0 3.999645E-32 3.999645E-32 -1.745168E+02 -1.745168E+02 1.463381E-06 1.491029E-06
|
|
--- H+ 1 1.841629E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 6.365793E-06 4.658105E-07
|
|
--- H2 1 1.873674E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.486952E-06 2.602471E-07
|
|
--- O2 0 8.948073E-69 8.948073E-69 -1.827709E+02 -1.827709E+02 1.616940E-04 1.647496E-04
|
|
--- Norms of Delta G(): 6.607591E-05 6.726194E-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: 42
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 42, Iterations since last evaluation of optimal basis = 34 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1230E-01 1.2639E-08 -2.1587E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff
|
|
--- H2O 9.7179E-02 -1.0989E-08 1.1274E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff
|
|
--- NaCl 3.9996E-32 0.0000E+00 1.4910E-06 | Skipped: IC = 0 and DG >0: 1.491E-06
|
|
--- H+ 1.8416E-09 -4.2892E-16 4.6581E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2 1.8737E-07 -1.6254E-14 2.6025E-07 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff
|
|
--- O2 8.9481E-69 0.0000E+00 1.6475E-04 | Skipped: IC = 0 and DG >0: 1.647E-04
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1230E-01 2.1230E-01 1.2639E-08 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02-1.0989E-08 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered
|
|
--- H+ 1 1.8416E-09 1.8416E-09-4.2892E-16 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07-1.6254E-14 | Normal Major Calc
|
|
--- O2 0 8.9481E-69 8.9481E-69 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-1.2639E-08 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 1.0989E-08 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01 1.2639E-08 |
|
|
--- OH- c 1.8416E-09 1.8416E-09-4.2892E-16 |
|
|
--- OH c 3.7473E-07 3.7473E-07-3.2508E-14 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -3.96726e-15
|
|
--- subroutine FORCE: End Slope = -5.29367e-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
|
|
--- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01
|
|
--- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -2.158741E-07 -2.094241E-08
|
|
--- H2O 1 9.717869E-02 9.717868E-02 -1.240033E+02 -1.240033E+02 1.127375E-07 2.408557E-08
|
|
--- NaCl 0 3.999645E-32 3.999645E-32 -1.745168E+02 -1.745168E+02 1.491029E-06 1.493711E-06
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 4.658105E-07 1.319376E-07
|
|
--- H2 1 1.873673E-07 1.873673E-07 -3.261772E+01 -3.261772E+01 2.602471E-07 5.154439E-08
|
|
--- O2 0 8.948073E-69 8.948073E-69 -1.827709E+02 -1.827709E+02 1.647496E-04 1.650451E-04
|
|
--- Norms of Delta G(): 6.726194E-05 6.738217E-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: 43
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: Na+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 43, Iterations since last evaluation of optimal basis = 35 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- Na+ 2.1230E-01 1.2261E-09 -2.0942E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff
|
|
--- H2O 9.7179E-02 -2.3478E-09 2.4086E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff
|
|
--- NaCl 3.9996E-32 0.0000E+00 1.4937E-06 | Skipped: IC = 0 and DG >0: 1.494E-06
|
|
--- H+ 1.8416E-09 -1.2149E-16 1.3194E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2 1.8737E-07 -3.2192E-15 5.1544E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff
|
|
--- O2 8.9481E-69 0.0000E+00 1.6505E-04 | Skipped: IC = 0 and DG >0: 1.650E-04
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- Na+ 1 2.1230E-01 2.1230E-01 1.2261E-09 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02-2.3478E-09 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32-5.9743E-38 | minor species alternative calc
|
|
--- H+ 1 1.8416E-09 1.8416E-09-1.2149E-16 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07-3.2192E-15 | Normal Major Calc
|
|
--- O2 0 8.9481E-69 8.9466E-69-1.4767E-72 | minor species alternative calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-1.2261E-09 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 2.3478E-09 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01 1.2261E-09 |
|
|
--- OH- c 1.8416E-09 1.8416E-09-1.2149E-16 |
|
|
--- OH c 3.7473E-07 3.7473E-07-6.4385E-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 = -8.22252e-17
|
|
--- subroutine FORCE: End Slope = -1.09716e-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
|
|
--- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01
|
|
--- OH- 1.841623E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 -2.094241E-08 -4.474217E-09
|
|
--- H2O 1 9.717868E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 2.408557E-08 2.336577E-09
|
|
--- NaCl 0 3.999645E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 1.493711E-06 5.730385E-10
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 1.319376E-07 9.654457E-09
|
|
--- H2 1 1.873673E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 5.154439E-08 5.393844E-09
|
|
--- O2 0 8.948073E-69 8.946597E-69 -1.827709E+02 -1.827711E+02 1.650451E-04 6.333210E-08
|
|
--- Norms of Delta G(): 6.738217E-05 2.632826E-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: 44
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved
|
|
--- Equilibrium check for minor species: CONVERGENCE achieved
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved
|
|
--- 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
|
|
Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 0
|
|
OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0
|
|
OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
|
|
CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
|
|
Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 KMolNum
|
|
H2O 9.7178675E-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 8.9465966E-69 2.1835990E-69 -1.8277E+02 KMolNum
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|ComponentID| 0 1 2 3 4 5 6 | |
|
|
| Components| NaCl(S) N2 H2O(L) Cl- OH- OH CO2 | |
|
|
NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
7 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -4.47e-09 |
|
|
8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 2.34e-09 |
|
|
9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 5.73e-10 |
|
|
10 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 9.65e-09 |
|
|
11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 5.39e-09 |
|
|
12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 6.33e-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 -7.76e-18 0 7.76e-18 0 0 | -2.73006234858E+02 |
|
|
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434163E+02 |
|
|
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676862E+02 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
TOTAL | 1.121e+01 | 2 4 0 8 5 5 -7.76e-18 0 7.76e-18 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 -7.756698217422E-18 0.000000000000E+00 2 1
|
|
Fe 0.000000000000E+00 0.000000000000E+00 0 1
|
|
E 7.756698217422E-18 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 | | -8.3553367686242E+02 |
|
|
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916078068E+01 |
|
|
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317425E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598427452E+02 |
|
|
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875436514E+01 |
|
|
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267292480E-07 |
|
|
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803868161E-05 |
|
|
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 |
|
|
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374918686E+01 |
|
|
H2O 9.7178675E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471616896E+01 |
|
|
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920825121E-06 |
|
|
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944520141603E-08 |
|
|
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423183889E-30 |
|
|
O2 8.9465966E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351789945016E-66 |
|
|
-1.2128673458838E+03
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Counters: Iterations Time (seconds)
|
|
vcs_basopt: 3 NA
|
|
vcs_TP: 44 NA
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
|
|
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
|
vcs_basopt: 3 3 NA
|
|
vcs_TP: 1 44 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
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------------- ------------ ------------
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NaCl(S) 1 1 -174.517
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NUMBER OF SUCCESSES = 1
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NUMBER OF FAILURES = 0
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