2085 lines
153 KiB
Text
2085 lines
153 KiB
Text
Unknown Cantera EOS to VCSnonideal: 45012
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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 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 N/A Mol_Num
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Cl- 0 NaCl_electrolyte N/A Mol_Num
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H+ 0 NaCl_electrolyte N/A Mol_Num
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Na+ 0 NaCl_electrolyte N/A Mol_Num
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OH- 0 NaCl_electrolyte N/A Mol_Num
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O2 1 air N/A Mol_Num
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H2 1 air N/A Mol_Num
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CO2 1 air N/A Mol_Num
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H2O 1 air N/A Mol_Num
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NaCl 1 air N/A Mol_Num
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N2 1 air N/A Mol_Num
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OH 1 air N/A Mol_Num
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NaCl(S) 2 NaCl(S) N/A 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 N/A
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air 1 0 1 Ideal Gas 7 0.000000e+00 N/A
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 N/A
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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_inest: Go find an initial estimate for the equilibrium problem
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--- call setInitialMoles
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--- Summary of current progress:
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--- Name Moles - SSGibbs
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-------------------------------------------------------------------------------------
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--- NaCl(S) 5 - -174.5
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--- N2 4 - -23.05
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--- H2O(L) 2 - -123.7
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--- H+ 0 - 0
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--- Na+ 0 - -104
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--- OH 0 - -91.49
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--- CO2 0 - -184.5
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--- H2 0 - -15.72
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--- H2O 0 - -120.3
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--- NaCl 0 - -100.8
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--- Cl- 0 - -74.21
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--- O2 0 - -24.67
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--- OH- 0 - -91.48
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- Total sum to be minimized = -1212.2
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--- seMolesLinProg Mole numbers failing element abundances
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--- seMolesLinProg Call vcs_elcorr to attempt fix
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--- vcsc_elcorr: Element abundances correction routine (m_numComponents != m_numElemConstraints)
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--- Elem_Abund: Correct Initial Final
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--- O 2.000000000000E+00 0.000000000000E+00 2.000000000000E+00
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--- H 4.000000000000E+00 0.000000000000E+00 4.000000000000E+00
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--- C 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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--- N 8.000000000000E+00 0.000000000000E+00 8.000000000000E+00
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--- Na 5.000000000000E+00 0.000000000000E+00 5.000000000000E+00
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--- Cl 5.000000000000E+00 0.000000000000E+00 5.000000000000E+00
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--- cn 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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--- Fe 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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--- E 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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--- Si 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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--- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
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--- Diff_Norm: 3.490246149173E+00 0.000000000000E+00
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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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iteration 0
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--- Summary of current progress:
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--- Name Moles - SSGibbs
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-------------------------------------------------------------------------------------
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--- NaCl(S) 0 - -174.5
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--- N2 4 - -23.05
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--- H2O(L) 2 - -123.7
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--- O2 0 - -24.67
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--- H+ 0 - 0
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--- Na+ 5 - -104
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--- CO2 0 - -184.5
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--- H2 0 - -15.72
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--- H2O 0 - -120.3
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--- NaCl 0 - -100.8
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--- Cl- 5 - -74.21
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--- OH 0 - -91.49
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--- OH- 0 - -91.48
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- Total sum to be minimized = -1230.56
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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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--- Na+ ( 5) replaces NaCl(S) ( 0) as component 0
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--- Cl- ( 5) replaces N2 ( 4) as component 1
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--- N2 ( 4) replaces H2O(L) ( 2) as component 2
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--- H2O(L) ( 2) replaces O2 ( 0) as component 3
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--- OH ( 0) replaces H+ ( 0) as component 4
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--- H+ ( 0) replaces NaCl(S) ( 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 5 4 2 0 0 0
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--- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH H+ CO2
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--- 7 H2 | 0| -0.00 -0.00 -0.00 -2.00 2.00 -0.00 -0.00
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--- 8 H2O | 0| -0.00 -0.00 -0.00 -1.00 -0.00 -0.00 -0.00
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--- 9 NaCl | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00
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--- 10 O2 | 0| -0.00 -0.00 -0.00 2.00 -4.00 -0.00 -0.00
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--- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00
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--- 12 OH- | 0| -0.00 -0.00 -0.00 -1.00 -0.00 1.00 -0.00
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-----------------------------------------------------------------------------
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iteration 1
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--- Summary of current progress:
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--- Name Moles - SSGibbs
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-------------------------------------------------------------------------------------
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--- Na+ 5 - -104
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--- Cl- 5 - -74.21
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--- N2 4 - -23.05
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--- H2O(L) 2 - -123.7
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--- OH 0 - -91.49
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--- H+ 0 - 0
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--- CO2 0 - -184.5
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--- H2 0 - -15.72
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--- H2O 0 - -120.3
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--- NaCl 0 - -100.8
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--- O2 0 - -24.67
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--- NaCl(S) 0 - -174.5
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--- OH- 0 - -91.48
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- 0 - 0
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--- Total sum to be minimized = -1230.56
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--- vcs_inest: Mole Numbers returned from linear programming (vcs_inest initial guess):
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--- vcs_inest: SPECIES MOLE_NUMBER -SS_ChemPotential
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--- vcs_inest: Na+ 5 104
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--- vcs_inest: Cl- 5 74.2
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--- vcs_inest: N2 4 23
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--- vcs_inest: H2O(L) 2 124
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--- vcs_inest: OH 0 91.5
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--- vcs_inest: H+ 0 -0
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--- vcs_inest: CO2 0 184
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--- vcs_inest: H2 0 15.7
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--- vcs_inest: H2O 0 120
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--- vcs_inest: NaCl 0 101
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--- vcs_inest: O2 0 24.7
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--- vcs_inest: NaCl(S) 0 175
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--- vcs_inest: OH- 0 91.5
