commited a test problem.
This commit is contained in:
Harry Moffat
parent
c97246f0af
commit
151bdcaa22
12 changed files with 4107 additions and 0 deletions
13
test_problems/VCSnonideal/NaCl_equil/.cvsignore
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13
test_problems/VCSnonideal/NaCl_equil/.cvsignore
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.d0.txt.swp
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.depends
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Makefile
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diff_csv.txt
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diff_dout.txt
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diff_out.txt
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dout.txt
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err_dout.txt
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err_out.txt
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nacl_equil
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nacl_equil.d
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out.txt
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vcs_equilibrate_res.csv
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243
test_problems/VCSnonideal/NaCl_equil/HMW_NaCl.xml
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243
test_problems/VCSnonideal/NaCl_equil/HMW_NaCl.xml
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<?xml version="1.0"?>
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<!--
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$Id$
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$Source$
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$Name$
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NaCl modeling Based on the Silvester&Pitzer 1977 treatment:
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(L. F. Silvester, K. S. Pitzer, "Thermodynamics of Electrolytes:
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8. High-Temperature Properties, including Enthalpy and Heat
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Capacity, with application to sodium chloride",
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J. Phys. Chem., 81, 19 1822 - 1828 (1977)
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-->
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<ctml>
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<phase id="NaCl_electrolyte" dim="3">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) Cl- H+ Na+ OH-
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 101325.0 </pressure>
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<soluteMolalities>
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Na+:6.0954
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Cl-:6.0954
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H+:2.1628E-9
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OH-:1.3977E-6
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</soluteMolalities>
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</state>
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<thermo model="HMW">
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<standardConc model="solvent_volume" />
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<activityCoefficients model="Pitzer" TempModel="complex1">
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<!-- Pitzer Coefficients
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These coefficients are from Pitzer's main
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paper, in his book.
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-->
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<A_Debye model="water" />
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<ionicRadius default="3.042843" units="Angstroms">
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</ionicRadius>
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<binarySaltParameters cation="Na+" anion="Cl-">
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<beta0> 0.0765, 0.008946, -3.3158E-6,
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-777.03, -4.4706
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</beta0>
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<beta1> 0.2664, 6.1608E-5, 1.0715E-6, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.00127, -4.655E-5, 0.0,
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33.317, 0.09421
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</Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="H+" anion="Cl-">
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<beta0> 0.1775, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.2945, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.0008, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<binarySaltParameters cation="Na+" anion="OH-">
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<beta0> 0.0864, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.253, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.0044, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2.0 </Alpha1>
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</binarySaltParameters>
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<thetaAnion anion1="Cl-" anion2="OH-">
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<Theta> -0.05 </Theta>
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</thetaAnion>
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<psiCommonCation cation="Na+" anion1="Cl-" anion2="OH-">
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<Theta> -0.05 </Theta>
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<Psi> -0.006 </Psi>
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</psiCommonCation>
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<thetaCation cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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</thetaCation>
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<psiCommonAnion anion="Cl-" cation1="Na+" cation2="H+">
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<Theta> 0.036 </Theta>
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<Psi> -0.004 </Psi>
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</psiCommonAnion>
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</activityCoefficients>
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<solvent> H2O(L) </solvent>
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</thermo>
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<elementArray datasrc="elements.xml"> O H C Fe Si N Na Cl E </elementArray>
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<kinetics model="none" >
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</kinetics>
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</phase>
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<speciesData id="species_waterSolution">
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<species name="H2O(L)">
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<!-- H2O(L) liquid standard state -> pure H2O
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The origin of the NASA polynomial is a bit murky. It does
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fit the vapor pressure curve at 298K adequately.
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-->
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<NASA Tmax="600.0" Tmin="273.14999999999998" P0="100000.0">
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<floatArray name="coeffs" size="7">
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7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
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2.781789810E-09, -4.188654990E+04, -2.882801370E+02
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</floatArray>
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</NASA>
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</thermo>
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<standardState model="waterPDSS">
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<!--
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. However,
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the result can be easily derived from ~ 1gm/cm**3)
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-->
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<molarVolume> 0.018068 </molarVolume>
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</standardState>
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</species>
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<species name="Na+">
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<!-- Na+ (aq) standard state based on the unity molality convention
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The shomate polynomial was created from the SUPCRT92
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J. Phys Chem Ref article, and the codata recommended
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values. DelHf(298.15) = -240.34 kJ/gmol
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S(298.15) = 58.45 J/gmolK
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There was a slight discrepency between those two, which was
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resolved in favor of codata.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> Na:1 E:-1 </atomArray>
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<charge> +1 </charge>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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12321.25829 , -54984.45383 , 91695.71717 ,
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-54412.15442 , -234.4221295 , -2958.883542 ,
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26449.31197
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</floatArray>
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</Shomate>
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</thermo>
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<standardState model="constant_incompressible">
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<!-- Na+ (aq) molar volume
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. We divide
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NaCl (aq) value by 2 to get this)
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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</species>
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<species name="Cl-">
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<!-- Cl- (aq) standard state based on the unity molality convention
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The shomate polynomial was created from the SUPCRT92
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J. Phys Chem Ref article, and the codata recommended
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values. DelHf(298.15) = -167.08 kJ/gmol
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S(298.15) = 56.60 J/gmolK
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There was a slight discrepency between those two, which was
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resolved in favor of codata.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> Cl:1 E:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<!-- Cl- (aq) molar volume
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Molar volume in m3 kmol-1.
