394 lines
26 KiB
Text
394 lines
26 KiB
Text
Unknown Cantera EOS to VCSnonideal: 45012
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================================================================================
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================ Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_kMols
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H2O(L) 0 NaCl_electrolyte 2
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Cl- 0 NaCl_electrolyte 0
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H+ 0 NaCl_electrolyte 0
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Na+ 0 NaCl_electrolyte 0
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OH- 0 NaCl_electrolyte 0
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O2 1 air 0
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H2 1 air 0
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CO2 1 air 0
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H2O 1 air 0
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NaCl 1 air 0
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N2 1 air 4
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OH 1 air 0
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NaCl(S) 2 NaCl(S) 5
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol)
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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================================================================================
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================ Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
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================================================================================
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================================================================================
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==================== Cantera_to_vprob: START OF PROBLEM STATEMENT ====================
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================================================================================
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_kMols
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H2O(L) 0 NaCl_electrolyte 2
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Cl- 0 NaCl_electrolyte 0
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H+ 0 NaCl_electrolyte 0
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Na+ 0 NaCl_electrolyte 0
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OH- 0 NaCl_electrolyte 0
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O2 1 air 0
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H2 1 air 0
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CO2 1 air 0
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H2O 1 air 0
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NaCl 1 air 0
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N2 1 air 4
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OH 1 air 0
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NaCl(S) 2 NaCl(S) 5
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles(kmol)
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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================================================================================
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==================== Cantera_to_vprob: END OF PROBLEM STATEMENT ====================
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================================================================================
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================================================================================
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==================== VCS_PROB: PROBLEM STATEMENT ===============================
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================================================================================
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Solve a constant T, P problem:
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T = 298.15 K
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Pres = 1 atm
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Phase IDs of species
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species phaseID phaseName Initial_Estimated_Moles Species_Type
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H2O(L) 0 NaCl_electrolyte 2 Mol_Num
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Cl- 0 NaCl_electrolyte 0 Mol_Num
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H+ 0 NaCl_electrolyte 0 Mol_Num
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Na+ 0 NaCl_electrolyte 0 Mol_Num
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OH- 0 NaCl_electrolyte 0 Mol_Num
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O2 1 air 0 Mol_Num
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H2 1 air 0 Mol_Num
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CO2 1 air 0 Mol_Num
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H2O 1 air 0 Mol_Num
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NaCl 1 air 0 Mol_Num
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N2 1 air 4 Mol_Num
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OH 1 air 0 Mol_Num
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NaCl(S) 2 NaCl(S) 5 Mol_Num
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--------------------------------------------------------------------------------
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Information about phases
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PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert TKmoles
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NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
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air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
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NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
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Elemental Abundances: Target_kmol ElemType ElActive
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O 2.000000000000E+00 0 1
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H 4.000000000000E+00 0 1
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C 0.000000000000E+00 0 1
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Fe 0.000000000000E+00 0 1
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Si 0.000000000000E+00 0 1