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--- vcs_inest: Element Abundance Agreement returned from linear programming (vcs_inest initial guess):
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--- vcs_inest: Element Goal Actual
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--- vcs_inest: O 2 2
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--- vcs_inest: H 4 4
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--- vcs_inest: C 0 0
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--- vcs_inest: N 8 8
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--- vcs_inest: Na 5 5
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--- vcs_inest: Cl 5 5
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--- vcs_inest: cn_NaCl_e 0 0
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--- vcs_inest: Fe 0 0
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--- vcs_inest: Si 0 0
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--- vcs_inest: Ca 0 0
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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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--- Na+ | 0 0 0 0 1 0 1 0 -1 0 0
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--- Cl- | 0 0 0 0 0 1 -1 0 1 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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--- OH | 1 1 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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--- 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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--- O2 | 2 0 0 0 0 0 0 0 0 0 0
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--- NaCl(S) | 0 0 0 0 1 1 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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--- Na+ ( 5) remains as component 0
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--- Cl- ( 5) remains as component 1
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--- N2 ( 4) remains as component 2
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--- H2O(L) ( 2) remains as component 3
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--- OH- ( 1e-30) replaces OH ( 1e-30) as component 4
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--- CO2 ( 1e-30) replaces H+ ( 1e-30) as component 5
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--- H2 ( 1e-30) replaces H+ ( 1e-30) 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 5 4 2 1e-30 1e-30 1e-30
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--- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH- CO2 H2
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--- 7 H+ | 1e-30| -0.00 -0.00 -0.00 -1.00 1.00 0.00 0.00
|
|
--- 8 H2O | 1e-30| -0.00 -0.00 -0.00 -1.00 -0.00 0.00 0.00
|
|
--- 9 NaCl | 1e-30| -1.00 -1.00 -0.00 0.00 -0.00 0.00 0.00
|
|
--- 10 O2 | 1e-30| -0.00 -0.00 -0.00 -2.00 -0.00 0.00 2.00
|
|
--- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 0.00 0.00
|
|
--- 12 OH | 1e-30| -0.00 -0.00 -0.00 -1.00 -0.00 0.00 0.50
|
|
-----------------------------------------------------------------------------
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- vcs_inest: Na+ fe* = -104.85 ff = -103.98
|
|
--- vcs_inest: Cl- fe* = -75.09 ff = -74.214
|
|
--- vcs_inest: N2 fe* = -23.045 ff = -23.045
|
|
--- vcs_inest: H2O(L) fe* = -125.51 ff = -123.72
|
|
--- vcs_inest: OH- fe* = -163.05 ff = -91.483
|
|
--- vcs_inest: CO2 fe* = -254.92 ff = -184.45
|
|
--- vcs_inest: H2 fe* = -86.181 ff = -15.717
|
|
--- vcs_inest: H+ fe* = 0 ff = 0 dg* = -37.539
|
|
--- vcs_inest: H2O fe* = -120.26 ff = -120.26 dg* = 5.2455
|
|
--- vcs_inest: NaCl fe* = -100.81 ff = -100.81 dg* = 79.131
|
|
--- vcs_inest: O2 fe* = -24.674 ff = -24.674 dg* = 53.979
|
|
--- vcs_inest: NaCl(S) fe* = -174.52 ff = -174.52 dg* = 5.4241
|
|
--- vcs_inest: OH fe* = -91.487 ff = -91.487 dg* = -9.0703
|
|
--- vcs_inest: direction (Na+ ) = -8.28614e-26
|
|
--- vcs_inest: direction (Cl- ) = -8.28614e-26
|
|
--- vcs_inest: direction (N2 ) = 0
|
|
--- vcs_inest: direction (H2O(L) ) = -2.81169e+17
|
|
--- vcs_inest: direction (OH- ) = 2.81169e+17
|
|
--- vcs_inest: direction (CO2 ) = 0
|
|
--- vcs_inest: direction (H2 ) = 43466.7
|
|
--- vcs_inest: direction (H+ ) = 2.81169e+17
|
|
--- vcs_inest: direction (H2O ) = 0.0527108
|
|
--- vcs_inest: direction (NaCl ) = 8.28614e-26
|
|
--- vcs_inest: direction (O2 ) = 3.60859e-23
|
|
--- vcs_inest: direction (NaCl(S) ) = 0 (ssPhase doesn't exist -> stability not checked)
|
|
--- vcs_inest: direction (OH ) = 86933.4
|
|
--- Subroutine vcs_dfe called for all species
|
|
--- Subroutine vcs_dfe called for all species
|
|
--- vcs_inest: Final Mole Numbers produced by inest:
|
|
--- vcs_inest: SPECIES MOLE_NUMBER
|
|
--- vcs_inest: Na+ 5
|
|
--- vcs_inest: Cl- 5
|
|
--- vcs_inest: N2 4
|
|
--- vcs_inest: H2O(L) 1.87965
|
|
--- vcs_inest: OH- 0.120348
|
|
--- vcs_inest: CO2 1e-30
|
|
--- vcs_inest: H2 1.8605e-14
|
|
--- vcs_inest: H+ 0.120348
|
|
--- vcs_inest: H2O 2.25617e-20
|
|
--- vcs_inest: NaCl 3.5467e-44
|
|
--- vcs_inest: O2 1.54458e-41
|
|
--- vcs_inest: NaCl(S) 0
|
|
--- vcs_inest: OH 3.721e-14
|
|
--- vcs_inest: Initial guess failed element abundances
|
|
--- vcs_inest: Call vcs_elcorr to attempt fix
|
|
--- vcsc_elcorr: Element abundances correction routine (m_numComponents != m_numElemConstraints)
|
|
--- Elem_Abund: Correct Initial Final
|
|
--- O 2.000000000000E+00 2.000000000000E+00 2.000000000000E+00
|
|
--- H 4.000000000000E+00 4.000000000000E+00 4.000000000000E+00
|
|
--- C 0.000000000000E+00 1.000000000000E-30 0.000000000000E+00
|
|
--- N 8.000000000000E+00 8.000000000000E+00 8.000000000000E+00
|
|
--- Na 5.000000000000E+00 5.000000000000E+00 5.000000000000E+00
|
|
--- Cl 5.000000000000E+00 5.000000000000E+00 5.000000000000E+00
|
|
--- cn 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
--- Fe 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
--- E 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
--- Si 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
--- Ca 0.000000000000E+00 0.000000000000E+00 0.000000000000E+00
|
|
--- Diff_Norm: 3.015113445778E-31 0.000000000000E+00
|
|
--- vcs_inest: Initial guess now satisfies element abundances
|
|
--- vcs_inest: Total Dimensionless Gibbs Free Energy = -1.2474176E+03
|
|
VCS CALCULATION METHOD
|
|
|
|
MultiPhase Object
|
|
|
|
|
|
13 SPECIES
|
|
11 ELEMENTS
|
|
7 COMPONENTS
|
|
3 PHASES
|
|
PRESSURE 101325 Pa
|
|
TEMPERATURE 298.150 K
|
|
PHASE1 INERTS 0.000
|
|
PHASE2 INERTS 0.000
|
|
|
|
ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
|
|
|
|
O 2.000000000000E+00 2.000000000000E+00 0
|
|
H 4.000000000000E+00 4.000000000000E+00 0
|
|
C 0.000000000000E+00 0.000000000000E+00 0
|
|
N 8.000000000000E+00 8.000000000000E+00 0
|
|
Na 5.000000000000E+00 5.000000000000E+00 0
|
|
Cl 5.000000000000E+00 5.000000000000E+00 0
|
|
cn 0.000000000000E+00 0.000000000000E+00 2
|
|
Fe 0.000000000000E+00 0.000000000000E+00 0
|
|
E 0.000000000000E+00 0.000000000000E+00 1
|
|
Si 0.000000000000E+00 0.000000000000E+00 0
|
|
Ca 0.000000000000E+00 0.000000000000E+00 0
|
|
|
|
MODIFIED LINEAR PROGRAMMING ESTIMATE OF EQUILIBRIUM - forced
|
|
Stan. Chem. Pot. in J/kmol
|
|
|
|
SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
|
|
|
|
O H C N Na Cl cn Fe E Si Ca SI(I)
|
|
Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 5.00000E+00 Mol_Num
|
|
Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 5.00000E+00 Mol_Num
|
|
N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num
|
|
H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 1.87965E+00 Mol_Num
|
|
OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 1.20348E-01 Mol_Num
|
|
CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num
|
|
H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 1.86050E-14 Mol_Num
|
|
H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 1.20348E-01 Mol_Num
|
|
H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 2.25617E-20 Mol_Num
|
|
NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 3.54670E-44 Mol_Num
|
|
O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 1.54458E-41 Mol_Num
|
|
NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 0.00000E+00 Mol_Num
|
|
OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 3.72100E-14 Mol_Num
|
|
--- Subroutine vcs_dfe called for all species
|
|
-----------------------------------------------------------------------------
|
|
--- 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
|
|
--- Na+ | 0 0 0 0 1 0 1 0 -1 0 0
|
|
--- Cl- | 0 0 0 0 0 1 -1 0 1 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
|
|
--- CO2 | 2 0 1 0 0 0 0 0 0 0 0
|
|
--- H2 | 0 2 0 0 0 0 0 0 0 0 0
|
|
--- H+ | 0 1 0 0 0 0 1 0 -1 0 0
|
|
--- H2O | 1 2 0 0 0 0 0 0 0 0 0
|
|
--- NaCl | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- O2 | 2 0 0 0 0 0 0 0 0 0 0
|
|
--- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- OH | 1 1 0 0 0 0 0 0 0 0 0
|
|
|
|
--- Na+ ( 5) remains as component 0
|
|
--- Cl- ( 5) remains as component 1
|
|
--- N2 ( 4) remains as component 2
|
|
--- H2O(L) ( 1.9) remains as component 3
|
|
--- OH- ( 0.12) remains as component 4
|
|
--- OH ( 3.7e-14) replaces CO2 ( 0) as component 5
|
|
--- CO2 ( 0) replaces H2 ( 1.9e-14) as component 6
|
|
--- Total number of components found = 7 (ne = 11)
|
|
--- Components: 0 1 2 3 4 5 6
|
|
--- Components Moles: 5 5 4 1.88 0.12 3.72e-14 0
|
|
--- NonComponent| Moles | Na+ Cl- N2 H2O(L) OH- OH CO2
|
|
--- 7 H+ | 0.12| -0.00 -0.00 -0.00 -1.00 1.00 -0.00 -0.00
|
|
--- 8 H2O | 2.26e-20| -0.00 -0.00 -0.00 -1.00 -0.00 -0.00 -0.00
|
|
--- 9 NaCl | 3.55e-44| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|
--- 10 O2 | 1.54e-41| -0.00 -0.00 -0.00 2.00 -0.00 -4.00 -0.00
|
|
--- 11 NaCl(S) | 0| -1.00 -1.00 -0.00 0.00 -0.00 -0.00 -0.00
|
|
--- 12 H2 | 1.86e-14| -0.00 -0.00 -0.00 -2.00 -0.00 2.00 -0.00
|
|
-----------------------------------------------------------------------------
|
|
--- MAJOR-MINOR decision is reavaluated: All species are minor except for:
|
|
--- Major Species : H+
|
|
--- Zeroed-SS Phase Species: NaCl(S)
|
|
--- Major Species : H2
|
|
---
|
|
--- Element Abundance check passed
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 0, Iterations since last evaluation of optimal basis = 0 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.2035E-01 -1.2035E-01 1.2434E+02 | Delta damped from -21.851 to -0.120348 due to component 4 ( OH-) going neg
|
|
--- H2O 2.2562E-20 0.0000E+00 3.1714E+01 | Skipped: IC = 0 and DG >0: 3.171E+01
|
|
--- NaCl 3.5467E-44 3.4897E-42 -9.8394E+01 | Normal Calc
|
|
