mirror of https://github.com/ANL-CEEESA/LLEPE
titusquah
5 years ago
parent
c29be6afc6
commit
3c0ccc6b30
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@ -0,0 +1,256 @@
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<ctml>
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<validate reactions="yes" species="yes" />
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||||||
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<phase dim="3" id="PC88A_liquid">
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<elementArray datasrc="elementz.xml">
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||||||
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Cl O H C P Nd dummy
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||||||
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</elementArray>
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<speciesArray datasrc="#species_PC88A_liquid">
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||||||
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(HA)2(org) dodecane Nd(H(A)2)3(org)
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</speciesArray>
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|
<state>
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<temperature units="K"> 298.15 </temperature>
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||||||
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<pressure units="Pa"> 100000.0 </pressure>
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||||||
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<soluteMolalities>
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||||||
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(HA)2(org): 0.25
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</soluteMolalities>
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</state>
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<thermo model="IdealSolidSolution">
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<standardConc model="molar_volume" />
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||||||
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</thermo>
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||||||
|
<standardConc model="molar_volume" />
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<transport model="None" />
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<kinetics model="none" />
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</phase>
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<speciesData id="species_PC88A_liquid">
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<species name="(HA)2(org)">
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<atomArray> C:16 H:35 O:3 P:1 </atomArray>
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
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<h0 units="J/mol"> -1302518.58 </h0>
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||||||
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<s0 units="J/mol/K"> 558.9824 </s0>
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||||||
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<cp0 units="J/mol/K"> 0.0</cp0>
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||||||
|
</const_cp>
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||||||
|
</thermo>
|
||||||
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<standardState model="constant_incompressible">
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||||||
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<molarVolume> 0.3214 </molarVolume>
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||||||
|
</standardState>
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||||||
|
</species>
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||||||
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||||||
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||||||
|
<species name="Nd(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
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||||||
|
<thermo>
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||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
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||||||
|
<t0 units="K">298.14999999999998</t0>
|
||||||
|
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||||||
|
<h0 units="J/mol" updated="Updated at 12:04:45">-4704700.167611002</h0>
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||||||
|
<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
|
<cp0 units="J/mol/K">0.0</cp0>
|
||||||
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</const_cp>
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||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
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||||||
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<molarVolume> 1.0073 </molarVolume>
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||||||
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</standardState>
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||||||
|
</species>
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||||||
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||||||
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||||||
|
|
||||||
|
<species name="dodecane">
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||||||
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<atomArray> dummy:1 </atomArray>
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||||||
|
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||||||
|
<thermo>
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||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
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||||||
|
<t0 units="K">298.14999999999998</t0>
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||||||
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<h0 units="J/mol"> 0.0 </h0>
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||||||
|
<s0 units="J/mol/K"> 0.0 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
|
</thermo>
|
||||||
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<standardState model="constant_incompressible">
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||||||
|
<molarVolume> 0.227113 </molarVolume>
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||||||
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</standardState>
|
||||||
|
</species>
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||||||
|
|
||||||
|
</speciesData>
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||||||
|
|
||||||
|
|
||||||
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|
||||||
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<phase dim="3" id="HCl_electrolyte">
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||||||
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<speciesArray datasrc="#species_waterSolution">
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||||||
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H2O(L) H+ OH- Cl- Nd+++
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||||||
|
</speciesArray>
|
||||||
|
|
||||||
|
<state>
|
||||||
|
<temperature units="K"> 298.15 </temperature>
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||||||
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<pressure units="Pa"> 100000.0 </pressure>
|
||||||
|
<soluteMolalities>
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||||||
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Cl-: 1.0E-7
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||||||
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H+: 1.0E-7
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||||||
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</soluteMolalities>
|
||||||
|
</state>
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||||||
|
|
||||||
|
<thermo model="HMW">
|
||||||
|
<standardConc model="solvent_volume" />
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||||||
|
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||||
|
|
||||||
|
<A_Debye model="water" />
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||||||
|
<ionicRadius default="3.042843" units="Angstroms">
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||||||
|
</ionicRadius>
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||||||
|
<binarySaltParameters anion="Cl-" cation="H+">
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||||||
|
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
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||||||
|
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
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||||||
|
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||||
|
<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 12 </Alpha2>
|
||||||
|
<source>
|
||||||
|
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
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||||||
|
Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
|
||||||
|
to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
|
||||||
|
Thermodynamics, v. 19, p. 863-890.