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N 8.000000000000E+00 0 1
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Na 5.000000000000E+00 0 1
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Cl 5.000000000000E+00 0 1
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E 0.000000000000E+00 1 0
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cn 0.000000000000E+00 2 1
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Ca 0.000000000000E+00 0 1
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Chemical Potentials: (J/kmol)
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Species (phase) SS0ChemPot StarChemPot
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H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08
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Cl- -1.83974e+08 -1.83974e+08
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H+ 0 0
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Na+ -2.57752e+08 -2.57752e+08
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OH- -2.26784e+08 -2.26784e+08
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O2 air -6.1165e+07 -6.1165e+07
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H2 -3.89624e+07 -3.89624e+07
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CO2 -4.57249e+08 -4.57249e+08
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H2O -2.98124e+08 -2.98124e+08
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NaCl -2.49904e+08 -2.49904e+08
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N2 -5.71282e+07 -5.71282e+07
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OH -2.26793e+08 -2.26793e+08
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NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08
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================================================================================
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==================== VCS_PROB: END OF PROBLEM STATEMENT ========================
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================================================================================
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VCS CALCULATION METHOD
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MultiPhase Object
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13 SPECIES
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11 ELEMENTS
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7 COMPONENTS
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3 PHASES
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PRESSURE 101325 Pa
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TEMPERATURE 298.150 K
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PHASE1 INERTS 0.000
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PHASE2 INERTS 0.000
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ELEMENTAL ABUNDANCES CORRECT FROM ESTIMATE Type
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O 2.000000000000E+00 2.000000000000E+00 0
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H 4.000000000000E+00 4.000000000000E+00 0
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C 0.000000000000E+00 0.000000000000E+00 0
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N 8.000000000000E+00 8.000000000000E+00 0
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Na 5.000000000000E+00 5.000000000000E+00 0
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Cl 5.000000000000E+00 5.000000000000E+00 0
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cn 0.000000000000E+00 0.000000000000E+00 2
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Fe 0.000000000000E+00 0.000000000000E+00 0
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E 0.000000000000E+00 0.000000000000E+00 1
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Si 0.000000000000E+00 0.000000000000E+00 0
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Ca 0.000000000000E+00 0.000000000000E+00 0
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USER ESTIMATE OF EQUILIBRIUM
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Stan. Chem. Pot. in J/kmol
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SPECIES FORMULA VECTOR STAN_CHEM_POT EQUILIBRIUM_EST. Species_Type
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O H C N Na Cl cn_N Fe E Si Ca PhaseID
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NaCl(S) 0 0 0 0 1 1 0 0 0 0 0 2 -4.32620E+08 5.00000E+00 Mol_Num
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N2 0 0 0 2 0 0 0 0 0 0 0 1 -5.71282E+07 4.00000E+00 Mol_Num
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H2O(L) 1 2 0 0 0 0 0 0 -0 0 0 0 -3.06686E+08 2.00000E+00 Mol_Num
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H+ 0 1 0 0 0 0 1 0 -1 0 0 0 0.00000E+00 0.00000E+00 Mol_Num
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Na+ 0 0 0 0 1 0 1 0 -1 0 0 0 -2.57752E+08 0.00000E+00 Mol_Num
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OH 1 1 0 0 0 0 0 0 0 0 0 1 -2.26793E+08 0.00000E+00 Mol_Num
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CO2 2 0 1 0 0 0 0 0 0 0 0 1 -4.57249E+08 0.00000E+00 Mol_Num
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H2 0 2 0 0 0 0 0 0 0 0 0 1 -3.89624E+07 0.00000E+00 Mol_Num
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H2O 1 2 0 0 0 0 0 0 0 0 0 1 -2.98124E+08 0.00000E+00 Mol_Num
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NaCl 0 0 0 0 1 1 0 0 0 0 0 1 -2.49904E+08 0.00000E+00 Mol_Num
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Cl- 0 0 0 0 0 1 -1 0 1 0 0 0 -1.83974E+08 0.00000E+00 Mol_Num
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O2 2 0 0 0 0 0 0 0 0 0 0 1 -6.11650E+07 0.00000E+00 Mol_Num
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OH- 1 1 0 0 0 0 -1 0 1 0 0 0 -2.26784E+08 0.00000E+00 Mol_Num
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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VCS_TP REPORT
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--------------------------------------------------------------------------------
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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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total Volume = 100.41 m**3
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--------------------------------------------------------------------------------
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Species Equilibrium kmoles Mole Fraction ChemPot/RT SpecUnkType
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--------------------------------------------------------------------------------
