Rebaselined for new units treatment
This commit is contained in:
Harry Moffat
parent
e1e8cba0b6
commit
72d3f7b7f7
3 changed files with 2024 additions and 2161 deletions
File diff suppressed because it is too large
Load diff
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@ -4,8 +4,8 @@ Unknown Cantera EOS to VCSnonideal: 45012
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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_gMols
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H2O(L) 0 NaCl_electrolyte 2000
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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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@ -15,16 +15,16 @@ Unknown Cantera EOS to VCSnonideal: 45012
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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 4000
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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) 5000
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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(gmol)
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03
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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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@ -36,8 +36,8 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_gMols
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H2O(L) 0 NaCl_electrolyte 2000
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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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@ -47,16 +47,16 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00
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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 4000
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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) 5000
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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(gmol)
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+03
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+03
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+03
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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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@ -69,7 +69,7 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00
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Solve a constant T, P problem:
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T = 298.15 K
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Pres = 0.999951 atm
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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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@ -89,20 +89,20 @@ NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles
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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_gmol ElemType ElActive
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O 2.000000000000E+03 0 1
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H 4.000000000000E+03 0 1
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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+03 0 1
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Na 5.000000000000E+03 0 1
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Cl 5.000000000000E+03 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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@ -142,12 +142,12 @@ VCS CALCULATION METHOD
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ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
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O 2.000000000000E+03 2.000000000000E+03 0
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H 4.000000000000E+03 4.000000000000E+03 0
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O 2.000000000000E+00 2.000000000000E+00 0
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H 4.000000000000E+00 4.000000000000E+00 0
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C 0.000000000000E+00 0.000000000000E+00 0
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N 8.000000000000E+03 8.000000000000E+03 0
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Na 5.000000000000E+03 5.000000000000E+03 0
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Cl 5.000000000000E+03 5.000000000000E+03 0
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N 8.000000000000E+00 8.000000000000E+00 0
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Na 5.000000000000E+00 5.000000000000E+00 0
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Cl 5.000000000000E+00 5.000000000000E+00 0
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cn 0.000000000000E+00 0.000000000000E+00 2
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Fe 0.000000000000E+00 0.000000000000E+00 0
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E 0.000000000000E+00 0.000000000000E+00 1
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@ -160,19 +160,19 @@ VCS CALCULATION METHOD
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SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
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O H C N Na Cl cn Fe E Si Ca SI(I)
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Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+03 Mol_Num
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Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 5.00000E+03 Mol_Num
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N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+03 Mol_Num
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H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 1.87965E+03 Mol_Num
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OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E+02 Mol_Num
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Na+ 0 0 0 0 1 0 1 0 -1 0 0 1 -2.57752E+08 5.00000E+00 Mol_Num
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Cl- 0 0 0 0 0 1 -1 0 1 0 0 1 -1.83974E+08 5.00000E+00 Mol_Num
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N2 0 0 0 2 0 0 0 0 0 0 0 2 -5.71282E+07 4.00000E+00 Mol_Num
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H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 1 -3.06686E+08 1.87965E+00 Mol_Num
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OH- 1 1 0 0 0 0 -1 0 1 0 0 1 -2.26784E+08 1.20348E-01 Mol_Num
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CO2 2 0 1 0 0 0 0 0 0 0 0 2 -4.57249E+08 0.00000E+00 Mol_Num
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H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 3.60968E-13 Mol_Num
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H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E+02 Mol_Num
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H2 0 2 0 0 0 0 0 0 0 0 0 2 -3.89624E+07 1.86050E-14 Mol_Num
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H+ 0 1 0 0 0 0 1 0 -1 0 0 1 0.00000E+00 1.20348E-01 Mol_Num
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H2O 1 2 0 0 0 0 0 0 0 0 0 2 -2.98124E+08 2.25617E-20 Mol_Num
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NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 1.84225E-52 Mol_Num
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O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-35 Mol_Num
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NaCl 0 0 0 0 1 1 0 0 0 0 0 2 -2.49904E+08 3.54670E-44 Mol_Num