--- O2 1.5446E-41 3.4057E-40 -2.2050E+01 | Normal Calc
|
|
--- NaCl(S) 0.0000E+00 5.0000E+00 -7.0667E+01 | Delta damped from 176.667 to 5 due to component 0 ( Na+) going neg
|
|
--- H2 1.8605E-14 -1.8605E-14 1.0089E+02 | Delta damped from -6.2569e-13 to -1.8605e-14 due to component 5 ( OH) going neg
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.2035E-01 1.2035E-02-1.0831E-01 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 0 2.2562E-20 2.2562E-30-2.2562E-20 | minor species alternative calc
|
|
--- NaCl 0 3.5467E-44 4.0000E-04 4.0000E-04 | minor species alternative calc
|
|
--- O2 0 1.5446E-41 5.8190E-32 5.8190E-32 | minor species alternative calc
|
|
--- Zeroed species changed to major: NaCl(S)
|
|
--- NaCl(S) 1 0.0000E+00 5.0000E-02 5.0000E-02 | Born:IC=-1 to IC=1:DG=-7.0667E+01
|
|
--- H2 1 1.8605E-14 1.8605E-15-1.6744E-14 | initial nonpos kmoles= 0.000E+00
|
|
--- Na+ c 5.0000E+00 4.9496E+00-5.0400E-02 |
|
|
--- Cl- c 5.0000E+00 4.9496E+00-5.0400E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.8797E+00 1.9880E+00 1.0831E-01 |
|
|
--- OH- c 1.2035E-01 1.2035E-02-1.0831E-01 |
|
|
--- OH c 3.7210E-14 3.7210E-15-3.3489E-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 = -9.9366705866970E+02
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.0101404441423E+03
|
|
--- subroutine FORCE: Beginning Slope = -17.0406
|
|
--- subroutine FORCE: End Slope = -16.2472
|
|
--- 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
|
|
--- Na+ 5.000000E+00 4.949600E+00 -6.616232E+01 -6.651394E+01
|
|
--- Cl- 5.000000E+00 4.949600E+00 -3.768766E+01 -3.686990E+01
|
|
--- N2 4.000000E+00 4.000000E+00 -2.304522E+01 -2.304532E+01
|
|
--- H2O(L) 1.879652E+00 1.987965E+00 -1.986003E+02 -1.994452E+02
|
|
--- OH- 1.203483E-01 1.203483E-02 -9.196202E+01 -9.656442E+01
|
|
--- OH 3.720999E-14 3.720999E-15 -1.237955E+02 -1.260982E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082000E+02 -5.082001E+02
|
|
--- H+ 1 1.203483E-01 1.203483E-02 1.770351E+01 1.425959E+01 1.243418E+02 1.171404E+02
|
|
--- H2O 0 2.256174E-20 2.256173E-30 -1.668861E+02 -1.899120E+02 3.171423E+01 9.533195E+00
|
|
--- NaCl 0 3.546703E-44 4.000000E-04 -2.022440E+02 -1.100204E+02 -9.839401E+01 -6.636575E+00
|
|
--- O2 0 1.544580E-41 5.819043E-32 -1.200312E+02 -9.798165E+01 -2.204965E+01 7.520803E+00
|
|
--- NaCl(S) 1 0.000000E+00 5.000000E-02 -1.745168E+02 -1.745168E+02 -7.066681E+01 -7.113295E+01
|
|
--- H2 1 1.860500E-14 1.860500E-15 -4.871886E+01 -5.102155E+01 1.008907E+02 9.567244E+01
|
|
--- Norms of Delta G(): 8.347351E+01 6.846711E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 1.1911235E+01
|
|
--- air = 4.0004000E+00
|
|
--- NaCl(S) = 5.0000000E-02
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -9.9366705866970E+02
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.0101404441423E+03
|
|
--- Increment counter increased, step is accepted: 1
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 1, Iterations since last evaluation of optimal basis = 1 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.2035E-02 -1.2035E-02 1.1714E+02 | Delta damped from -0.84723 to -0.0120348 due to component 4 ( OH-) going neg
|
|
--- H2O 2.2562E-30 0.0000E+00 9.5332E+00 | Skipped: IC = 0 and DG >0: 9.533E+00
|
|
--- NaCl 4.0000E-04 2.6545E-03 -6.6366E+00 | Normal calc: diag adjusted from 2499.82 to 2500.15 due to act coeff
|
|
--- O2 5.8190E-32 0.0000E+00 7.5208E+00 | Skipped: IC = 0 and DG >0: 7.521E+00
|
|
--- NaCl(S) 5.0000E-02 4.9496E+00 -7.1133E+01 | Delta damped from 176.04 to 4.9496 due to component 0 ( Na+) going neg
|
|
--- H2 1.8605E-15 -1.8605E-15 9.5672E+01 | Delta damped from -5.93329e-14 to -1.8605e-15 due to component 5 ( OH) going neg
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.2035E-02 1.2035E-03-1.0831E-02 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 0 2.2562E-30 2.2562E-30 0.0000E+00 | minor species not considered
|
|
--- NaCl 0 4.0000E-04 4.0000E-04 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-32 5.8190E-32 0.0000E+00 | minor species not considered
|
|
--- NaCl(S) 1 5.0000E-02 4.9996E+00 4.9496E+00 | Normal Major Calc
|
|
--- H2 1 1.8605E-15 1.8605E-16-1.6744E-15 | initial nonpos kmoles= 0.000E+00
|
|
--- Na+ c 4.9496E+00 0.0000E+00-4.9496E+00 |
|
|
--- Cl- c 4.9496E+00 0.0000E+00-4.9496E+00 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9880E+00 1.9988E+00 1.0831E-02 |
|
|
--- OH- c 1.2035E-02 1.2035E-03-1.0831E-02 |
|
|
--- OH c 3.7210E-15 3.7210E-16-3.3489E-15 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Reduction in step size due to component Na+ going negative = 9.900E-01
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2124268011438E+03
|
|
--- subroutine FORCE: Beginning Slope = -349.815
|
|
--- subroutine FORCE: End Slope = 18.7329
|
|
--- subroutine FORCE produced a damping factor = 0.949171
|
|
--- subroutine FORCE adjusted the mole numbers, AL = 0.949
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- subroutine FORCE: Adj End Slope = -6.16669
|
|
-----------------------------------------------------
|
|
--- FORCER SUBROUTINE changed the solution:
|
|
--- SPECIES Status INIT MOLES TENT_MOLES FINAL KMOLES INIT_DEL_G/RT TENT_DEL_G/RT FINAL_DELTA_G/RT
|
|
--- Na+ 4.949600E+00 4.949600E-02 2.985626E-01
|
|
--- Cl- 4.949600E+00 4.949600E-02 2.985626E-01
|
|
--- N2 4.000000E+00 4.000000E+00 4.000000E+00
|
|
--- H2O(L) 1.987965E+00 1.998688E+00 1.998143E+00
|
|
--- OH- 1.203483E-02 1.311797E-03 1.856836E-03
|
|
--- OH 3.720999E-15 4.055889E-16 5.741074E-16
|
|
--- CO2 0.000000E+00 0.000000E+00 0.000000E+00
|
|
--- H+ 1 1.203483E-02 1.311797E-03 1.856836E-03 1.171404E+02 2.505040E+01 2.848203E+01
|
|
--- H2O 0 2.256173E-30 2.256173E-30 2.256173E-30 9.533195E+00 -6.614788E+01 -6.575075E+01
|
|
--- NaCl 0 4.000000E-04 4.000000E-04 4.000000E-04 -6.636575E+00 6.837415E+01 6.330022E+01
|
|
--- O2 0 5.819043E-32 5.819043E-32 5.819043E-32 7.520803E+00 1.677486E+02 1.655644E+02
|
|
--- NaCl(S) 1 5.000000E-02 4.950104E+00 4.701037E+00 -7.113295E+01 3.877769E+00 -1.196154E+00
|
|
--- H2 1 1.860500E-15 2.027945E-16 2.870537E-16 9.567244E+01 -6.233892E+01 -6.050224E+01
|
|
Norms of Delta G(): 6.846711E+01 8.186863E+01
|
|
Total kmoles of gas = 1.1911235E+01
|
|
Total kmoles of liquid = 4.0004000E+00
|
|
Total New Dimensionless Gibbs Free Energy = -1.2126519632201E+03
|
|
-----------------------------------------------------
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- Na+ 4.949600E+00 2.985626E-01 -6.651394E+01 -1.015409E+02
|
|
--- Cl- 4.949600E+00 2.985626E-01 -3.686990E+01 -7.177977E+01
|
|
--- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01
|
|
--- H2O(L) 1.987965E+00 1.998143E+00 -1.994452E+02 -1.241613E+02
|
|
--- OH- 1.203483E-02 1.856836E-03 -9.656442E+01 -9.501463E+01
|
|
--- OH 3.720999E-15 5.741074E-16 -1.260982E+02 -1.279672E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02
|
|
--- H+ 1 1.203483E-02 1.856836E-03 1.425959E+01 -6.646137E-01 1.171404E+02 2.848203E+01
|
|
--- H2O 0 2.256173E-30 2.256173E-30 -1.899120E+02 -1.899120E+02 9.533195E+00 -6.575075E+01
|
|
--- NaCl 0 4.000000E-04 4.000000E-04 -1.100204E+02 -1.100204E+02 -6.636575E+00 6.330022E+01
|
|
--- O2 0 5.819043E-32 5.819043E-32 -9.798165E+01 -9.798165E+01 7.520803E+00 1.655644E+02
|
|
--- NaCl(S) 1 5.000000E-02 4.701037E+00 -1.745168E+02 -1.745168E+02 -7.113295E+01 -1.196154E+00
|
|
--- H2 1 1.860500E-15 2.870537E-16 -5.102155E+01 -5.289048E+01 9.567244E+01 -6.050224E+01
|
|
--- Norms of Delta G(): 6.846711E+01 8.186863E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.5989820E+00
|
|
--- air = 4.0004000E+00
|
|
--- NaCl(S) = 4.7010374E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.0101404441423E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2126519632201E+03
|
|
--- Increment counter increased, step is accepted: 2
|
|
--- Normal element abundance check - passed
|
|
--- Get a new basis because NaCl(S) is better than comp Na+ and share nonzero stoic: -1.0
|
|
-----------------------------------------------------------------------------
|
|
--- 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
|
|
--- Na+ | 0 0 0 0 1 0 1 0 -1 0 0
|
|
--- Cl- | 0 0 0 0 0 1 -1 0 1 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
|
|
--- OH | 1 1 0 0 0 0 0 0 0 0 0
|
|
--- CO2 | 2 0 1 0 0 0 0 0 0 0 0
|
|
--- H+ | 0 1 0 0 0 0 1 0 -1 0 0
|
|
--- H2O | 1 2 0 0 0 0 0 0 0 0 0
|
|
--- NaCl | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- O2 | 2 0 0 0 0 0 0 0 0 0 0
|
|
--- NaCl(S) | 0 0 0 0 1 1 0 0 0 0 0
|
|
--- H2 | 0 2 0 0 0 0 0 0 0 0 0
|
|
|
|
--- NaCl(S) ( 4.7) replaces Na+ ( 0.3) as component 0
|
|
--- N2 ( 4) replaces Cl- ( 0.3) as component 1
|
|
--- H2O(L) ( 2) replaces Cl- ( 0.3) as component 2
|
|
--- Cl- ( 0.3) remains as component 3
|
|
--- OH- ( 0.0019) remains as component 4
|
|
--- OH ( 5.7e-16) remains as component 5
|
|
--- CO2 ( 0) remains as component 6
|
|
--- Total number of components found = 7 (ne = 11)
|
|
--- Components: 0 1 2 3 4 5 6
|
|
--- Components Moles: 4.7 4 2 0.299 0.00186 5.74e-16 0
|
|
--- NonComponent| Moles | NaCl(S) N2 H2O(L) Cl- OH- OH CO2
|
|
--- 7 H+ | 0.00186| -0.00 -0.00 -1.00 -0.00 1.00 -0.00 0.00
|
|
--- 8 H2O | 2.26e-30| -0.00 -0.00 -1.00 -0.00 0.00 -0.00 0.00
|
|
--- 9 NaCl | 0.0004| -1.00 -0.00 0.00 -0.00 0.00 -0.00 0.00
|
|
--- 10 O2 | 5.82e-32| -0.00 -0.00 2.00 -0.00 0.00 -4.00 0.00
|
|
--- 11 Na+ | 0.299| -1.00 -0.00 0.00 1.00 0.00 -0.00 0.00
|
|
--- 12 H2 | 2.87e-16| -0.00 -0.00 -2.00 -0.00 0.00 2.00 0.00
|
|
-----------------------------------------------------------------------------
|
|
--- MAJOR-MINOR decision is reavaluated: All species are minor except for:
|
|
--- Major Species : H+
|
|
--- Major Species : Na+
|
|
--- Major Species : H2
|
|
---
|
|
--- Element Abundance check passed
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 2, Iterations since last evaluation of optimal basis = 0 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-03 -1.8568E-03 2.8482E+01 | Delta damped from -0.0263426 to -0.00185684 due to component 4 ( OH-) going neg
|
|
--- H2O 2.2562E-30 1.4835E-28 -6.5751E+01 | Normal Calc
|
|
--- NaCl 4.0000E-04 0.0000E+00 6.4496E+01 | Skipped: IC = 0 and DG >0: 6.450E+01
|
|
--- O2 5.8190E-32 0.0000E+00 1.6556E+02 | Skipped: IC = 0 and DG >0: 1.656E+02
|
|
--- Na+ 2.9856E-01 -7.9584E-02 1.1962E+00 | Normal calc: diag adjusted from 5.1597 to 15.0301 due to act coeff
|
|
--- H2 2.8705E-16 5.7891E-15 -6.0502E+01 | Normal Calc
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-03 1.8568E-04-1.6712E-03 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 0 2.2562E-30 4.0004E-04 4.0004E-04 | minor species alternative calc
|
|