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NaCl(S) 4.7876981E+00 1.0000000E+00 -1.7452E+02 0
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N2 4.0000000E+00 9.7628143E-01 -2.3069E+01 0
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H2O(L) 1.9028209E+00 8.1756495E-01 -1.2400E+02 0
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Na+ 2.1230193E-01 9.1217525E-02 -1.0214E+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 8.9465967E-69 2.1835990E-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| NaCl(S) N2 H2O(L) Na+ OH- OH CO2 | |
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NonComponent | Moles | 4.79 4 1.9 0.212 1.84e-09 3.75e-07 0 | DG/RT Rxn |
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-------------------------------------------------------------------------------------------------------------------
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7 H+ | 1.84e-09 | 0.00 0.00 -1.00 0.00 1.00 0.00 0.00 | 2.93e-09 |
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8 H2O | 0.0972 | 0.00 0.00 -1.00 0.00 0.00 0.00 0.00 | 5.58e-10 |
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9 NaCl | 4e-32 | -1.00 0.00 0.00 0.00 0.00 0.00 0.00 | 7.14e-10 |
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10 Cl- | 0.212 | -1.00 0.00 0.00 1.00 0.00 0.00 0.00 | -5.8e-10 |
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11 H2 | 1.87e-07 | 0.00 0.00 -2.00 0.00 0.00 2.00 0.00 | 1.21e-09 |
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12 O2 | 8.95e-69 | 0.00 0.00 2.00 0.00 0.00 -4.00 0.00 | 7.89e-08 |
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-------------------------------------------------------------------------------------------------------------------
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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 |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+00 | 1.9 3.81 0 0 0.212 0.212 0 0 0 0 0 | -2.73006234929E+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 | -1.04327434136E+02 |
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2 NaCl(S) | 4.788e+00 | 0 0 0 0 4.79 4.79 0 0 0 0 0 | -8.35533676818E+02 |
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------------------------------------------------------------------------------------------------------------------------------------------------------------------------
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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+03
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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+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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Si 0.000000000000E+00 0.000000000000E+00 0 1
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Ca 0.000000000000E+00 0.000000000000E+00 0 1
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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 TKMoles StandStateChemPot ln(AC) ln(X_i) | F z_i phi | ChemPot | (-lnMnaught)| (MolNum ChemPot)|
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---------------------------------------------------------------------------------------------------------------------------------------------------
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NaCl(S) 4.7876981E+00 -1.7451679E+02 0.0000000E+00 0.0000000E+00 | 0.0000000E+00 | -1.7452E+02 | | -8.355336768E+02 |
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N2 4.0000000E+00 -2.3045225E+01 0.0000000E+00 -2.4004385E-02 | 0.0000000E+00 | -2.3069E+01 | | -9.227691608E+01 |
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H2O(L) 1.9028209E+00 -1.2371551E+02 -8.6317426E-02 -2.0142493E-01 | 0.0000000E+00 | -1.2400E+02 | | -2.359559843E+02 |
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Na+ 2.1230193E-01 -1.0397591E+02 2.1455966E-01 -2.3945082E+00 | 0.0000000E+00 | -1.0214E+02 |(4.01653E+00)| -2.168437494E+01 |
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OH- 1.8416226E-09 -9.1483483E+01 -4.0506365E-01 -2.0957381E+01 |-0.0000000E+00 | -1.0883E+02 |(4.01653E+00)| -2.004226720E-07 |
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OH 3.7473450E-07 -9.1487045E+01 0.0000000E+00 -1.6207347E+01 | 0.0000000E+00 | -1.0769E+02 | | -4.035680380E-05 |
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CO2 0.0000000E+00 -1.8445182E+02 0.0000000E+00 -3.2377221E+02 | 0.0000000E+00 | -5.0822E+02 | | -0.000000000E+00 |
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Cl- 2.1230193E-01 -7.4214051E+01 2.1455966E-01 -2.3945082E+00 |-0.0000000E+00 | -7.2377E+01 |(4.01653E+00)| -1.536587545E+01 |
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H2O 9.7178674E-02 -1.2026175E+02 0.0000000E+00 -3.7415027E+00 | 0.0000000E+00 | -1.2400E+02 | | -1.205047159E+01 |
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H2 1.8736725E-07 -1.5717224E+01 0.0000000E+00 -1.6900494E+01 | 0.0000000E+00 | -3.2618E+01 | | -6.111492072E-06 |
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H+ 1.8416226E-09 0.0000000E+00 1.7669883E+00 -2.0957381E+01 | 0.0000000E+00 | -1.5174E+01 |(4.01653E+00)| -2.794452002E-08 |
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NaCl 3.9996395E-32 -1.0080997E+02 0.0000000E+00 -7.3706817E+01 | 0.0000000E+00 | -1.7452E+02 | | -6.980042319E-30 |
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O2 8.9465967E-69 -2.4673669E+01 0.0000000E+00 -1.5809740E+02 | 0.0000000E+00 | -1.8277E+02 | | -1.635179010E-66 |
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-1.212867346E+03
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---------------------------------------------------------------------------------------------------------------------------------------------------
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Counters: Iterations Time (seconds)
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vcs_basopt: 3 NA
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vcs_TP: 31 NA
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--------------------------------------------------------------------------------
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--------------------------------------------------------------------------------
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TCounters: Num_Calls Total_Its Total_Time (seconds)
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vcs_basopt: 3 3 NA
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vcs_TP: 1 31 NA
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vcs_inest: 0 NA
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vcs_TotalTime: NA