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(this is from Pitzer, Peiper, and Busey. We divide
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NaCl (aq) value by 2 to get this)
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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56696.2042 , -297835.978 , 581426.549 ,
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-401759.991 , -804.301136 , -10873.8257 ,
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130650.697
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</floatArray>
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</Shomate>
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</thermo>
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</species>
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<species name="H+">
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<!-- H+ (aq) standard state based on the unity molality convention
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The H+ standard state is set to zeroes by convention. This
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includes it's contribution to the molar volume of solution.
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-->
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<atomArray> H:1 E:-1 </atomArray>
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<charge> +1 </charge>
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<standardState model="constant_incompressible">
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<molarVolume> 0.0 </molarVolume>
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</standardState>
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<thermo>
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<Mu0 Pref="100000.0" Tmax="625.15." Tmin="273.15">
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<H298 units="cal/mol"> 0.0 </H298>
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<numPoints> 3 </numPoints>
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<floatArray size="3" title="Mu0Values" units="Dimensionless">
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0.0 , 0.0, 0.0
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</floatArray>
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<floatArray size="3" title="Mu0Temperatures">
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273.15, 298.15 , 623.15
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</floatArray>
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</Mu0>
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</thermo>
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</species>
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<species name="OH-">
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<!-- OH- (aq) standard state based on the unity molality convention
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The shomate polynomial was created with data from the SUPCRT92
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J. Phys Chem Ref article, and from the codata recommended
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values. DelHf(298.15) = -230.015 kJ/gmol
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S(298.15) = -10.90 J/gmolK
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There was a slight discrepency between those two, which was
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resolved in favor of codata.
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Notes: the order of the polynomials can be decreased by
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dropping terms from the complete Shomate poly.
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-->
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<atomArray> O:1 H:1 E:1 </atomArray>
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<charge> -1 </charge>
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<standardState model="constant_incompressible">
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<!-- OH- (aq) molar volume
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This value is currently made up.
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-->
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<molarVolume> 0.00834 </molarVolume>
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</standardState>
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<thermo>
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<Shomate Pref="1 atm" Tmax=" 623.15" Tmin=" 298.00">
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<floatArray size="7">
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44674.99961 , -234943.0414 , 460522.8260 ,
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-320695.1836 , -638.5044716 , -8683.955813 ,
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102874.2667
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</floatArray>
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</Shomate>
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</thermo>
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</species>
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</speciesData>
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</ctml>
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119
test_problems/VCSnonideal/NaCl_equil/Makefile.in
Normal file
119
test_problems/VCSnonideal/NaCl_equil/Makefile.in
Normal file
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@ -0,0 +1,119 @@
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#!/bin/sh
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############################################################################
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#
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# Makefile to compile and link a C++ application to
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# Cantera.
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#
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#############################################################################
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# addition to suffixes
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.SUFFIXES : .d
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# the name of the executable program to be created
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PROG_NAME = nacl_equil
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# the object files to be linked together. List those generated from Fortran
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# and from C/C++ separately
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OBJS = nacl_equil.o
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# Location of the current build. Will assume that tests are run
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# in the source directory tree location
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src_dir_tree = 0
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# additional flags to be passed to the linker. If your program
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# requires other external libraries, put them here
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LINK_OPTIONS =
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#############################################################################
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# Check to see whether we are in the msvc++ environment
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os_is_win = @OS_IS_WIN@
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# Fortran libraries
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FORT_LIBS = @FLIBS@
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# the C++ compiler
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CXX = @CXX@
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#
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# The directory where Cantera include files may be found.
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#
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CANTERA_INCDIR=@ctroot@/build/include/cantera
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||||
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INCLUDE_DIRS = -I$(CANTERA_INCDIR)
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|
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# C++ compile flags
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CXX_FLAGS = @CXXFLAGS@ $(INCLUDE_DIRS)
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||||
|
||||
# Ending C++ linking libraries
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LCXX_END_LIBS = @LCXX_END_LIBS@
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# the directory where the Cantera libraries are located
|
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CANTERA_LIBDIR=@buildlib@
|
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#
|
||||
# Setup The Cantera Interface
|
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#
|
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CANTERA_LIBS=-lequil -lVCSnonideal -lthermo -ltpx -lctnumerics \
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-lctbase -lctlapack -lctblas -lctcxx
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|
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CANTERA_LIBDEP = \
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$(CANTERA_LIBDIR)/libequil.a \
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$(CANTERA_LIBDIR)/libVCSnonideal.a \
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$(CANTERA_LIBDIR)/libthermo.a \
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$(CANTERA_LIBDIR)/libtpx.a \
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$(CANTERA_LIBDIR)/libctnumerics.a \
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$(CANTERA_LIBDIR)/libctbase.a \
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$(CANTERA_LIBDIR)/libctlapack.a \
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$(CANTERA_LIBDIR)/libctblas.a \
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$(CANTERA_LIBDIR)/libctcxx.a
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||||
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||||
|
||||
# flags passed to the C++ compiler/linker for the linking step
|
||||
LCXX_FLAGS = -L$(CANTERA_LIBDIR) @CXXFLAGS@
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||||
|
||||
# How to compile C++ source files to object files
|
||||
.cpp.o:
|
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$(CXX) $(CXX_FLAGS) -c $<
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|
||||
# How to compile the dependency file
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||||
.cpp.d:
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g++ -MM $(CXX_FLAGS) $*.cpp > $*.d
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||||
|
||||
# List of dependency files to be created
|
||||
DEPENDS=$(OBJS:.o=.d)
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||||
|
||||
# Program Name
|
||||
PROGRAM = $(PROG_NAME)$(EXE_EXT)
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||||
|
||||
all: .depends $(PROGRAM)
|
||||
|
||||
$(PROGRAM): $(OBJS) $(CANTERA_LIBDEP)
|
||||
$(CXX) -o $(PROGRAM) $(OBJS) $(LCXX_FLAGS) $(LINK_OPTIONS) \
|
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$(CANTERA_LIBS) @LIBS@ $(FORT_LIBS) $(LCXX_END_LIBS)
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||||
|
||||
# depends target -> forces recalculation of dependencies
|
||||
depends:
|
||||
$(RM) *.d .depends
|
||||
@MAKE@ .depends
|
||||
|
||||
.depends: $(DEPENDS)