--- NaCl 0 4.0000E-04 4.0000E-14-4.0000E-04 | minor species alternative calc
|
|
--- O2 0 5.8190E-32 5.8190E-42-5.8190E-32 | minor species alternative calc
|
|
--- Na+ 1 2.9856E-01 2.1898E-01-7.9584E-02 | Normal Major Calc
|
|
--- H2 1 2.8705E-16 6.0762E-15 5.7891E-15 | Normal Major Calc
|
|
--- NaCl(S) c 4.7010E+00 4.7810E+00 7.9984E-02 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9981E+00 1.9994E+00 1.2711E-03 |
|
|
--- Cl- c 2.9856E-01 2.1898E-01-7.9584E-02 |
|
|
--- OH- c 1.8568E-03 1.8568E-04-1.6712E-03 |
|
|
--- OH c 5.7411E-16 1.2152E-14 1.1578E-14 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2126519632201E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2127698981255E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.194894
|
|
--- subroutine FORCE: End Slope = -0.0518668
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.701037E+00 4.781021E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01
|
|
--- H2O(L) 1.998143E+00 1.999414E+00 -1.241613E+02 -1.239963E+02
|
|
--- Cl- 2.985626E-01 2.189785E-01 -7.177977E+01 -7.240997E+01
|
|
--- OH- 1.856836E-03 1.856836E-04 -9.501463E+01 -9.735970E+01
|
|
--- OH 5.741074E-16 1.215237E-14 -1.279672E+02 -1.249147E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02
|
|
--- H+ 1 1.856836E-03 1.856836E-04 -6.646137E-01 -3.742466E+00 2.848203E+01 2.289408E+01
|
|
--- H2O 0 2.256173E-30 4.000400E-04 -1.899120E+02 -1.294721E+02 -6.575075E+01 -5.475837E+00
|
|
--- NaCl 0 4.000000E-04 4.000001E-14 -1.100204E+02 -1.330463E+02 6.449638E+01 4.147053E+01
|
|
--- O2 0 5.819043E-32 5.819045E-42 -9.798165E+01 -1.210075E+02 1.655644E+02 1.306588E+02
|
|
--- Na+ 1 2.985626E-01 2.189785E-01 -1.015409E+02 -1.021718E+02 1.196154E+00 -6.498080E-02
|
|
--- H2 1 2.870537E-16 6.076184E-15 -5.289048E+01 -4.983802E+01 -6.050224E+01 -5.167490E+01
|
|
--- Norms of Delta G(): 8.202408E+01 6.057494E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.4377426E+00
|
|
--- air = 4.0004000E+00
|
|
--- NaCl(S) = 4.7810215E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2126519632201E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2127698981255E+03
|
|
--- Increment counter increased, step is accepted: 3
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 3, Iterations since last evaluation of optimal basis = 1 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-04 -1.8568E-04 2.2894E+01 | Delta damped from -0.0021253 to -0.000185684 due to component 4 ( OH-) going neg
|
|
--- H2O 4.0004E-04 2.1906E-03 -5.4758E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff
|
|
--- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01
|
|
--- O2 5.8190E-42 0.0000E+00 1.3066E+02 | Skipped: IC = 0 and DG >0: 1.307E+02
|
|
--- Na+ 2.1898E-01 3.9724E-03 -6.4981E-02 | Normal calc: diag adjusted from 7.49245 to 16.3579 due to act coeff
|
|
--- H2 6.0762E-15 1.0466E-13 -5.1675E+01 | Normal calc: diag adjusted from 4.93731e+14 to 4.93731e+14 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-04 1.8568E-05-1.6712E-04 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered
|
|
--- NaCl 0 4.0000E-14 4.0000E-14 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-42 5.8190E-42 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1898E-01 2.2295E-01 3.9724E-03 | Normal Major Calc
|
|
--- H2 1 6.0762E-15 1.1074E-13 1.0466E-13 | Normal Major Calc
|
|
--- NaCl(S) c 4.7810E+00 4.7770E+00-3.9724E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9994E+00 1.9996E+00 1.6712E-04 |
|
|
--- Cl- c 2.1898E-01 2.2295E-01 3.9724E-03 |
|
|
--- OH- c 1.8568E-04 1.8568E-05-1.6712E-04 |
|
|
--- OH c 1.2152E-14 2.2148E-13 2.0932E-13 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2127698981255E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2127736125993E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.00408408
|
|
--- subroutine FORCE: End Slope = -0.00307298
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.781021E+00 4.777049E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01
|
|
--- H2O(L) 1.999414E+00 1.999581E+00 -1.239963E+02 -1.240030E+02
|
|
--- Cl- 2.189785E-01 2.229509E-01 -7.240997E+01 -7.237856E+01
|
|
--- OH- 1.856836E-04 1.856836E-05 -9.735970E+01 -9.966051E+01
|
|
--- OH 1.215237E-14 2.214765E-13 -1.249147E+02 -1.220119E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02
|
|
--- H+ 1 1.856836E-04 1.856836E-05 -3.742466E+00 -6.006354E+00 2.289408E+01 1.833616E+01
|
|
--- H2O 0 4.000400E-04 4.000400E-04 -1.294721E+02 -1.294721E+02 -5.475837E+00 -5.469064E+00
|
|
--- NaCl 0 4.000001E-14 4.000001E-14 -1.330463E+02 -1.330463E+02 4.147053E+01 4.147053E+01
|
|
--- O2 0 5.819045E-42 5.819045E-42 -1.210075E+02 -1.210075E+02 1.306588E+02 1.190340E+02
|
|
--- Na+ 1 2.189785E-01 2.229509E-01 -1.021718E+02 -1.021404E+02 -6.498080E-02 -2.197244E-03
|
|
--- H2 1 6.076184E-15 1.107383E-13 -4.983802E+01 -4.693523E+01 -5.167490E+01 -4.295298E+01
|
|
--- Norms of Delta G(): 6.057494E+01 5.492418E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.4455204E+00
|
|
--- air = 4.0004000E+00
|
|
--- NaCl(S) = 4.7770491E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2127698981255E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2127736125993E+03
|
|
--- Increment counter increased, step is accepted: 4
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 4, Iterations since last evaluation of optimal basis = 2 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-05 -1.8568E-05 1.8336E+01 | Delta damped from -0.000170234 to -1.85684e-05 due to component 4 ( OH-) going neg
|
|
--- H2O 4.0004E-04 2.1879E-03 -5.4691E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff
|
|
--- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01
|
|
--- O2 5.8190E-42 0.0000E+00 1.1903E+02 | Skipped: IC = 0 and DG >0: 1.190E+02
|
|
--- Na+ 2.2295E-01 1.3515E-04 -2.1972E-03 | Normal calc: diag adjusted from 7.33494 to 16.2576 due to act coeff
|
|
--- H2 1.1074E-13 1.5855E-12 -4.2953E+01 | Normal calc: diag adjusted from 2.70909e+13 to 2.70909e+13 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-05 1.8568E-06-1.6712E-05 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 0 4.0004E-04 4.0004E-04 0.0000E+00 | minor species not considered
|
|
--- NaCl 0 4.0000E-14 4.0000E-14 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-42 5.8190E-42 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.2295E-01 2.2309E-01 1.3515E-04 | Normal Major Calc
|
|
--- H2 1 1.1074E-13 1.6963E-12 1.5855E-12 | Normal Major Calc
|
|
--- NaCl(S) c 4.7770E+00 4.7769E+00-1.3515E-04 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9996E+00 1.9996E+00 1.6712E-05 |
|
|
--- Cl- c 2.2295E-01 2.2309E-01 1.3515E-04 |
|
|
--- OH- c 1.8568E-05 1.8568E-06-1.6712E-05 |
|
|
--- OH c 2.2148E-13 3.3925E-12 3.1710E-12 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2127736125993E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2127738943279E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.000306722
|
|
--- subroutine FORCE: End Slope = -0.00022952
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.777049E+00 4.776914E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.304532E+01
|
|
--- H2O(L) 1.999581E+00 1.999598E+00 -1.240030E+02 -1.240032E+02
|
|
--- Cl- 2.229509E-01 2.230861E-01 -7.237856E+01 -7.237756E+01
|
|
--- OH- 1.856836E-05 1.856836E-06 -9.966051E+01 -1.019630E+02
|
|
--- OH 2.214765E-13 3.392502E-12 -1.220119E+02 -1.192829E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082001E+02
|
|
--- H+ 1 1.856836E-05 1.856836E-06 -6.006354E+00 -8.307619E+00 1.833616E+01 1.373258E+01
|
|
--- H2O 0 4.000400E-04 4.000400E-04 -1.294721E+02 -1.294721E+02 -5.469064E+00 -5.468858E+00
|
|
--- NaCl 0 4.000001E-14 4.000001E-14 -1.330463E+02 -1.330463E+02 4.147053E+01 4.147053E+01
|
|
--- O2 0 5.819045E-42 5.819045E-42 -1.210075E+02 -1.210075E+02 1.190340E+02 1.081176E+02
|
|
--- Na+ 1 2.229509E-01 2.230861E-01 -1.021404E+02 -1.021394E+02 -2.197244E-03 -2.001684E-04
|
|
--- H2 1 1.107383E-13 1.696251E-12 -4.693523E+01 -4.420622E+01 -4.295298E+01 -3.476554E+01
|
|
--- Norms of Delta G(): 5.492418E+01 4.972651E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.4457740E+00
|
|
--- air = 4.0004000E+00
|
|
--- NaCl(S) = 4.7769139E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2127736125993E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2127738943279E+03
|
|
--- Increment counter increased, step is accepted: 5
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 5, Iterations since last evaluation of optimal basis = 3 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-06 -1.8568E-06 1.3733E+01 | Delta damped from -1.27496e-05 to -1.85684e-06 due to component 4 ( OH-) going neg
|
|
--- H2O 4.0004E-04 2.1878E-03 -5.4689E+00 | Normal calc: diag adjusted from 2499.59 to 2499.7 due to act coeff
|
|
--- NaCl 4.0000E-14 0.0000E+00 4.1471E+01 | Skipped: IC = 0 and DG >0: 4.147E+01
|
|
--- O2 5.8190E-42 0.0000E+00 1.0812E+02 | Skipped: IC = 0 and DG >0: 1.081E+02
|
|
--- Na+ 2.2309E-01 1.2315E-05 -2.0017E-04 | Normal calc: diag adjusted from 7.32967 to 16.2542 due to act coeff
|
|
--- H2 1.6963E-12 1.9657E-11 -3.4766E+01 | Normal calc: diag adjusted from 1.76861e+12 to 1.76861e+12 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-06 1.8568E-07-1.6712E-06 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 0 4.0004E-04 4.0004E-02 3.9604E-02 | minor species alternative calc
|
|
--- NaCl 0 4.0000E-14 4.0000E-24-4.0000E-14 | minor species alternative calc
|
|
--- O2 0 5.8190E-42 5.8190E-52-5.8190E-42 | minor species alternative calc
|
|
--- Na+ 1 2.2309E-01 2.2310E-01 1.2315E-05 | Normal Major Calc
|
|
--- H2 1 1.6963E-12 2.1353E-11 1.9657E-11 | Normal Major Calc
|
|
--- NaCl(S) c 4.7769E+00 4.7769E+00-1.2315E-05 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9996E+00 1.9600E+00-3.9602E-02 |
|
|
--- Cl- c 2.2309E-01 2.2310E-01 1.2315E-05 |
|
|
--- OH- c 1.8568E-06 1.8568E-07-1.6712E-06 |
|
|
--- OH c 3.3925E-12 4.2707E-11 3.9314E-11 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2127738943279E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128459151035E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.216611
|
|
--- subroutine FORCE: End Slope = -0.0342834
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.776914E+00 4.776902E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.304532E+01 -2.305518E+01
|
|
--- H2O(L) 1.999598E+00 1.959996E+00 -1.240032E+02 -1.240115E+02
|
|
--- Cl- 2.230861E-01 2.230984E-01 -7.237756E+01 -7.234096E+01
|
|
--- OH- 1.856836E-06 1.856836E-07 -1.019630E+02 -1.042436E+02
|
|
--- OH 3.392502E-12 4.270656E-11 -1.192829E+02 -1.167600E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082001E+02 -5.082100E+02
|
|