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Results from vcs:
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Temperature = 298.15 Kelvin
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Pressure = 101325 Pa
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-------------------------------------------------------------
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Name Mole_Number(kmol) Mole_Fraction Chem_Potential (J/kmol)
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-------------------------------------------------------------
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H2O(L) 1.903e+00 8.176e-01 -3.074e+08
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Cl- 2.123e-01 9.122e-02 -1.794e+08
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H+ 1.842e-09 7.913e-10 -3.762e+07
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Na+ 2.123e-01 9.122e-02 -2.532e+08
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OH- 1.842e-09 7.913e-10 -2.698e+08
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O2 8.947e-69 2.184e-69 -4.531e+08
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H2 1.874e-07 4.573e-08 -8.086e+07
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CO2 0.000e+00 0.000e+00 -1.000e+300
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H2O 9.718e-02 2.372e-02 -3.074e+08
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NaCl 4.000e-32 9.762e-33 -4.326e+08
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N2 4.000e+00 9.763e-01 -5.719e+07
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OH 3.747e-07 9.146e-08 -2.670e+08
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NaCl(S) 4.788e+00 1.000e+00 -4.326e+08
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-------------------------------------------------------------
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*************** NaCl_electrolyte *****************
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Moles: 2.32742
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NaCl_electrolyte:
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temperature 298.15 K
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pressure 101325 Pa
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density 1216.41 kg/m^3
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mean mol. weight 20.0596 amu
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potential 0 V
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pH 6.59
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1 kg 1 kmol
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----------- ------------
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enthalpy -1.35106e+07 -2.71e+08 J
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internal energy -1.35107e+07 -2.71e+08 J
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entropy 3304.6 6.629e+04 J/K
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Gibbs function -1.44958e+07 -2.908e+08 J
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heat capacity c_p 3053.16 6.125e+04 J/K
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heat capacity c_v <not implemented>
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X Molalities Chem.Pot. ChemPotSS ActCoeffMolal
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(J/kmol) (J/kmol)
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------------- ------------ ------------ ------------ ------------
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H2O(L) 0.817565 55.5084 -3.07399e+08 -3.06686e+08 0.917303
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Cl- 0.0912175 6.1932 -1.79421e+08 -1.83974e+08 1.01322
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H+ 7.91271e-10 5.37232e-08 -3.76154e+07 0 4.78537
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Na+ 0.0912175 6.1932 -2.53199e+08 -2.57752e+08 1.01322
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OH- 7.91271e-10 5.37232e-08 -2.69784e+08 -2.26784e+08 0.545262
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*************** air *****************
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Moles: 4.09718
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air:
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temperature 298.15 K
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pressure 101325 Pa
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density 1.13533 kg/m^3
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mean mol. weight 27.7763 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -206497 -5.736e+06 J
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internal energy -295744 -8.215e+06 J
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entropy 6929.48 1.925e+05 J/K
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Gibbs function -2.27252e+06 -6.312e+07 J
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heat capacity c_p 1052.34 2.923e+04 J/K
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heat capacity c_v 753.001 2.092e+04 J/K
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X Y Chem. Pot. / RT
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------------- ------------ ------------
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O2 2.1836e-69 2.51554e-69 -182.771
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H2 4.57308e-08 3.31893e-09 -32.6177
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CO2 0 0
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H2O 0.0237184 0.0153834 -124.003
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NaCl 9.76193e-33 2.05395e-32 -174.517
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N2 0.976281 0.984617 -23.0692
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OH 9.14616e-08 5.60016e-08 -107.694
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*************** NaCl(S) *****************
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Moles: 4.7877
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NaCl(S):
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temperature 298.15 K
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pressure 101325 Pa
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density 2165 kg/m^3
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mean mol. weight 58.4425 amu
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1 kg 1 kmol
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----------- ------------
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enthalpy -7.03462e+06 -4.111e+08 J
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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
|