|
||||
cat *.d > .depends
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||||
|
||||
# Do the test -> For the windows vc++ environment, we have to skip checking on
|
||||
# whether the program is uptodate, because we don't utilize make
|
||||
# in that environment to build programs.
|
||||
test:
|
||||
ifeq ($(os_is_win), 1)
|
||||
else
|
||||
@MAKE@ $(PROGRAM)
|
||||
endif
|
||||
./runtest
|
||||
|
||||
clean:
|
||||
$(RM) $(OBJS) $(PROGRAM) $(DEPENDS) .depends diff.out out.txt \
|
||||
diff_csv.txt diff_out.txt err_out.txt vcs_equilibrate_res.csv
|
||||
(if test -d SunWS_cache ; then \
|
||||
$(RM) -rf SunWS_cache ; \
|
||||
fi )
|
||||
|
||||
39
test_problems/VCSnonideal/NaCl_equil/NaCl_Solid.xml
Normal file
39
test_problems/VCSnonideal/NaCl_equil/NaCl_Solid.xml
Normal file
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|
@ -0,0 +1,39 @@
|
|||
|
||||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase NaCl(S) -->
|
||||
<phase dim="3" id="NaCl(S)">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N Na Cl
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_NaCl(S)"> NaCl(S) </speciesArray>
|
||||
<thermo model="StoichSubstance">
|
||||
<density units="g/cm3">2.165</density>
|
||||
</thermo>
|
||||
<transport model="None"/>
|
||||
<kinetics model="none"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_NaCl(S)">
|
||||
|
||||
<!-- species NaCl(S) -->
|
||||
<species name="NaCl(S)">
|
||||
<atomArray> Na:1 Cl:1 </atomArray>
|
||||
<thermo>
|
||||
<Shomate Pref="1 bar" Tmax="1075.0" Tmin="250.0">
|
||||
<floatArray size="7">
|
||||
50.72389, 6.672267, -2.517167,
|
||||
10.15934, -0.200675, -427.2115,
|
||||
130.3973
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
<density units="g/cm3">2.165</density>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
152
test_problems/VCSnonideal/NaCl_equil/README
Normal file
152
test_problems/VCSnonideal/NaCl_equil/README
Normal file
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|
@ -0,0 +1,152 @@
|
|||
|
||||
|
||||
This is the classic problem of the solubility of NaCl in water.
|
||||
The result is a saturated solution of Na+ and Cl- in water in equilibrium
|
||||
with NaCl solid. This problem also has a gas phase consisting of N2, H2O,
|
||||
H2, and O2. CO2 has been thrown in as well. However, the element abundance
|
||||
of C is zero. So, CO2 should turn out to have a zero concentration.
|
||||
|
||||
|
||||
|
||||
The problem can be divided up into two parts: estimating the Gibbs
|
||||
reaction delta for
|
||||
Na+ + Cl- = NaCl(solid)
|
||||
|
||||
and estimating the activity coefficients for the electrolytes at
|
||||
the solubility limit.
|
||||
|
||||
By far the most important as always is estimating the delta G
|
||||
for the reaction above. Note the electrolytes are using the
|
||||
molality basis.
|
||||
|
||||
Using the NASA basis we get
|
||||
NaCl(solid) : Hf(298.15) = -411.1207 kJ/gmol
|
||||
S(298.15) = 72.1093 J/(gmol K)
|
||||
(from NIST Webbook)
|
||||
Gf(298.15) = -432.6200 kJ/gmol
|
||||
|
||||
From Codata key values for Thermodynamics:
|
||||
Cl- Hf(298.15) = -167.080 kJ/gmol
|
||||
S(298.15) = 56.60 J/(gmol K)
|
||||
Gf(298.15) = -183.9552 kJ/gmol
|
||||
|
||||
Na+ Hf(298.15) = -240.34 kJ/gmol
|
||||
S(298.15) = 58.45 J/(gmol K)
|
||||
-> Gf(298.15) = -257.7668 kJ/gmol
|
||||
|
||||
|
||||
Del(Gf)(298.15) = 9.1020 kJ/gmol
|
||||
|
||||
|
||||
|
||||
|
||||
In addition, the relative humidity of the salt solution may be compared
|
||||
to the humidity above a pure water solution in order to understand
|
||||
the effects of the lowering of the water activity.
|
||||
|
||||
|
||||
If you run the equilibrium calculation without salt, you get the
|
||||
equilibrium of water vapor above water, consistent with the
|
||||
current thermo.