--- H+ 1 1.856836E-06 1.856836E-07 -8.307619E+00 -1.054623E+01 1.373258E+01 9.221604E+00
|
|
--- H2O 0 4.000400E-04 4.000400E-02 -1.294721E+02 -1.248768E+02 -5.468858E+00 -8.652905E-01
|
|
--- NaCl 0 4.000001E-14 4.000004E-24 -1.330463E+02 -1.560820E+02 4.147053E+01 1.843483E+01
|
|
--- O2 0 5.819045E-42 5.819042E-52 -1.210075E+02 -1.440432E+02 1.081176E+02 7.497368E+01
|
|
--- Na+ 1 2.230861E-01 2.230984E-01 -1.021394E+02 -1.021028E+02 -2.001684E-04 7.301010E-02
|
|
--- H2 1 1.696251E-12 2.135328E-11 -4.420622E+01 -4.168329E+01 -3.476554E+01 -2.718025E+01
|
|
--- Norms of Delta G(): 4.972651E+01 3.362899E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.4061930E+00
|
|
--- air = 4.0400040E+00
|
|
--- NaCl(S) = 4.7769016E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2127738943279E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128459151035E+03
|
|
--- Increment counter increased, step is accepted: 6
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Noncomponent turned from minor to major: H2O
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 6, Iterations since last evaluation of optimal basis = 4 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-07 -1.8568E-07 9.2216E+00 | Delta damped from -8.5615e-07 to -1.85684e-07 due to component 4 ( OH-) going neg
|
|
--- H2O 4.0004E-02 3.4662E-02 -8.6529E-01 | Normal calc: diag adjusted from 24.8446 to 24.9634 due to act coeff
|
|
--- NaCl 4.0000E-24 0.0000E+00 1.8435E+01 | Skipped: IC = 0 and DG >0: 1.843E+01
|
|
--- O2 5.8190E-52 0.0000E+00 7.4974E+01 | Skipped: IC = 0 and DG >0: 7.497E+01
|
|
--- Na+ 2.2310E-01 -4.4319E-03 7.3010E-02 | Normal calc: diag adjusted from 7.30228 to 16.4739 due to act coeff
|
|
--- H2 2.1353E-11 1.9346E-10 -2.7180E+01 | Normal calc: diag adjusted from 1.40494e+11 to 1.40494e+11 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-07 1.8568E-08-1.6712E-07 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 1 4.0004E-02 7.4666E-02 3.4662E-02 | Normal Major Calc
|
|
--- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.2310E-01 2.1867E-01-4.4319E-03 | Normal Major Calc
|
|
--- H2 1 2.1353E-11 2.1482E-10 1.9346E-10 | Normal Major Calc
|
|
--- NaCl(S) c 4.7769E+00 4.7813E+00 4.4319E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9600E+00 1.9253E+00-3.4662E-02 |
|
|
--- Cl- c 2.2310E-01 2.1867E-01-4.4319E-03 |
|
|
--- OH- c 1.8568E-07 1.8568E-08-1.6712E-07 |
|
|
--- OH c 4.2707E-11 4.2963E-10 3.8692E-10 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128459151035E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128644460760E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.0303181
|
|
--- subroutine FORCE: End Slope = -0.00897844
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.776902E+00 4.781333E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.305518E+01 -2.306372E+01
|
|
--- H2O(L) 1.959996E+00 1.925334E+00 -1.240115E+02 -1.240106E+02
|
|
--- Cl- 2.230984E-01 2.186665E-01 -7.234096E+01 -7.234504E+01
|
|
--- OH- 1.856836E-07 1.856836E-08 -1.042436E+02 -1.065286E+02
|
|
--- OH 4.270656E-11 4.296315E-10 -1.167600E+02 -1.144599E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082100E+02 -5.082185E+02
|
|
--- H+ 1 1.856836E-07 1.856836E-08 -1.054623E+01 -1.283589E+01 9.221604E+00 4.646055E+00
|
|
--- H2O 1 4.000400E-02 7.466634E-02 -1.248768E+02 -1.242613E+02 -8.652905E-01 -2.507119E-01
|
|
--- NaCl 0 4.000004E-24 4.000004E-24 -1.560820E+02 -1.560905E+02 1.843483E+01 1.842628E+01
|
|
--- O2 0 5.819042E-52 5.819042E-52 -1.440432E+02 -1.440517E+02 7.497368E+01 6.576686E+01
|
|
--- Na+ 1 2.230984E-01 2.186665E-01 -1.021028E+02 -1.021069E+02 7.301010E-02 6.484793E-02
|
|
--- H2 1 2.135328E-11 2.148157E-10 -4.168329E+01 -3.938325E+01 -2.718025E+01 -2.028201E+01
|
|
--- Norms of Delta G(): 3.362899E+01 2.914853E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3626667E+00
|
|
--- air = 4.0746663E+00
|
|
--- NaCl(S) = 4.7813335E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128459151035E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128644460760E+03
|
|
--- Increment counter increased, step is accepted: 7
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 7, Iterations since last evaluation of optimal basis = 5 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-08 -1.8568E-08 4.6461E+00 | Delta damped from -4.31348e-08 to -1.85684e-08 due to component 4 ( OH-) going neg
|
|
--- H2O 7.4666E-02 1.8760E-02 -2.5071E-01 | Normal calc: diag adjusted from 13.2436 to 13.364 due to act coeff
|
|
--- NaCl 4.0000E-24 0.0000E+00 1.8426E+01 | Skipped: IC = 0 and DG >0: 1.843E+01
|
|
--- O2 5.8190E-52 0.0000E+00 6.5767E+01 | Skipped: IC = 0 and DG >0: 6.577E+01
|
|
--- Na+ 2.1867E-01 -3.8640E-03 6.4848E-02 | Normal calc: diag adjusted from 7.45334 to 16.7825 due to act coeff
|
|
--- H2 2.1482E-10 1.4523E-09 -2.0282E+01 | Normal calc: diag adjusted from 1.39655e+10 to 1.39655e+10 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-08 1.8568E-09-1.6712E-08 | initial nonpos kmoles= 0.000E+00
|
|
--- H2O 1 7.4666E-02 9.3427E-02 1.8760E-02 | Normal Major Calc
|
|
--- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1867E-01 2.1480E-01-3.8640E-03 | Normal Major Calc
|
|
--- H2 1 2.1482E-10 1.6671E-09 1.4523E-09 | Normal Major Calc
|
|
--- NaCl(S) c 4.7813E+00 4.7852E+00 3.8640E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9253E+00 1.9066E+00-1.8760E-02 |
|
|
--- Cl- c 2.1867E-01 2.1480E-01-3.8640E-03 |
|
|
--- OH- c 1.8568E-08 1.8568E-09-1.6712E-08 |
|
|
--- OH c 4.2963E-10 3.3342E-09 2.9046E-09 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128644460760E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128672367815E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.00495411
|
|
--- subroutine FORCE: End Slope = -0.000783901
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.781333E+00 4.785197E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306372E+01 -2.306831E+01
|
|
--- H2O(L) 1.925334E+00 1.906573E+00 -1.240106E+02 -1.240072E+02
|
|
--- Cl- 2.186665E-01 2.148025E-01 -7.234504E+01 -7.235975E+01
|
|
--- OH- 1.856836E-08 1.856836E-09 -1.065286E+02 -1.088222E+02
|
|
--- OH 4.296315E-10 3.334227E-09 -1.144599E+02 -1.124155E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082185E+02 -5.082231E+02
|
|
--- H+ 1 1.856836E-08 1.856836E-09 -1.283589E+01 -1.514637E+01 4.646055E+00 3.866207E-02
|
|
--- H2O 1 7.466634E-02 9.342663E-02 -1.242613E+02 -1.240417E+02 -2.507119E-01 -3.448590E-02
|
|
--- NaCl 0 4.000004E-24 4.000004E-24 -1.560905E+02 -1.560951E+02 1.842628E+01 1.842169E+01
|
|
--- O2 0 5.819042E-52 5.819042E-52 -1.440517E+02 -1.440563E+02 6.576686E+01 5.759102E+01
|
|
--- Na+ 1 2.186665E-01 2.148025E-01 -1.021069E+02 -1.021216E+02 6.484793E-02 3.543310E-02
|
|
--- H2 1 2.148157E-10 1.667114E-09 -3.938325E+01 -3.733878E+01 -2.028201E+01 -1.415524E+01
|
|
--- Norms of Delta G(): 2.914853E+01 2.535238E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3361784E+00
|
|
--- air = 4.0934266E+00
|
|
--- NaCl(S) = 4.7851975E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128644460760E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128672367815E+03
|
|
--- Increment counter increased, step is accepted: 8
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 8, Iterations since last evaluation of optimal basis = 6 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8568E-09 -3.5895E-11 3.8662E-02 | Normal calc: diag adjusted from 1.0771e+09 to 1.0771e+09 due to act coeff
|
|
--- H2O 9.3427E-02 3.2305E-03 -3.4486E-02 | Normal calc: diag adjusted from 10.5557 to 10.675 due to act coeff
|
|
--- NaCl 4.0000E-24 0.0000E+00 1.8422E+01 | Skipped: IC = 0 and DG >0: 1.842E+01
|
|
--- O2 5.8190E-52 0.0000E+00 5.7591E+01 | Skipped: IC = 0 and DG >0: 5.759E+01
|
|
--- Na+ 2.1480E-01 -2.0853E-03 3.5433E-02 | Normal calc: diag adjusted from 7.59868 to 16.9922 due to act coeff
|
|
--- H2 1.6671E-09 7.8661E-09 -1.4155E+01 | Normal calc: diag adjusted from 1.79952e+09 to 1.79952e+09 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8568E-09 1.8209E-09-3.5895E-11 | Normal Major Calc
|
|
--- H2O 1 9.3427E-02 9.6657E-02 3.2305E-03 | Normal Major Calc
|
|
--- NaCl 0 4.0000E-24 4.0000E-24 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-52 5.8190E-52 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1480E-01 2.1272E-01-2.0853E-03 | Normal Major Calc
|
|
--- H2 1 1.6671E-09 9.5332E-09 7.8661E-09 | Normal Major Calc
|
|
--- NaCl(S) c 4.7852E+00 4.7873E+00 2.0853E-03 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9066E+00 1.9033E+00-3.2306E-03 |
|
|
--- Cl- c 2.1480E-01 2.1272E-01-2.0853E-03 |
|
|
--- OH- c 1.8568E-09 1.8209E-09-3.5895E-11 |
|
|
--- OH c 3.3342E-09 1.9066E-08 1.5732E-08 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128672367815E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673429783E+03
|
|
--- subroutine FORCE: Beginning Slope = -0.000185407
|
|
--- subroutine FORCE: End Slope = -2.75549e-05
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.785197E+00 4.787283E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306831E+01 -2.306910E+01
|
|
--- H2O(L) 1.906573E+00 1.903343E+00 -1.240072E+02 -1.240039E+02
|
|
--- Cl- 2.148025E-01 2.127173E-01 -7.235975E+01 -7.237442E+01
|
|
--- OH- 1.856836E-09 1.820942E-09 -1.088222E+02 -1.088408E+02
|
|
--- OH 3.334227E-09 1.906649E-08 -1.124155E+02 -1.106726E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082231E+02 -5.082239E+02
|
|
--- H+ 1 1.856836E-09 1.820942E-09 -1.514637E+01 -1.518178E+01 3.866207E-02 -1.864560E-02
|
|
--- H2O 1 9.342663E-02 9.665716E-02 -1.240417E+02 -1.240085E+02 -3.448590E-02 -4.572826E-03
|
|
--- NaCl 0 4.000004E-24 4.000004E-24 -1.560951E+02 -1.560959E+02 1.842169E+01 1.842090E+01
|
|
--- O2 0 5.819042E-52 5.819042E-52 -1.440563E+02 -1.440571E+02 5.759102E+01 5.062521E+01
|
|
--- Na+ 1 2.148025E-01 2.127173E-01 -1.021216E+02 -1.021363E+02 3.543310E-02 6.096108E-03
|
|
--- H2 1 1.667114E-09 9.533243E-09 -3.733878E+01 -3.559588E+01 -1.415524E+01 -8.933113E+00
|
|
--- Norms of Delta G(): 2.535238E+01 2.229365E+01
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3287773E+00
|
|
--- air = 4.0966572E+00
|
|
--- NaCl(S) = 4.7872827E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128672367815E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673429783E+03
|
|
--- Increment counter increased, step is accepted: 9
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 9, Iterations since last evaluation of optimal basis = 7 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8209E-09 1.6976E-11 -1.8646E-02 | Normal calc: diag adjusted from 1.09833e+09 to 1.09833e+09 due to act coeff
|
|