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O2 2 0 0 0 0 0 0 0 0 0 0 2 -6.11650E+07 1.54458E-41 Mol_Num
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NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 0 -4.32620E+08 0.00000E+00 Mol_Num
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OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 1.17668E-12 Mol_Num
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OH 1 1 0 0 0 0 0 0 0 0 0 2 -2.26793E+08 3.72100E-14 Mol_Num
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@ -184,39 +184,39 @@ VCS CALCULATION METHOD
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--------------------------------------------------------------------------------
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Temperature = 3e+02 Kelvin
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Pressure = 1.0132e+05 Pa
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Volume = 1.0041e+05 cm**3
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Volume = 100.41 m**3
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--------------------------------------------------------------------------------
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Species Equilibrium moles Mole Fraction ChemPot/RT SpecUnkType
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Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
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--------------------------------------------------------------------------------
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N2 4.0000000E+03 9.7628143E-01 -2.3069E+01 0
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NaCl(S) 4.7876981E+03 1.0000000E+00 -1.7452E+02 0
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Na+ 2.1230193E+02 9.1217525E-02 -1.0214E+02 0
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H2O(L) 1.9028209E+03 8.1756495E-01 -1.2400E+02 0
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OH- 1.8416226E-06 7.9127051E-10 -1.0883E+02 0
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OH 3.7473450E-04 9.1461582E-08 -1.0769E+02 0
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CO2 0.0000000E+00 0.0000000E+00 -5.1513E+02 0
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Cl- 2.1230193E+02 9.1217525E-02 -7.2377E+01 MolNum
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H2O 9.7178674E+01 2.3718434E-02 -1.2400E+02 MolNum
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H2 1.8736725E-04 4.5730791E-08 -3.2618E+01 MolNum
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H+ 1.8416226E-06 7.9127051E-10 -1.5174E+01 MolNum
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NaCl 3.9996395E-29 9.7619344E-33 -1.7452E+02 MolNum
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O2 8.9465918E-66 2.1835979E-69 -1.8277E+02 MolNum
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N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
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NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0
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Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+02 0
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H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0
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OH- 1.8416226E-09 7.9127051E-10 -1.0883E+02 0
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OH 3.7473450E-07 9.1461582E-08 -1.0769E+02 0
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CO2 0.0000000E+00 0.0000000E+00 -5.0822E+02 0
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Cl- 2.1230193E-01 9.1217525E-02 -7.2377E+01 KMolNum
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H2O 9.7178674E-02 2.3718434E-02 -1.2400E+02 KMolNum
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H2 1.8736725E-07 4.5730791E-08 -3.2618E+01 KMolNum
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H+ 1.8416226E-09 7.9127051E-10 -1.5174E+01 KMolNum
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NaCl 3.9996395E-32 9.7619345E-33 -1.7452E+02 KMolNum
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O2 8.9465959E-69 2.1835989E-69 -1.8277E+02 KMolNum
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--------------------------------------------------------------------------------
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-------------------------------------------------------------------------------------------------------------------
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|ComponentID| 0 1 2 3 4 5 6 | |
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| Components| N2 NaCl(S) Na+ H2O(L) OH- OH CO2 | |
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NonComponent | Moles | 4e+03 4.79e+03 212 1.9e+03 1.84e-06 0.000375 0 | DG/RT Rxn |
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NonComponent | Moles | 4 4.79 0.212 1.9 1.84e-09 3.75e-07 0 | DG/RT Rxn |
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-------------------------------------------------------------------------------------------------------------------
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7 H+ | 1.84e-06 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | 5.37e-10 |
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8 H2O | 97.2 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -4.55e-11 |
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9 NaCl | 4e-29 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | -4.15e-09 |
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10 O2 | 8.95e-66 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | -4.6e-07 |
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11 Cl- | 212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 6.5e-10 |
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12 H2 | 0.000187 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -1.96e-10 |
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7 H+ | 1.84e-09 | 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 | -4.49e-09 |
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8 H2O | 0.0972 | 0.00 0.00 0.00 -1.00 0.00 0.00 0.00 | -9.44e-10 |
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9 NaCl | 4e-32 | 0.00 -1.00 0.00 0.00 0.00 0.00 0.00 | 0 |
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10 O2 | 8.95e-69 | 0.00 0.00 0.00 2.00 0.00 -4.00 0.00 | 0 |
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11 Cl- | 0.212 | 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 | 1.35e-09 |
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12 H2 | 1.87e-07 | 0.00 0.00 0.00 -2.00 0.00 2.00 0.00 | -2.1e-09 |
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-------------------------------------------------------------------------------------------------------------------
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@ -225,25 +225,25 @@ VCS CALCULATION METHOD
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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| ElementID | 0 1 2 3 4 5 6 7 8 9 10 | |
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| Element | O H C N Na Cl cn_NaCl_el Fe E Si Ca | |
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PhaseName | MolTarget | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | Gibbs Total |
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PhaseName |KMolTarget | 2 4 0 8 5 5 0 0 0 0 0 | Gibbs Total |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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0 NaCl_electro | 2.327e+03 | 1.9e+03 3.81e+03 0 0 212 212 0 0 0 0 0 | -2.73006234953E+05 |