|
||||
X_H2O(g) = 0.03169
|
||||
at 25C and 1atm
|
||||
|
||||
If you then run the calculation with a saturated salt solution you
|
||||
get a smaller amount of water vapor in equilibrium with the water
|
||||
electrolyte:
|
||||
|
||||
X_H2O(g) = 0.023243
|
||||
at 25V and 1atm
|
||||
|
||||
The ratio of these two numbers is the relative humidity at which
|
||||
the a saturated salt solution deliqueses from a salt particle.
|
||||
|
||||
rel humidity = 0.733
|
||||
|
||||
|
||||
This is a very important number in terms of its effect on aqueous
|
||||
corrosion.
|
||||
|
||||
|
||||
|
||||
|
||||
Next, let's compare the above calculation with the calculation presented
|
||||
in the current directory. First, getting Gabs from the cttables calculation:
|
||||
|
||||
G(298.15) NaCl(solid) = -432.6201 kJ/gmol
|
||||
|
||||
G(298.15) Na+ = -257.7668 kJ/gmol
|
||||
|
||||
G(298.15) Cl- = -183.9552 kJ/gmol
|
||||
|
||||
(note, Na+ and Cl- have screwed up H and S values. However, the
|
||||
G value seems to be correct).
|
||||
|
||||
Putting this together yields:
|
||||
Delta G = 9.1019 kJ / gmol
|
||||
|
||||
----------------------------------------------------------------------------
|
||||
H2O(l) = H+ + OH- Equilibrium Reaction
|
||||
------------------------------------------------------------------------
|
||||
|
||||
The equilibrium constant for water is given in Robinson and Stokes, p. 363
|
||||
and p.544.
|
||||
|
||||
10^(-13.996) = actCoef(H+) actCoef(OH-) Molal(H+) Molal(OH-) / activity_H2O.
|
||||
|
||||
This works out to a value of
|
||||
DeltaG = 79.88936 kJ/gmol
|
||||
DeltaH = 56.576 kJ/gmol
|
||||
DeptaCp = -194.68 J/K gmol
|
||||
|
||||
In the current database:
|
||||
G(298, OH-) = -226.7839 kJ / gmol
|
||||
G(298 H+) = 0.0
|
||||
G(298, H2O(L)) = -306.6858.
|
||||
-------------------------
|
||||
DeltaG = 79.902
|
||||
|
||||
Therefore, there is a slight error of 0.013 kJ/gmol, but the database is roughly correct.
|
||||
|
||||
|
||||
|
||||
Silvestre & Pitzer
|
||||
------------------------------------------------------------------------
|
||||
|
||||
The equilibrium condition for this simple system comes down to the
|
||||
following equation
|
||||
|
||||
Delta G = - 2 R T ln (m * actCoeff)
|
||||
|
||||
This is the basic test of the system.
|
||||
|
||||
Delta G = -2161 cal gmol-1 = -9.0416 kJ gmol-l
|
||||
M_sat = 6.146
|
||||
ActCoeff_mixed_molalityScale = 1.008
|
||||
|
||||
|
||||
Using the given files and conditions, I calculate equilibrium as:
|
||||
|
||||
Delta G = 9.1019 kJ gmol-l
|
||||
M_sat = 6.193
|
||||
ActCoeff_mixed_molalityScale = 1.0132
|
||||
|
||||
|
||||
Relative Humidity Lowering
|
||||
------------------------------------------------------
|
||||
from the saturated NaCl calculation using HMW
|
||||
x_H2O = 0.0237641
|
||||
From the pure water equilibrium case:
|
||||
x_H2O = 0.0316882
|
||||
|
||||
Therefore the relative humidity lowering is 0.7504
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
|
||||
145
test_problems/VCSnonideal/NaCl_equil/gas.xml
Normal file
145
test_problems/VCSnonideal/NaCl_equil/gas.xml
Normal file
|
|
@ -0,0 +1,145 @@
|
|||
<?xml version="1.0"?>
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes"/>
|
||||
|
||||
<!-- phase gas -->
|
||||
<phase dim="3" id="air">
|
||||
<elementArray datasrc="elements.xml">
|
||||
O H C Fe Ca N Na Cl
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_data">
|
||||
O2 H2 CO2 H2O NaCl N2 OH
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K">300.0</temperature>
|
||||
<pressure units="Pa">101325.0</pressure>
|
||||
</state>
|
||||
<thermo model="IdealGas"/>
|
||||
<kinetics model="GasKinetics"/>
|
||||
<transport model="Mix"/>
|
||||
</phase>
|
||||
|
||||
<!-- species definitions -->
|
||||
<speciesData id="species_data">
|
||||
|
||||
<!-- species O2 -->
|
||||
<species name="O2">
|
||||
<atomArray>O:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.782456360E+00, -2.996734150E-03, 9.847302000E-06, -9.681295080E-09,
|
||||