|
||||||
|
</source>
|
||||||
|
</binarySaltParameters>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</activityCoefficients>
|
||||||
|
<solvent> H2O(L) </solvent>
|
||||||
|
</thermo>
|
||||||
|
<elementArray datasrc="elementz.xml"> O H Nd Cl P E </elementArray>
|
||||||
|
<kinetics model="none">
|
||||||
|
</kinetics>
|
||||||
|
</phase>
|
||||||
|
|
||||||
|
<speciesData id="species_waterSolution">
|
||||||
|
|
||||||
|
<species name="H2O(L)">
|
||||||
|
|
||||||
|
<atomArray>H:2 O:1 </atomArray>
|
||||||
|
<thermo>
|
||||||
|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
|
||||||
|
<floatArray name="coeffs" size="7">
|
||||||
|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
|
||||||
|
2.781789810E-09, -4.188654990E+04, -2.882801370E+02
|
||||||
|
</floatArray>
|
||||||
|
</NASA>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="waterPDSS">
|
||||||
|
|
||||||
|
<molarVolume> 0.018068 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="OH-">
|
||||||
|
<speciesChemFormula> OH- </speciesChemFormula>
|
||||||
|
<atomArray> O:1 H:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> 0.12527 </a1>
|
||||||
|
<a2 units="cal/gmol"> 7.38 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -27821 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 4.15 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -103460 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Cl-">
|
||||||
|
<speciesChemFormula> Cl- </speciesChemFormula>
|
||||||
|
<atomArray> Cl:1 </atomArray>
|
||||||
|
<charge> -1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0.4032 </a1>
|
||||||
|
<a2 units="cal/mol"> 480.1 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 5.563 </a3>
|
||||||
|
<a4 units="cal-K/mol"> -28470 </a4>
|
||||||
|
<c1 units="cal/mol/K"> -4.4 </c1>
|
||||||
|
<c2 units="cal-K/mol"> -57140 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 17.79 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
<species name="H+">
|
||||||
|
<speciesChemFormula> H+ </speciesChemFormula>
|
||||||
|
<atomArray> H:1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/mol/bar"> 0 </a1>
|
||||||
|
<a2 units="cal/mol"> 0 </a2>
|
||||||
|
<a3 units="cal-K/mol/bar"> 0 </a3>
|
||||||
|
<a4 units="cal-K/mol"> 0 </a4>
|
||||||
|
<c1 units="cal/mol/K"> 0 </c1>
|
||||||
|
<c2 units="cal-K/mol"> 0 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
|
||||||
|
<molarVolume units="cm3/mol"> 0 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
<source> ref:G9 </source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
<species name="Nd+++">
|
||||||
|
<speciesChemFormula> Nd+++ </speciesChemFormula>
|
||||||
|
<atomArray> Nd:1 </atomArray>
|
||||||
|
<charge> +3 </charge>
|
||||||
|
<thermo model="HKFT">
|
||||||
|
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||||
|
<DG0_f_Pr_Tr units="cal/gmol"> -160600 </DG0_f_Pr_Tr>
|
||||||
|
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||||
|
<S0_Pr_Tr units="cal/gmol/K"> -49.5 </S0_Pr_Tr>
|
||||||
|
</HKFT>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="HKFT">
|
||||||
|
<a1 units="cal/gmol/bar"> -0.33707 </a1>
|
||||||
|
<a2 units="cal/gmol"> -1454.52 </a2>
|
||||||
|
<a3 units="cal-K/gmol/bar"> 8.3211 </a3>
|
||||||
|
<a4 units="cal-K/gmol"> -21777 </a4>
|
||||||
|
<c1 units="cal/gmol/K"> 1.6236 </c1>
|
||||||
|
<c2 units="cal-K/gmol"> -118344 </c2>
|
||||||
|
<omega_Pr_Tr units="cal/gmol"> 225500 </omega_Pr_Tr>
|
||||||
|
</standardState>
|
||||||
|
<source>
|
||||||
|
ref:G9
|
||||||
|
</source>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
@ -0,0 +1,25 @@
|
|||||||
|
import cantera as ct
|
||||||
|
import pandas as pd
|
||||||
|
|
||||||
|
|
||||||
|
class REEGEMParamFit:
|
||||||
|
"""Takes in experimental data
|
||||||
|
Returns parameters for GEM
|
||||||
|
:param exp_csv_file: (str) csv file containing experimental data
|
||||||
|
:param param_xml_file: (str) xml file with parameters for equilibrium calc
|
||||||
|
:param x_guess: (float) guess for multiplier variable
|
||||||
|
:param h_guess: (float) initial guess standard enthalpy (J/kmol)
|
||||||
|
:param phase_names: (list) names of phases in xml file
|
||||||
|
"""
|
||||||
|
|
||||||
|
def __init__(self,
|
||||||
|
exp_csv_file,
|
||||||
|
param_xml_file,
|
||||||
|
x_guess=1,
|
||||||
|
h_guess=-4856609.0E3,
|
||||||
|
phase_names=['HCl_electrolyte', 'PC88A_liquid']
|
||||||
|
):
|
||||||
|
self.x_guess = x_guess
|
||||||
|
self.h_guess = h_guess
|
||||||
|
exp_df = pd.read_csv(exp_csv_file)
|
||||||
|
phases = ct.import_phases(param_xml_file, phase_names)
|
||||||
Loading…
Reference in new issue