--- H2O 9.6657E-02 4.4332E-04 -4.5728E-03 | Normal calc: diag adjusted from 10.1977 to 10.3149 due to act coeff
|
|
--- NaCl 4.0000E-24 0.0000E+00 1.8421E+01 | Skipped: IC = 0 and DG >0: 1.842E+01
|
|
--- O2 5.8190E-52 0.0000E+00 5.0625E+01 | Skipped: IC = 0 and DG >0: 5.063E+01
|
|
--- Na+ 2.1272E-01 -3.5720E-04 6.0961E-03 | Normal calc: diag adjusted from 7.68451 to 17.0663 due to act coeff
|
|
--- H2 9.5332E-09 2.8387E-08 -8.9331E+00 | Normal calc: diag adjusted from 3.14688e+08 to 3.14688e+08 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8209E-09 1.8379E-09 1.6976E-11 | Normal Major Calc
|
|
--- H2O 1 9.6657E-02 9.7100E-02 4.4332E-04 | Normal Major Calc
|
|
--- NaCl 0 4.0000E-24 3.9991E-32-4.0000E-24 | minor species alternative calc
|
|
--- O2 0 5.8190E-52 5.8190E-62-5.8190E-52 | minor species alternative calc
|
|
--- Na+ 1 2.1272E-01 2.1236E-01-3.5720E-04 | Normal Major Calc
|
|
--- H2 1 9.5332E-09 3.7920E-08 2.8387E-08 | Normal Major Calc
|
|
--- NaCl(S) c 4.7873E+00 4.7876E+00 3.5720E-04 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9033E+00 1.9029E+00-4.4338E-04 |
|
|
--- Cl- c 2.1272E-01 2.1236E-01-3.5720E-04 |
|
|
--- OH- c 1.8209E-09 1.8379E-09 1.6976E-11 |
|
|
--- OH c 1.9066E-08 7.5841E-08 5.6774E-08 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673429783E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673455656E+03
|
|
--- subroutine FORCE: Beginning Slope = -4.45836e-06
|
|
--- subroutine FORCE: End Slope = -7.43853e-07
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787283E+00 4.787640E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306910E+01 -2.306921E+01
|
|
--- H2O(L) 1.903343E+00 1.902899E+00 -1.240039E+02 -1.240033E+02
|
|
--- Cl- 2.127173E-01 2.123601E-01 -7.237442E+01 -7.237704E+01
|
|
--- OH- 1.820942E-09 1.837918E-09 -1.088408E+02 -1.088314E+02
|
|
--- OH 1.906649E-08 7.584084E-08 -1.106726E+02 -1.092920E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082239E+02 -5.082240E+02
|
|
--- H+ 1 1.820942E-09 1.837918E-09 -1.518178E+01 -1.517541E+01 -1.864560E-02 -3.488999E-03
|
|
--- H2O 1 9.665716E-02 9.710048E-02 -1.240085E+02 -1.240040E+02 -4.572826E-03 -6.916418E-04
|
|
--- NaCl 0 4.000004E-24 3.999130E-32 -1.560959E+02 -1.745169E+02 1.842090E+01 -1.082215E-04
|
|
--- O2 0 5.819042E-52 5.819040E-62 -1.440571E+02 -1.670831E+02 5.062521E+01 2.207804E+01
|
|
--- Na+ 1 2.127173E-01 2.123601E-01 -1.021363E+02 -1.021389E+02 6.096108E-03 8.431848E-04
|
|
--- H2 1 9.533243E-09 3.792042E-08 -3.559588E+01 -3.421528E+01 -8.933113E+00 -4.792497E+00
|
|
--- Norms of Delta G(): 2.229365E+01 9.223229E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3276196E+00
|
|
--- air = 4.0971006E+00
|
|
--- NaCl(S) = 4.7876399E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673429783E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673455656E+03
|
|
--- Increment counter increased, step is accepted: 10
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 10, Iterations since last evaluation of optimal basis = 8 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8379E-09 3.2062E-12 -3.4890E-03 | Normal calc: diag adjusted from 1.08819e+09 to 1.08819e+09 due to act coeff
|
|
--- H2O 9.7100E-02 6.7364E-05 -6.9164E-04 | Normal calc: diag adjusted from 10.1504 to 10.2672 due to act coeff
|
|
--- NaCl 3.9991E-32 4.3279E-36 -1.0822E-04 | Normal Calc
|
|
--- O2 5.8190E-62 0.0000E+00 2.2078E+01 | Skipped: IC = 0 and DG >0: 2.208E+01
|
|
--- Na+ 2.1236E-01 -4.9371E-05 8.4318E-04 | Normal calc: diag adjusted from 7.69947 to 17.0785 due to act coeff
|
|
--- H2 3.7920E-08 6.0578E-08 -4.7925E+00 | Normal calc: diag adjusted from 7.9113e+07 to 7.9113e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8379E-09 1.8411E-09 3.2062E-12 | Normal Major Calc
|
|
--- H2O 1 9.7100E-02 9.7168E-02 6.7364E-05 | Normal Major Calc
|
|
--- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1236E-01 2.1231E-01-4.9371E-05 | Normal Major Calc
|
|
--- H2 1 3.7920E-08 9.8498E-08 6.0578E-08 | Normal Major Calc
|
|
--- NaCl(S) c 4.7876E+00 4.7877E+00 4.9371E-05 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9029E+00 1.9028E+00-6.7485E-05 |
|
|
--- Cl- c 2.1236E-01 2.1231E-01-4.9371E-05 |
|
|
--- OH- c 1.8379E-09 1.8411E-09 3.2062E-12 |
|
|
--- OH c 7.5841E-08 1.9700E-07 1.2116E-07 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673455656E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458061E+03
|
|
--- subroutine FORCE: Beginning Slope = -3.7854e-07
|
|
--- subroutine FORCE: End Slope = -1.29562e-07
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787640E+00 4.787689E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306921E+01 -2.306923E+01
|
|
--- H2O(L) 1.902899E+00 1.902832E+00 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123601E-01 2.123107E-01 -7.237704E+01 -7.237740E+01
|
|
--- OH- 1.837918E-09 1.841124E-09 -1.088314E+02 -1.088297E+02
|
|
--- OH 7.584084E-08 1.969965E-07 -1.092920E+02 -1.083374E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.837918E-09 1.841124E-09 -1.517541E+01 -1.517406E+01 -3.488999E-03 -4.581683E-04
|
|
--- H2O 1 9.710048E-02 9.716785E-02 -1.240040E+02 -1.240034E+02 -6.916418E-04 -9.435442E-05
|
|
--- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.082215E-04 -1.247076E-04
|
|
--- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 2.207804E+01 1.826005E+01
|
|
--- Na+ 1 2.123601E-01 2.123107E-01 -1.021389E+02 -1.021393E+02 8.431848E-04 1.285731E-04
|
|
--- H2 1 3.792042E-08 9.849825E-08 -3.421528E+01 -3.326075E+01 -4.792497E+00 -1.929058E+00
|
|
--- Norms of Delta G(): 9.223229E+00 7.496117E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274533E+00
|
|
--- air = 4.0971681E+00
|
|
--- NaCl(S) = 4.7876893E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673455656E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458061E+03
|
|
--- Increment counter increased, step is accepted: 11
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 11, Iterations since last evaluation of optimal basis = 9 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8411E-09 4.2177E-13 -4.5817E-04 | Normal calc: diag adjusted from 1.08629e+09 to 1.08629e+09 due to act coeff
|
|
--- H2O 9.7168E-02 9.1963E-06 -9.4354E-05 | Normal calc: diag adjusted from 10.1433 to 10.26 due to act coeff
|
|
--- NaCl 3.9991E-32 4.9872E-36 -1.2471E-04 | Normal Calc
|
|
--- O2 5.8190E-62 0.0000E+00 1.8260E+01 | Skipped: IC = 0 and DG >0: 1.826E+01
|
|
--- Na+ 2.1231E-01 -7.5276E-06 1.2857E-04 | Normal calc: diag adjusted from 7.70154 to 17.0802 due to act coeff
|
|
--- H2 9.8498E-08 6.3336E-08 -1.9291E+00 | Normal calc: diag adjusted from 3.04574e+07 to 3.04574e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8411E-09 1.8415E-09 4.2177E-13 | Normal Major Calc
|
|
--- H2O 1 9.7168E-02 9.7177E-02 9.1963E-06 | Normal Major Calc
|
|
--- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1231E-01 2.1230E-01-7.5276E-06 | Normal Major Calc
|
|
--- H2 1 9.8498E-08 1.6183E-07 6.3336E-08 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00 7.5276E-06 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00-9.3230E-06 |
|
|
--- Cl- c 2.1231E-01 2.1230E-01-7.5276E-06 |
|
|
--- OH- c 1.8411E-09 1.8415E-09 4.2177E-13 |
|
|
--- OH c 1.9700E-07 3.2367E-07 1.2667E-07 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458061E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458783E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.24015e-07
|
|
--- subroutine FORCE: End Slope = -2.81011e-08
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787689E+00 4.787697E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902832E+00 1.902823E+00 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123107E-01 2.123032E-01 -7.237740E+01 -7.237746E+01
|
|
--- OH- 1.841124E-09 1.841546E-09 -1.088297E+02 -1.088294E+02
|
|
--- OH 1.969965E-07 3.236691E-07 -1.083374E+02 -1.078409E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841124E-09 1.841546E-09 -1.517406E+01 -1.517389E+01 -4.581683E-04 -7.181866E-05
|
|
--- H2O 1 9.716785E-02 9.717704E-02 -1.240034E+02 -1.240033E+02 -9.435442E-05 -1.436954E-05
|
|
--- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.247076E-04 -1.269986E-04
|
|
--- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 1.826005E+01 1.627394E+01
|
|
--- Na+ 1 2.123107E-01 2.123032E-01 -1.021393E+02 -1.021393E+02 1.285731E-04 1.776610E-05
|
|
--- H2 1 9.849825E-08 1.618346E-07 -3.326075E+01 -3.276421E+01 -1.929058E+00 -4.394829E-01
|
|
--- Norms of Delta G(): 7.496117E+00 6.646229E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274289E+00
|
|
--- air = 4.0971775E+00
|
|
--- NaCl(S) = 4.7876968E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458061E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458783E+03
|
|
--- Increment counter increased, step is accepted: 12
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 12, Iterations since last evaluation of optimal basis = 10 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8415E-09 6.6129E-14 -7.1819E-05 | Normal calc: diag adjusted from 1.08604e+09 to 1.08604e+09 due to act coeff
|
|
--- H2O 9.7177E-02 1.4007E-06 -1.4370E-05 | Normal calc: diag adjusted from 10.1423 to 10.2591 due to act coeff
|
|
--- NaCl 3.9991E-32 5.0788E-36 -1.2700E-04 | Normal Calc
|
|
--- O2 5.8190E-62 0.0000E+00 1.6274E+01 | Skipped: IC = 0 and DG >0: 1.627E+01
|
|
--- Na+ 2.1230E-01 -1.0401E-06 1.7766E-05 | Normal calc: diag adjusted from 7.70186 to 17.0805 due to act coeff
|
|
--- H2 1.6183E-07 2.3708E-08 -4.3948E-01 | Normal calc: diag adjusted from 1.85374e+07 to 1.85374e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8415E-09 1.8416E-09 6.6129E-14 | Normal Major Calc
|
|
--- H2O 1 9.7177E-02 9.7178E-02 1.4007E-06 | Normal Major Calc
|
|
--- NaCl 0 3.9991E-32 3.9991E-32 0.0000E+00 | minor species not considered
|
|
--- O2 0 5.8190E-62 5.8190E-62 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1230E-01 2.1230E-01-1.0401E-06 | Normal Major Calc
|
|
--- H2 1 1.6183E-07 1.8554E-07 2.3708E-08 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00 1.0401E-06 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00-1.4481E-06 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01-1.0401E-06 |
|
|
--- OH- c 1.8415E-09 1.8416E-09 6.6129E-14 |
|
|
--- OH c 3.2367E-07 3.7108E-07 4.7416E-08 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458783E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458837E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.04578e-08
|
|
--- subroutine FORCE: End Slope = -7.01737e-10
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787697E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902823E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123032E-01 2.123021E-01 -7.237746E+01 -7.237746E+01