3.243728360E-12, -1.063943560E+03, 3.657675730E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.660960830E+00, 6.563655230E-04, -1.411494850E-07, 2.057976580E-11,
|
||||
-1.299132480E-15, -1.215977250E+03, 3.415361840E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H2 -->
|
||||
<species name="H2">
|
||||
<atomArray>H:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.344331120E+00, 7.980520750E-03, -1.947815100E-05, 2.015720940E-08,
|
||||
-7.376117610E-12, -9.179351730E+02, 6.830102380E-01</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.932865790E+00, 8.266079670E-04, -1.464023350E-07, 1.541003590E-11,
|
||||
-6.888044320E-16, -8.130655970E+02, -1.024328870E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species CO2 -->
|
||||
<species name="CO2">
|
||||
<atomArray>C:1 O:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.356773520E+00, 8.984596770E-03, -7.123562690E-06, 2.459190220E-09,
|
||||
-1.436995480E-13, -4.837196970E+04, 9.901052220E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.636594930E+00, 2.741319910E-03, -9.958285310E-07, 1.603730110E-10,
|
||||
-9.161034680E-15, -4.902493410E+04, -1.935348550E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species H2O gas phase water -->
|
||||
<species name="H2O">
|
||||
<atomArray>H:2 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
4.198640560E+00, -2.036434100E-03, 6.520402110E-06, -5.487970620E-09,
|
||||
1.771978170E-12, -3.029372670E+04, -8.490322080E-01
|
||||
</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.677037870E+00, 2.973183290E-03, -7.737696900E-07, 9.443366890E-11,
|
||||
-4.269009590E-15, -2.988589380E+04, 6.882555710E+00
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species OH gas phase water -->
|
||||
<species name="OH">
|
||||
<atomArray>H:1 O:1 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.25575E1, -0.7409634, 2.56198746E-3, -4.36591923E-6,
|
||||
2.78178981E-9, -3.15909E4, -274.2698
|
||||
</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="2000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
7.25575E1, -0.7409634, 2.56198746E-3, -4.36591923E-6,
|
||||
2.78178981E-9, -3.15909E4, -274.2698
|
||||
</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<species name="NaCl">
|
||||
<atomArray> Na:1 Cl:1 </atomArray>
|
||||
<thermo>
|
||||
<Shomate Tmax="1074.0" Tmin="250.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
37.33, 0.7364, 0.0, 0.0,
|
||||
-0.1586, -193.113, 273.765
|
||||
</floatArray>
|
||||
</Shomate>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
<!-- species N2 -->
|
||||
<species name="N2">
|
||||
<atomArray>N:2 </atomArray>
|
||||
<thermo>
|
||||
<NASA Tmax="1000.0" Tmin="200.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
3.531005280E+00, -1.236609870E-04, -5.029994370E-07, 2.435306120E-09,
|
||||
-1.408812350E-12, -1.046976280E+03, 2.967474680E+00</floatArray>
|
||||
</NASA>
|
||||
<NASA Tmax="6000.0" Tmin="1000.0" P0="100000.0">
|
||||
<floatArray name="coeffs" size="7">
|
||||
2.952576260E+00, 1.396900570E-03, -4.926316910E-07, 7.860103670E-11,
|
||||
-4.607553210E-15, -9.239486450E+02, 5.871892520E+00</floatArray>
|
||||
</NASA>
|
||||
</thermo>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
</ctml>
|
||||
|
||||
2931
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
Normal file
2931
test_problems/VCSnonideal/NaCl_equil/good_dout.txt
Normal file
File diff suppressed because it is too large
Load diff
169
test_problems/VCSnonideal/NaCl_equil/good_out.txt
Normal file
169
test_problems/VCSnonideal/NaCl_equil/good_out.txt
Normal file
|
|
@ -0,0 +1,169 @@
|
|||
|
||||
================================================================================
|
||||
==================== VCS_PROB: PROBLEM STATEMENT ===============================
|
||||
================================================================================
|
||||
|
||||
Solve a constant T, P problem:
|
||||
T = 298.15 K
|
||||
Pres = 0.999951 atm
|
||||
|
||||
Phase IDs of species
|
||||
species phaseID phaseName Initial_Estimated_Moles Species_Type
|
||||