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1 air | 4.097e+03 | 97.2 194 0 8e+03 4e-29 4e-29 0 0 0 0 0 | -1.04327434127E+05 |
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2 NaCl(S) | 4.788e+03 | 0 0 0 0 4.79e+03 4.79e+03 0 0 0 0 0 | -8.35533676804E+05 |
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0 NaCl_electro | 2.327e+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234974E+02 |
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1 air | 4.097e+00 | 0.0972 0.194 0 8 4e-32 4e-32 0 0 0 0 0 | -1.04327434115E+02 |
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2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676795E+02 |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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TOTAL | 1.121e+04 | 2e+03 4e+03 0 8e+03 5e+03 5e+03 0 0 0 0 0 | -1.21286734588E+06 |
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TOTAL | 1.121e+01 | 2 4 0 8 5 5 0 0 0 0 0 | -1.21286734588E+03 |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+06
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Total Dimensionless Gibbs Free Energy = G/RT = -1.2128673E+03
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Elemental Abundances: Actual Target Type ElActive
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O 2.000000000000E+03 2.000000000000E+03 0 1
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H 4.000000000000E+03 4.000000000000E+03 0 1
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Elemental Abundances (kmol): Actual Target Type ElActive
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O 2.000000000000E+00 2.000000000000E+00 0 1
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H 4.000000000000E+00 4.000000000000E+00 0 1
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C 0.000000000000E+00 0.000000000000E+00 0 1
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N 8.000000000000E+03 8.000000000000E+03 0 1
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Na 5.000000000000E+03 5.000000000000E+03 0 1
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Cl 5.000000000000E+03 5.000000000000E+03 0 1
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N 8.000000000000E+00 8.000000000000E+00 0 1
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Na 5.000000000000E+00 5.000000000000E+00 0 1
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Cl 5.000000000000E+00 5.000000000000E+00 0 1
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cn 0.000000000000E+00 0.000000000000E+00 2 1
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Fe 0.000000000000E+00 0.000000000000E+00 0 1
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E 0.000000000000E+00 0.000000000000E+00 1 0
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@ -254,33 +254,33 @@ Elemental Abundances: Actual Target Type
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---------------------------------------------------------------------------------------------
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Chemical Potentials of the Species: (dimensionless)
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(RT = 2.47896e+06 J/kmol)
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Name TMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)
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Name TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)
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-------------------------------------------------------------------------------------------------------------------
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N2 4.0000000E+03 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 |
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NaCl(S) 4.7876981E+03 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
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Na+ 2.1230193E+02 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
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H2O(L) 1.9028209E+03 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
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OH- 1.8416226E-06 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
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OH 3.7473450E-04 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 |
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CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.3067997E+02 | 0.0000000E+00 | -5.1513E+02 |
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Cl- 2.1230193E+02 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
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H2O 9.7178674E+01 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 |
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H2 1.8736725E-04 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 |
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H+ 1.8416226E-06 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
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NaCl 3.9996395E-29 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 |
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O2 8.9465918E-66 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
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N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 |
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NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 |
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Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 | ( 4.0165350E+00)
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H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 |
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OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 | ( 4.0165350E+00)
|
||||
OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 |
|
||||
CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 |
|
||||
Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 | ( 4.0165350E+00)
|
||||
H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 |
|
||||
H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 |
|
||||
H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 | ( 4.0165350E+00)
|
||||
NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 |
|
||||
O2 8.9465959E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 |
|
||||
-------------------------------------------------------------------------------------------------------------------
|
||||
|
||||
|
||||
Counters: Iterations Time (seconds)
|
||||
vcs_basopt: 2 NA
|
||||
vcs_TP: 40 NA
|
||||
vcs_TP: 38 NA
|
||||
--------------------------------------------------------------------------------
|
||||
--------------------------------------------------------------------------------
|
||||
|
||||
TCounters: Num_Calls Total_Its Total_Time (seconds)
|
||||
vcs_basopt: 2 2 NA
|
||||
vcs_TP: 1 40 NA
|
||||
vcs_TP: 1 38 NA
|
||||
vcs_inest: 1 NA
|
||||
vcs_TotalTime: NA
|
||||
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@ Temperature = 298.15 kelvin
|
|||
Pressure = 1.0132e+05 Pascal
|
||||
Total Volume = 100.41 m**3
|
||||
Number Basis optimizations = 2
|
||||
Number VCS iterations = 40
|
||||
Number VCS iterations = 38
|
||||
Name, Phase, PhaseMoles, Mole_Fract, Molalities, ActCoeff, Activity,ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume
|
||||
, , (kmol), , , , , (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)
|
||||
H2O(L), NaCl_electrolyte, 2.327e+00, 8.176e-01, 5.551e+01, 9.173e-01, 7.500e-01, -3.067e+02, -3.074e+02, 1.903e+00, 1.800e-02, 3.838e-02
|
||||
|
|
|
|||
|
Loading…
Add table
Reference in a new issue