|
|
--- OH- 1.841546E-09 1.841612E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.236691E-07 3.710848E-07 -1.078409E+02 -1.077042E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841546E-09 1.841612E-09 -1.517389E+01 -1.517386E+01 -7.181866E-05 -9.525465E-06
|
|
--- H2O 1 9.717704E-02 9.717845E-02 -1.240033E+02 -1.240033E+02 -1.436954E-05 -1.989593E-06
|
|
--- NaCl 0 3.999130E-32 3.999130E-32 -1.745169E+02 -1.745169E+02 -1.269986E-04 -1.273578E-04
|
|
--- O2 0 5.819040E-62 5.819040E-62 -1.670831E+02 -1.670831E+02 1.627394E+01 1.572711E+01
|
|
--- Na+ 1 2.123032E-01 2.123021E-01 -1.021393E+02 -1.021393E+02 1.776610E-05 2.759614E-06
|
|
--- H2 1 1.618346E-07 1.855424E-07 -3.276421E+01 -3.262751E+01 -4.394829E-01 -2.936074E-02
|
|
--- Norms of Delta G(): 6.646229E+00 6.420575E+00
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274254E+00
|
|
--- air = 4.0971790E+00
|
|
--- NaCl(S) = 4.7876979E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458783E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458837E+03
|
|
--- Increment counter increased, step is accepted: 13
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
|
|
==============================================================================================================
|
|
Iteration = 13, Iterations since last evaluation of optimal basis = 11 (all species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8416E-09 8.7711E-15 -9.5255E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2O 9.7178E-02 1.9394E-07 -1.9896E-06 | Normal calc: diag adjusted from 10.1422 to 10.2589 due to act coeff
|
|
--- NaCl 3.9991E-32 5.0932E-36 -1.2736E-04 | Normal Calc
|
|
--- O2 5.8190E-62 0.0000E+00 1.5727E+01 | Skipped: IC = 0 and DG >0: 1.573E+01
|
|
--- Na+ 2.1230E-01 -1.6157E-07 2.7596E-06 | Normal calc: diag adjusted from 7.7019 to 17.0805 due to act coeff
|
|
--- H2 1.8554E-07 1.8159E-09 -2.9361E-02 | Normal calc: diag adjusted from 1.61688e+07 to 1.61688e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8416E-09 1.8416E-09 8.7711E-15 | Normal Major Calc
|
|
--- H2O 1 9.7178E-02 9.7179E-02 1.9394E-07 | Normal Major Calc
|
|
--- NaCl 0 3.9991E-32 3.9996E-32 5.0935E-36 | minor species alternative calc
|
|
--- O2 0 5.8190E-62 8.6031E-69-5.8190E-62 | minor species alternative calc
|
|
--- Na+ 1 2.1230E-01 2.1230E-01-1.6157E-07 | Normal Major Calc
|
|
--- H2 1 1.8554E-07 1.8736E-07 1.8159E-09 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00 1.6157E-07 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00-1.9757E-07 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01-1.6157E-07 |
|
|
--- OH- c 1.8416E-09 1.8416E-09 8.7711E-15 |
|
|
--- OH c 3.7108E-07 3.7472E-07 3.6318E-09 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -5.41475e-11
|
|
--- subroutine FORCE: End Slope = -3.81088e-13
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123021E-01 2.123020E-01 -7.237746E+01 -7.237746E+01
|
|
--- OH- 1.841612E-09 1.841621E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.710848E-07 3.747166E-07 -1.077042E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841612E-09 1.841621E-09 -1.517386E+01 -1.517386E+01 -9.525465E-06 -1.546553E-06
|
|
--- H2O 1 9.717845E-02 9.717864E-02 -1.240033E+02 -1.240033E+02 -1.989593E-06 -3.084558E-07
|
|
--- NaCl 0 3.999130E-32 3.999639E-32 -1.745169E+02 -1.745168E+02 -1.273578E-04 -4.866419E-08
|
|
--- O2 0 5.819040E-62 8.603122E-69 -1.670831E+02 -1.828102E+02 1.572711E+01 -3.895666E-02
|
|
--- Na+ 1 2.123021E-01 2.123020E-01 -1.021393E+02 -1.021393E+02 2.759614E-06 3.765106E-07
|
|
--- H2 1 1.855424E-07 1.873583E-07 -3.262751E+01 -3.261777E+01 -2.936074E-02 -1.434203E-04
|
|
--- Norms of Delta G(): 6.420575E+00 1.590410E-02
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274249E+00
|
|
--- air = 4.0971792E+00
|
|
--- NaCl(S) = 4.7876980E+00
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458837E+03
|
|
--- Total New Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Increment counter increased, step is accepted: 14
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Reevaluate major-minor status of noncomponents:
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 14, Iterations since last evaluation of optimal basis = 12 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8416E-09 1.4241E-15 -1.5466E-06 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2O 9.7179E-02 3.0067E-08 -3.0846E-07 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff
|
|
--- NaCl 3.9996E-32 1.9464E-39 -4.8664E-08 | Normal Calc
|
|
--- O2 8.6031E-69 3.3515E-70 -3.8957E-02 | Normal Calc
|
|
--- Na+ 2.1230E-01 -2.2043E-08 3.7651E-07 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff
|
|
--- H2 1.8736E-07 8.9570E-12 -1.4342E-04 | Normal calc: diag adjusted from 1.60121e+07 to 1.60121e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8416E-09 1.8416E-09 1.4241E-15 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02 3.0067E-08 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered
|
|
--- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1230E-01 2.1230E-01-2.2043E-08 | Normal Major Calc
|
|
--- H2 1 1.8736E-07 1.8737E-07 8.9570E-12 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00 2.2043E-08 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00-3.0085E-08 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01-2.2043E-08 |
|
|
--- OH- c 1.8416E-09 1.8416E-09 1.4241E-15 |
|
|
--- OH c 3.7472E-07 3.7473E-07 1.7914E-11 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -1.88586e-14
|
|
--- subroutine FORCE: End Slope = -2.52784e-15
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123020E-01 2.123019E-01 -7.237746E+01 -7.237746E+01
|
|
--- OH- 1.841621E-09 1.841622E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747166E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841621E-09 1.841622E-09 -1.517386E+01 -1.517386E+01 -1.546553E-06 -2.033237E-07
|
|
--- H2O 1 9.717864E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -3.084558E-07 -4.201091E-08
|
|
--- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -4.866419E-08 -5.600927E-08
|
|
--- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.895666E-02 -3.914779E-02
|
|
--- Na+ 1 2.123020E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 3.765106E-07 5.733348E-08
|
|
--- H2 1 1.873583E-07 1.873672E-07 -3.261777E+01 -3.261772E+01 -1.434203E-04 -9.667386E-08
|
|
--- Norms of Delta G(): 1.590410E-02 1.598202E-02
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274248E+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: 15
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 15, Iterations since last evaluation of optimal basis = 13 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8416E-09 1.8722E-16 -2.0332E-07 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2O 9.7179E-02 4.0951E-09 -4.2011E-08 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff
|
|
--- NaCl 3.9996E-32 2.2402E-39 -5.6009E-08 | Normal Calc
|
|
--- O2 8.6031E-69 3.3679E-70 -3.9148E-02 | Normal Calc
|
|
--- Na+ 2.1230E-01 -3.3567E-09 5.7333E-08 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff
|
|
--- H2 1.8737E-07 6.0378E-15 -9.6674E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8416E-09 1.8416E-09 1.8722E-16 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02 4.0951E-09 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered
|
|
--- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1230E-01 2.1230E-01-3.3567E-09 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07 6.0378E-15 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00 3.3567E-09 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00-4.0951E-09 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01-3.3567E-09 |
|
|
--- OH- c 1.8416E-09 1.8416E-09 1.8722E-16 |
|
|
--- OH c 3.7473E-07 3.7473E-07 1.2076E-14 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -3.64488e-16
|
|
--- subroutine FORCE: End Slope = -5.23911e-17
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- NaCl(S) 4.787698E+00 4.787698E+00 -1.745168E+02 -1.745168E+02
|
|
--- N2 4.000000E+00 4.000000E+00 -2.306923E+01 -2.306923E+01
|
|
--- H2O(L) 1.902821E+00 1.902821E+00 -1.240033E+02 -1.240033E+02
|
|
--- Cl- 2.123019E-01 2.123019E-01 -7.237746E+01 -7.237746E+01
|
|
--- OH- 1.841622E-09 1.841623E-09 -1.088294E+02 -1.088294E+02
|
|
--- OH 3.747345E-07 3.747345E-07 -1.076944E+02 -1.076944E+02
|
|
--- CO2 0.000000E+00 0.000000E+00 -5.082240E+02 -5.082240E+02
|
|
--- H+ 1 1.841622E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -2.033237E-07 -3.215412E-08
|
|
--- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -4.201091E-08 -6.396817E-09
|
|
--- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.600927E-08 -5.700875E-08
|
|
--- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.914779E-02 -3.914790E-02
|
|
--- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 5.733348E-08 7.804047E-09
|
|
--- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -9.667386E-08 -1.405067E-08
|
|
--- Norms of Delta G(): 1.598202E-02 1.598206E-02
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274248E+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: 16
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: H+ failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 16, Iterations since last evaluation of optimal basis = 14 (only major species)
|
|
----------------------------------------------------------------------------------
|
|
--- Subroutine vcs_RxnStepSizes called - Details:
|
|
----------------------------------------------------------------------------------
|
|
--- Species KMoles Rxn_Adjustment DeltaG | Comment
|
|
--- H+ 1.8416E-09 2.9608E-17 -3.2154E-08 | Normal calc: diag adjusted from 1.086e+09 to 1.086e+09 due to act coeff
|
|
--- H2O 9.7179E-02 6.2354E-10 -6.3968E-09 | Normal calc: diag adjusted from 10.1421 to 10.2589 due to act coeff
|
|
--- NaCl 3.9996E-32 2.2801E-39 -5.7009E-08 | Normal Calc
|
|
--- O2 8.6031E-69 3.3679E-70 -3.9148E-02 | Normal Calc
|
|
--- Na+ 2.1230E-01 -4.5690E-10 7.8040E-09 | Normal calc: diag adjusted from 7.70191 to 17.0805 due to act coeff
|
|
--- H2 1.8737E-07 8.7755E-16 -1.4051E-08 | Normal calc: diag adjusted from 1.60113e+07 to 1.60113e+07 due to act coeff
|
|
----------------------------------------------------------------------------------
|
|
--- Main Loop Treatment of each non-component species - Major Components Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8416E-09 1.8416E-09 2.9608E-17 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02 6.2354E-10 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 0.0000E+00 | minor species not considered