H2O(L) 0 NaCl_electrolyte 2 Mol_Num
|
||||
Cl- 0 NaCl_electrolyte 0 Mol_Num
|
||||
H+ 0 NaCl_electrolyte 0 Mol_Num
|
||||
Na+ 0 NaCl_electrolyte 0 Mol_Num
|
||||
OH- 0 NaCl_electrolyte 0 Mol_Num
|
||||
O2 1 air 0 Mol_Num
|
||||
H2 1 air 0 Mol_Num
|
||||
CO2 1 air 0 Mol_Num
|
||||
H2O 1 air 0 Mol_Num
|
||||
NaCl 1 air 0 Mol_Num
|
||||
N2 1 air 4 Mol_Num
|
||||
OH 1 air 0 Mol_Num
|
||||
NaCl(S) 2 NaCl(S) 5 Mol_Num
|
||||
|
||||
--------------------------------------------------------------------------------
|
||||
Information about phases
|
||||
PhaseName PhaseNum SingSpec GasPhase EqnState NumSpec TMolesInert Tmoles
|
||||
NaCl_electrolyte 0 0 0 UnkType: -1 5 0.000000e+00 2.000000e+00
|
||||
air 1 0 1 Ideal Gas 7 0.000000e+00 4.000000e+00
|
||||
NaCl(S) 2 1 0 Stoich Sub 1 0.000000e+00 5.000000e+00
|
||||
|
||||
Elemental Abundances: Target_gmol ElemType ElActive
|
||||
O 2.000000000000E+03 0 1
|
||||
H 4.000000000000E+03 0 1
|
||||
C 0.000000000000E+00 0 1
|
||||
Fe 0.000000000000E+00 0 1
|
||||
Si 0.000000000000E+00 0 1
|
||||
N 8.000000000000E+03 0 1
|
||||
Na 5.000000000000E+03 0 1
|
||||
Cl 5.000000000000E+03 0 1
|
||||
E 0.000000000000E+00 1 0
|
||||
cn 0.000000000000E+00 2 1
|
||||
Ca 0.000000000000E+00 0 1
|
||||
|
||||
Chemical Potentials: (J/kmol)
|
||||
Species (phase) SS0ChemPot StarChemPot
|
||||
H2O(L) NaCl_electrolyte -3.06686e+08 -3.06686e+08
|
||||
Cl- -1.83974e+08 -1.83974e+08
|
||||
H+ 0 0
|
||||
Na+ -2.57752e+08 -2.57752e+08
|
||||
OH- -2.26784e+08 -2.26784e+08
|
||||
O2 air -6.1165e+07 -6.1165e+07
|
||||
H2 -3.89624e+07 -3.89624e+07
|
||||
CO2 -4.57249e+08 -4.57249e+08
|
||||
H2O -2.98124e+08 -2.98124e+08
|
||||
NaCl -2.49904e+08 -2.49904e+08
|
||||
N2 -5.71282e+07 -5.71282e+07
|
||||
OH -2.26793e+08 -2.26793e+08
|
||||
NaCl(S) NaCl(S) -4.3262e+08 -4.3262e+08
|
||||
|
||||
================================================================================
|
||||
==================== VCS_PROB: END OF PROBLEM STATEMENT ========================
|
||||
================================================================================
|
||||
|
||||
|
||||
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
|
||||
|
||||
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 Y Chem. Pot. / RT
|
||||
------------- ------------ ------------
|
||||
H2O(L) 0.817565 0.734244 -124.003
|
||||
Cl- 0.0912175 0.161217 -72.3775
|
||||
H+ 7.91271e-10 3.97376e-11 -15.1739
|
||||
Na+ 0.0912175 0.104539 -102.139
|
||||
OH- 7.91271e-10 6.70891e-10 -108.829
|
||||
|
||||
*************** 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
|
||||
167
test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp
Normal file
167
test_problems/VCSnonideal/NaCl_equil/nacl_equil.cpp
Normal file
|
|
@ -0,0 +1,167 @@
|
|||
/*
|
||||
* $Author$
|
||||
* $Date$
|
||||
* $Revision$
|
||||
*
|
||||
* Copyright 2002 California Institute of Technology
|
||||
*
|
||||
*/
|
||||
|
||||
#include "Cantera.h"
|
||||
#include "equilibrium.h"
|
||||
#include "kernel/vcs_MultiPhaseEquil.h"
|
||||
|
||||
#include "kernel/ThermoFactory.h"
|
||||
#include "kernel/IdealGasPhase.h"
|
||||
#include "kernel/HMWSoln.h"
|
||||
#include "kernel/StoichSubstanceSSTP.h"
|
||||
|
||||
using namespace Cantera;
|
||||
using namespace std;
|
||||
|
||||
void printUsage() {
|
||||
cout << "usage: nacl_equil [-h] [-help_cmdfile] [-d #] [HMW_NaCl.xml] "
|
||||
<< endl;
|
||||
cout << " -h help" << endl;
|
||||
cout << " -d # : level of debug printing" << endl;
|
||||
cout << " [HMW_NaCl.xml] - Optionally change the name of the input file " << endl;
|
||||
cout << endl;
|
||||
cout << endl;
|
||||
}
|
||||
|
||||
int main(int argc, char **argv) {
|
||||
// int solver = 2;
|
||||
int numSucc = 0;
|
||||
int numFail = 0;
|
||||
int printLvl = 1;
|
||||
string inputFile = "HMW_NaCl.xml";
|
||||
bool printInputFormat = false; // print cmdfile.txt format
|
||||
bool printedUsage = false;
|
||||
|
||||
/*
|
||||
* Process the command line arguments
|
||||
*/
|
||||
if (argc > 1) {
|
||||
string tok;
|
||||
for (int j = 1; j < argc; j++) {
|
||||
tok = string(argv[j]);
|
||||
if (tok[0] == '-') {
|
||||
int nopt = static_cast<int>(tok.size());
|
||||
for (int n = 1; n < nopt; n++) {
|
||||
if (!strcmp(tok.c_str() + 1, "help_cmdfile")) {
|
||||
printInputFormat = true;
|
||||
} else if (tok[n] == 'h') {
|
||||
printUsage();
|
||||
printedUsage = true;
|
||||
exit(1);
|
||||
} else if (tok[n] == 'd') {
|
||||
printLvl = 2;
|
||||
int lvl = 2;
|
||||
if (j < (argc - 1)) {
|
||||
string tokla = string(argv[j+1]);
|
||||
if (strlen(tokla.c_str()) > 0) {
|
||||
lvl = atoi(tokla.c_str());
|
||||
n = nopt - 1;
|
||||
j += 1;
|
||||
if (lvl >= 0) {
|
||||
printLvl = lvl;
|
||||
}
|
||||
}
|
||||
}
|
||||
} else {
|
||||
printUsage();
|
||||
printedUsage = true;
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
} else if (inputFile == "HMW_NaCl.xml") {
|
||||
inputFile = tok;
|
||||
} else {
|
||||
printUsage();
|
||||
printedUsage = true;
|
||||
exit(1);
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
|
||||
|
||||
try {
|
||||
int retnSub;
|
||||
double T = 298.15;
|
||||
double pres = OneAtm;
|
||||
|
||||
// Initialize the individual phases
|
||||
|
||||
HMWSoln hmw(inputFile, "");
|
||||
int kk = hmw.nSpecies();
|
||||
vector_fp Xmol(kk, 0.0);
|
||||
int iH2OL = hmw.speciesIndex("H2O(L)");
|
||||
Xmol[iH2OL] = 1.0;
|
||||
hmw.setState_TPX(T, pres, DATA_PTR(Xmol));
|
||||
|
||||
ThermoPhase *gas = newPhase("gas.xml", "");
|
||||
|
||||
kk = gas->nSpecies();
|
||||
Xmol.resize(kk, 0.0);
|
||||
for (int i = 0; i < kk; i++) {
|
||||
Xmol[i] = 0.0;
|
||||
}
|
||||
int iN2 = gas->speciesIndex("N2");
|
||||
Xmol[iN2] = 1.0;
|
||||
gas->setState_TPX(T, pres, DATA_PTR(Xmol));
|
||||
|
||||
|
||||
StoichSubstanceSSTP ss("NaCl_Solid.xml", "");
|
||||
ss.setState_TP(T, pres);
|
||||
|
||||
|
||||
// Construct the multiphase object
|
||||
MultiPhase *mp = new MultiPhase();
|
||||
|
||||
mp->addPhase(&hmw, 2.0);
|
||||
mp->addPhase(gas, 4.0);
|
||||
mp->addPhase(&ss, 5.0);
|
||||
|
||||
|
||||
try {
|
||||
retnSub = vcs_equilibrate(*mp, "TP", true, printLvl);
|
||||
|
||||
cout << *mp;
|
||||
if (retnSub != 1) {
|
||||
cerr << "ERROR: MultiEquil equilibration step failed at "
|
||||
<< " T = " << T
|
||||
<< " Pres = " << pres
|
||||
<< endl;
|
||||
cout << "ERROR: MultiEquil equilibration step failed at "
|
||||
<< " T = " << T
|
||||
<< " Pres = " << pres
|
||||
<< endl;
|
||||
exit(-1);
|
||||
}
|
||||
numSucc++;
|
||||
} catch (CanteraError) {
|
||||
cout << *mp;
|
||||
showErrors(cerr);
|
||||
cerr << "ERROR: MultiEquil equilibration step failed at "
|
||||
<< " T = " << T
|
||||
<< " Pres = " << pres
|
||||
<< endl;
|
||||
cout << "ERROR: MultiEqiul equilibration step failed at "
|
||||
<< " T = " << T
|
||||
<< " Pres = " << pres
|
||||
<< endl;
|
||||
exit(-1);
|
||||
}
|
||||
|
||||
cout << "NUMBER OF SUCCESSES = " << numSucc << endl;
|
||||
cout << "NUMBER OF FAILURES = " << numFail << endl;
|
||||
|
||||
return numFail;
|
||||
}
|
||||
catch (CanteraError) {
|
||||
showErrors(cerr);
|
||||
cerr << "ERROR: program terminating due to unforeseen circumstances." << endl;
|
||||
return -1;
|
||||
}
|
||||
}
|
||||
54
test_problems/VCSnonideal/NaCl_equil/runtest
Executable file
54
test_problems/VCSnonideal/NaCl_equil/runtest
Executable file
|
|
@ -0,0 +1,54 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
eCode=0
|
||||
temp_success="1"
|
||||
/bin/rm -f out.txt err_out.txt \
|
||||
vcs_equilibrate_res.csv \
|
||||
diff_csv.txt diff_out.txt
|
||||
#
|
||||
# Create a symbolic link to mpequil, if none exists already
|
||||
#
|
||||
|
||||
testName=NaCl_equil
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
MPEQUIL_EXE=${MPEQUIL_EXE:=nacl_equil}
|
||||
|
||||
$MPEQUIL_EXE -d 2 > out.txt 2>err_out.txt
|
||||
retnStat=$?
|
||||
if test $retnStat != "0"
|
||||
then
|
||||
echo "mpequil returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
diff good_out.txt out.txt > diff_out.txt
|
||||
retnStat_txt=$?
|
||||
csvdiff -a 1.0E-50 vcs_equilibrate_blessed.csv vcs_equilibrate_res.csv > diff_csv.txt
|
||||
retnStat_csv=$?