|
|
--- O2 0 8.6031E-69 8.6031E-69 0.0000E+00 | minor species not considered
|
|
--- Na+ 1 2.1230E-01 2.1230E-01-4.5690E-10 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07 8.7755E-16 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00 4.5690E-10 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00-6.2354E-10 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01-4.5690E-10 |
|
|
--- OH- c 1.8416E-09 1.8416E-09 2.9608E-17 |
|
|
--- OH c 3.7473E-07 3.7473E-07 1.7551E-15 |
|
|
--- CO2 c 0.0000E+00 0.0000E+00 0.0000E+00 |
|
|
--------------------------------------------------------------------------------
|
|
--- Finished Main Loop
|
|
--- Subroutine vcs_dfe called for all species using tentative solution
|
|
--- Subroutine vcs_deltag called for all noncomponents
|
|
--- Total Old Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- Total tentative Dimensionless Gibbs Free Energy = -1.2128673458838E+03
|
|
--- subroutine FORCE: Beginning Slope = -7.55434e-18
|
|
--- subroutine FORCE: End Slope = -1.08587e-18
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (only major species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -3.215412E-08 -4.214456E-09
|
|
--- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -6.396817E-09 -8.707275E-10
|
|
--- NaCl 0 3.999639E-32 3.999639E-32 -1.745168E+02 -1.745168E+02 -5.700875E-08 -5.716095E-08
|
|
--- O2 0 8.603122E-69 8.603122E-69 -1.828102E+02 -1.828102E+02 -3.914790E-02 -3.914792E-02
|
|
--- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 7.804047E-09 1.188297E-09
|
|
--- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.405067E-08 -1.932875E-09
|
|
--- Norms of Delta G(): 1.598206E-02 1.598207E-02
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274248E+00
|
|
--- 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: 17
|
|
--- Normal element abundance check - passed
|
|
--- Check for an optimum basis passed
|
|
--- Equilibrium check for major species: MAJOR SPECIES CONVERGENCE achieved
|
|
--- Subroutine vcs_dfe called for components and minors
|
|
--- Subroutine vcs_deltag called for minor noncomponents
|
|
--- Equilibrium check for minor species: O2 failed
|
|
|
|
==============================================================================================================
|
|
Iteration = 17, Iterations since last evaluation of optimal basis = 15 (all species)
|
|
--- vcs_RxnStepSizes not called because all majors have converged
|
|
--- Main Loop Treatment of each non-component species - Full Calculation:
|
|
--- Species IC KMoles Tent_KMoles Rxn_Adj | Comment
|
|
--- H+ 1 1.8416E-09 1.8416E-09 0.0000E+00 | Normal Major Calc
|
|
--- H2O 1 9.7179E-02 9.7179E-02 0.0000E+00 | Normal Major Calc
|
|
--- NaCl 0 3.9996E-32 3.9996E-32 2.2862E-39 | minor species alternative calc
|
|
--- O2 0 8.6031E-69 8.9466E-69 3.4347E-70 | minor species alternative calc
|
|
--- Na+ 1 2.1230E-01 2.1230E-01 0.0000E+00 | Normal Major Calc
|
|
--- H2 1 1.8737E-07 1.8737E-07 0.0000E+00 | Normal Major Calc
|
|
--- NaCl(S) c 4.7877E+00 4.7877E+00-2.2862E-39 |
|
|
--- N2 c 4.0000E+00 4.0000E+00 0.0000E+00 |
|
|
--- H2O(L) c 1.9028E+00 1.9028E+00 6.8695E-70 |
|
|
--- Cl- c 2.1230E-01 2.1230E-01 0.0000E+00 |
|
|
--- OH- c 1.8416E-09 1.8416E-09 0.0000E+00 |
|
|
--- OH c 3.7473E-07 3.7473E-07-1.3739E-69 |
|
|
--- 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 = -1.30683e-46
|
|
--- subroutine FORCE: End Slope = 0
|
|
--- subroutine FORCE produced no adjustments, s2 < 0
|
|
-------------------------------------------------------------------------------------------------------
|
|
--- Summary of the Update (all species):
|
|
--- Species Status Initial_KMoles Final_KMoles Initial_Mu/RT Mu/RT Init_Del_G/RT Delta_G/RT
|
|
--- 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
|
|
--- H+ 1 1.841623E-09 1.841623E-09 -1.517386E+01 -1.517386E+01 -4.214456E-09 -4.214456E-09
|
|
--- H2O 1 9.717867E-02 9.717867E-02 -1.240033E+02 -1.240033E+02 -8.707275E-10 -8.707275E-10
|
|
--- NaCl 0 3.999639E-32 3.999640E-32 -1.745168E+02 -1.745168E+02 -5.716095E-08 0.000000E+00
|
|
--- O2 0 8.603122E-69 8.946596E-69 -1.828102E+02 -1.827711E+02 -3.914792E-02 0.000000E+00
|
|
--- Na+ 1 2.123019E-01 2.123019E-01 -1.021393E+02 -1.021393E+02 1.188297E-09 1.188297E-09
|
|
--- H2 1 1.873672E-07 1.873672E-07 -3.261772E+01 -3.261772E+01 -1.932875E-09 -1.932875E-09
|
|
--- Norms of Delta G(): 1.598207E-02 1.986113E-09
|
|
--- Phase_Name KMoles(after update)
|
|
--- --------------------------------------------------
|
|
--- NaCl_electrolyte = 2.3274248E+00
|
|
--- 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: 18
|
|
--- 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
|
|
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 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum
|
|
H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
|
|
H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
|
|
NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum
|
|
O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum
|
|
--------------------------------------------------------------------------------
|
|
|
|
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|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 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | -4.21e-09 |
|
|
8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | -8.71e-10 |
|
|
9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 0 |
|
|
10 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 0 |
|
|
11 Na+ | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | 1.19e-09 |
|
|
12 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | -1.93e-09 |
|
|
-------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
|
|
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
| ElementID | 0 1 2 3 4 5 6 7 8 9 10 | |
|
|
| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
|
|
PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234971E+02 |
|
|
1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434116E+02 |
|
|
2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676797E+02 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
|
|
------------------------------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03
|
|
|
|
Elemental Abundances (kmol): Actual Target Type ElActive
|
|
O 2.000000000000E+00 2.000000000000E+00 0 1
|
|
H 4.000000000000E+00 4.000000000000E+00 0 1
|
|
C 0.000000000000E+00 0.000000000000E+00 0 1
|
|
N 8.000000000000E+00 8.000000000000E+00 0 1
|
|
Na 5.000000000000E+00 5.000000000000E+00 0 1
|
|
Cl 5.000000000000E+00 5.000000000000E+00 0 1
|
|
cn 0.000000000000E+00 0.000000000000E+00 2 1
|
|
Fe 0.000000000000E+00 0.000000000000E+00 0 1
|
|
E 0.000000000000E+00 0.000000000000E+00 1 0
|
|
Si 0.000000000000E+00 0.000000000000E+00 0 1
|
|
Ca 0.000000000000E+00 0.000000000000E+00 0 1
|
|
|
|
|
|
---------------------------------------------------------------------------------------------
|
|
Chemical Potentials of the Species: (dimensionless)
|
|
(RT = 2.47896e+06 J/kmol)
|
|
Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.3553367679712E+02 |
|
|
N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.2276916077694E+01 |
|
|
H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.3595598432311E+02 |
|
|
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.5365875462993E+01 |
|
|
OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.0042267117387E-07 |
|
|
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.0356803749912E-05 |
|
|
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.0000000000000E+00 |
|
|
Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.1684374956300E+01 |
|
|
H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.2050471569882E+01 |
|
|
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.1114920649788E-06 |
|
|
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.7944519905566E-08 |
|
|
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.9800423137612E-30 |
|
|
O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.6351788747850E-66 |
|
|
-1.2128673458838E+03
|
|
---------------------------------------------------------------------------------------------------------------------------------------------------
|
|
|
|
|
|
Counters: Iterations Time (seconds)
|
|
vcs_basopt: 2 NA
|
|
vcs_TP: 18 NA
|
|
--------------------------------------------------------------------------------
|
|
--------------------------------------------------------------------------------
|
|
|
|
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
|
vcs_basopt: 2 2 NA
|
|
vcs_TP: 1 18 NA
|
|
vcs_inest: 1 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 3304.61 6.629e+04 J/K
|
|
Gibbs function -1.44958e+07 -2.908e+08 J
|
|
heat capacity c_p 3053.16 6.125e+04 J/K
|
|
heat capacity c_v <not implemented>
|
|
|
|
X Molalities Chem.Pot. ChemPotSS ActCoeffMolal
|
|
(J/kmol) (J/kmol)
|
|
------------- ------------ ------------ ------------ ------------
|
|
H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
|
|
Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
|
|
H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
|
|
Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
|
|
OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
|
|
|
|
*************** air *****************
|
|
Moles: 4.09718
|
|
|
|
air:
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 1.13533 kg/m^3
|
|
mean mol. weight 27.7763 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -206497 -5.736e+06 J
|
|
internal energy -295744 -8.215e+06 J
|
|
entropy 6929.48 1.925e+05 J/K
|
|
Gibbs function -2.27252e+06 -6.312e+07 J
|
|
heat capacity c_p 1052.34 2.923e+04 J/K
|
|
heat capacity c_v 753.001 2.092e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
O2 2.1836e-69 2.51554e-69 -182.771
|
|
H2 4.57308e-08 3.31893e-09 -32.6177
|
|
CO2 0 0
|
|
H2O 0.0237184 0.0153834 -124.003
|
|
NaCl 9.76193e-33 2.05395e-32 -174.517
|
|
N2 0.976281 0.984617 -23.0692
|
|
OH 9.14616e-08 5.60016e-08 -107.694
|
|
|
|
*************** NaCl(S) *****************
|
|
Moles: 4.7877
|
|
|
|
NaCl(S):
|
|
|
|
temperature 298.15 K
|
|
pressure 101325 Pa
|
|
density 2165 kg/m^3
|
|
mean mol. weight 58.4425 amu
|
|
|
|
1 kg 1 kmol
|
|
----------- ------------
|
|
enthalpy -7.03462e+06 -4.111e+08 J
|
|
internal energy -7.03467e+06 -4.111e+08 J
|
|
entropy 1233.85 7.211e+04 J/K
|
|
Gibbs function -7.4025e+06 -4.326e+08 J
|
|
heat capacity c_p 864.119 5.05e+04 J/K
|
|
heat capacity c_v 864.119 5.05e+04 J/K
|
|
|
|
X Y Chem. Pot. / RT
|
|
------------- ------------ ------------
|
|
NaCl(S) 1 1 -174.517
|
|
|
|
NUMBER OF SUCCESSES = 1
|
|
NUMBER OF FAILURES = 0
|