|
||||
|
||||
if test $retnStat_csv = "1"
|
||||
then
|
||||
echo "Successful test comparison on "`pwd`
|
||||
if [ $retnStat_txt != "0" ]
|
||||
then
|
||||
echo " But, text output files have differences. See diff_out.txt"
|
||||
fi
|
||||
else
|
||||
echo "Unsuccessful test comparison on "`pwd` " test"
|
||||
if test $retnStat_csv != "1"
|
||||
then
|
||||
echo " csv files are different - see diff_csv.txt"
|
||||
fi
|
||||
if test $retnStat_txt != "0"
|
||||
then
|
||||
echo " And, text output files have differences. See diff_out.txt"
|
||||
fi
|
||||
fi
|
||||
#
|
||||
# return 0 for no errors, 1 for errors
|
||||
#
|
||||
exit $eCode
|
||||
|
||||
54
test_problems/VCSnonideal/NaCl_equil/runtestd
Executable file
54
test_problems/VCSnonideal/NaCl_equil/runtestd
Executable file
|
|
@ -0,0 +1,54 @@
|
|||
#!/bin/sh
|
||||
#
|
||||
#
|
||||
eCode=0
|
||||
temp_success="1"
|
||||
/bin/rm -f dout.txt err_dout.txt \
|
||||
vcs_eqilibrate_res.csv \
|
||||
diff_csv.txt diff_dout.txt
|
||||
#
|
||||
# Create a symbolic link to mpequil, if none exists already
|
||||
#
|
||||
|
||||
testName=nacl_equil
|
||||
|
||||
#################################################################
|
||||
#
|
||||
#################################################################
|
||||
MPEQUIL_EXE=${MPEQUIL_EXE:=nacl_equil}
|
||||
|
||||
$MPEQUIL_EXE -d 5 > dout.txt 2>err_dout.txt
|
||||
retnStat=$?
|
||||
if test $retnStat != "0"
|
||||
then
|
||||
echo "mpequil returned with bad status, $retnStat, check output"
|
||||
fi
|
||||
|
||||
diff good_dout.txt dout.txt > diff_dout.txt
|
||||
retnStat_txt=$?
|
||||
csvdiff -a 1.0E-50 vcs_equilibrate_blessed.csv vcs_equilibrate_res.csv > diff_csv.txt
|
||||
retnStat_csv=$?
|
||||
|
||||
if test $retnStat_csv = "1"
|
||||
then
|
||||
echo "Successful test comparison on "`pwd`
|
||||
if [ $retnStat_txt != "0" ]
|
||||
then
|
||||
echo " But, text output files have differences. See diff_dout.txt"
|
||||
fi
|
||||
else
|
||||
echo "Unsuccessful test comparison on "`pwd` " test"
|
||||
if test $retnStat_csv != "1"
|
||||
then
|
||||
echo " csv files are different - see diff_csv.txt"
|
||||
fi
|
||||
if test $retnStat_txt != "0"
|
||||
then
|
||||
echo " And, text output files have differences. See diff_dout.txt"
|
||||
fi
|
||||
fi
|
||||
#
|
||||
# return 0 for no errors, 1 for errors
|
||||
#
|
||||
exit $eCode
|
||||
|
||||
|
|
@ -0,0 +1,21 @@
|
|||
--------------------- VCS_MULTIPHASE_EQUIL FINAL REPORT -----------------------------
|
||||
Temperature = 298.15 kelvin
|
||||
Pressure = 1.0132e+05 Pascal
|
||||
Total Volume = 100.41 m**3
|
||||
Number Basis optimizations = 3
|
||||
Number VCS iterations = 36
|
||||
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
|
||||
Cl-, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -1.840e+02, -1.794e+02, 2.123e-01, 9.713e-03, 3.838e-02
|
||||
H+, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 5.853e+00, 2.571e-07, 0.000e+00, -3.762e+01, 1.842e-09, 1.373e-03, 3.838e-02
|
||||
Na+, NaCl_electrolyte, 2.327e+00, 9.122e-02, 6.193e+00, 1.239e+00, 6.275e+00, -2.578e+02, -2.532e+02, 2.123e-01, 9.713e-03, 3.838e-02
|
||||
OH-, NaCl_electrolyte, 2.327e+00, 7.913e-10, 5.372e-08, 6.669e-01, 2.929e-08, -2.268e+02, -2.698e+02, 1.842e-09, 9.713e-03, 3.838e-02
|
||||
O2, air, 4.097e+00, 2.184e-69, 0.000e+00, 1.000e+00, 2.184e-69, -6.117e+01, -4.531e+02, 8.947e-69, 2.447e+01, 1.002e+02
|
||||
H2, air, 4.097e+00, 4.573e-08, 0.000e+00, 1.000e+00, 4.573e-08, -3.896e+01, -8.086e+01, 1.874e-07, 2.447e+01, 1.002e+02
|
||||
CO2, air, 4.097e+00, 0.000e+00, 0.000e+00, 1.000e+00, 0.000e+00, -4.572e+02, -2.170e+03, 0.000e+00, 2.447e+01, 1.002e+02
|
||||
H2O, air, 4.097e+00, 2.372e-02, 0.000e+00, 1.000e+00, 2.372e-02, -2.981e+02, -3.074e+02, 9.718e-02, 2.447e+01, 1.002e+02
|
||||
NaCl, air, 4.097e+00, 9.762e-33, 0.000e+00, 1.000e+00, 9.762e-33, -2.499e+02, -4.326e+02, 4.000e-32, 2.447e+01, 1.002e+02
|
||||
N2, air, 4.097e+00, 9.763e-01, 0.000e+00, 1.000e+00, 9.763e-01, -5.713e+01, -5.719e+01, 4.000e+00, 2.447e+01, 1.002e+02
|
||||
OH, air, 4.097e+00, 9.146e-08, 0.000e+00, 1.000e+00, 9.146e-08, -2.268e+02, -2.670e+02, 3.747e-07, 2.447e+01, 1.002e+02
|
||||
NaCl(S), NaCl(S), 4.788e+00, 1.000e+00, 0.000e+00, 1.000e+00, 1.000e+00, -4.326e+02, -4.326e+02, 4.788e+00, 2.699e-02, 1.292e-01
|
||||
|
Loading…
Add table
Reference in a new issue