mirror of https://github.com/ANL-CEEESA/LLEPE
titusquah
5 years ago
parent
16382b0145
commit
b5b62a51dc
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@ -0,0 +1,338 @@
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<ctml>
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<validate reactions="yes" species="yes" />
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<phase dim="3" id="PC88A_liquid">
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<elementArray datasrc="elementz.xml">
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Cl O H C P Ce dummy
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</elementArray>
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<speciesArray datasrc="#species_PC88A_liquid">
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(HA)2(org) dodecane Ce(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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<pressure units="Pa"> 100000.0 </pressure>
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<soluteMolalities>
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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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</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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<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 16:15 7-31-2020">-1460300.0</h0>
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<s0 units="J/mol/K"> 558.9824 </s0>
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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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<molarVolume updated="yep">0.32</molarVolume>
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</standardState>
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</species>
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<species name="Ce(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Ce: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 16:15 7-31-2020">-5177400.0</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>
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<standardState model="constant_incompressible">
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<molarVolume updated="yep">0.94</molarVolume>
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</standardState>
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</species>
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<species name="dodecane">
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<atomArray> dummy: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"> 0.0 </h0>
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<s0 units="J/mol/K"> 0.0 </s0>
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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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<molarVolume> 0.227113 </molarVolume>
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</standardState>
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</species>
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</speciesData>
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<phase dim="3" id="HCl_electrolyte">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) H+ OH- Cl- Ce+++
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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"> 100000.0 </pressure>
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<soluteMolalities>
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Cl-: 1.0E-7
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H+: 1.0E-7
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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 TempModel="complex1" model="Pitzer">
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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 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>
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<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 12 </Alpha2>
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<source>
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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)
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to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
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Thermodynamics, v. 19, p. 863-890.
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</source>
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</binarySaltParameters>
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<binarySaltParameters anion="NO3-" cation="H+">
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<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1> 0.31055417, 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> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 12 </Alpha2>
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<source>
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02mar (Table 3)
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Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
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temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
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No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
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Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
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molality-based model.
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</source>
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Ce+++">
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<beta0 updated="Updated at 16:15 7-31-2020"> 0.6005, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 16:15 7-31-2020"> 4.91, 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 updated="Updated at 16:15 7-31-2020"> -0.026189999999999998, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 0 </Alpha2>
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<source>
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Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
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May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
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A generic and updatable Pitzer characterization of aqueous binary electrolyte
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solutions at 1 bar and 25 C.
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Journal of Chemical and Engineering Data 2011,56, 5066–5077.
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</source>
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</binarySaltParameters>
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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 Ce C Fe Si N Na Cl Ca P 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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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
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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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<molarVolume> 0.018068 </molarVolume>
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</standardState>
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</species>
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<species name="OH-">
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<speciesChemFormula> OH- </speciesChemFormula>
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<atomArray> O:1 H:1 </atomArray>
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<charge> -1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
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<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
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<DH0_f_Pr_Tr units="cal/gmol"> -54977 </DH0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> -2.56 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.12527 </a1>
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<a2 units="cal/gmol"> 7.38 </a2>
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<a3 units="cal-K/gmol/bar"> 1.8423 </a3>
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<a4 units="cal-K/gmol"> -27821 </a4>
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<c1 units="cal/gmol/K"> 4.15 </c1>
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<c2 units="cal-K/gmol"> -103460 </c2>
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<omega_Pr_Tr units="cal/gmol"> 172460 </omega_Pr_Tr>
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</standardState>
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<source>
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ref:G9
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</source>
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</species>
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<species name="NO3-">
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<speciesChemFormula> NO3- </speciesChemFormula>
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<atomArray> N:1 O:3 </atomArray>
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<charge> -1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
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<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
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<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.73161 </a1>
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<a2 units="cal/gmol"> 678.24 </a2>
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<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
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<a4 units="cal-K/gmol"> -30594 </a4>
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<c1 units="cal/gmol/K"> 7.7 </c1>
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<c2 units="cal-K/gmol"> -67250 </c2>
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<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
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</standardState>
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<source>
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ref:G9
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</source>
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</species>
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<species name="Na+">
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<speciesChemFormula> Na+ </speciesChemFormula>
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<atomArray> Na:1 </atomArray>
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<charge> 1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
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<DG0_f_Pr_Tr units="cal/gmol"> -62591 </DG0_f_Pr_Tr>
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<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
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<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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<standardState model="HKFT">
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<a1 units="cal/gmol/bar"> 0.1839 </a1>
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<a2 units="cal/gmol"> -228.5 </a2>
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<a3 units="cal-K/gmol/bar"> 3.256 </a3>
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<a4 units="cal-K/gmol"> -27260 </a4>
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<c1 units="cal/gmol/K"> 18.18 </c1>
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<c2 units="cal-K/gmol"> -29810 </c2>
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<omega_Pr_Tr units="cal/gmol"> 33060 </omega_Pr_Tr>
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</standardState>
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<source>
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ref:G9
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</source>
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</species>
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<species name="Cl-">
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<speciesChemFormula> Cl- </speciesChemFormula>
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<atomArray> Cl:1 </atomArray>
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<charge> -1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
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<DG0_f_Pr_Tr units="cal/gmol"> -31379 </DG0_f_Pr_Tr>
|
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<DH0_f_Pr_TR units="cal/gmol"> -39933 </DH0_f_Pr_TR>
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<S0_Pr_Tr units="cal/gmol/K"> 13.56 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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<standardState model="HKFT">
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<a1 units="cal/mol/bar"> 0.4032 </a1>
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<a2 units="cal/mol"> 480.1 </a2>
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<a3 units="cal-K/mol/bar"> 5.563 </a3>
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<a4 units="cal-K/mol"> -28470 </a4>
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<c1 units="cal/mol/K"> -4.4 </c1>
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<c2 units="cal-K/mol"> -57140 </c2>
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<omega_Pr_Tr units="cal/mol"> 145600 </omega_Pr_Tr>
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<molarVolume units="cm3/mol"> 17.79 </molarVolume>
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</standardState>
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<source> ref:G9 </source>
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</species>
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<species name="H+">
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<speciesChemFormula> H+ </speciesChemFormula>
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<atomArray> H:1 </atomArray>
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<charge> +1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="273.15">
|
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<DG0_f_Pr_Tr units="cal/gmol"> 0 </DG0_f_Pr_Tr>
|
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<DH0_f_Pr_TR units="cal/gmol"> 0 </DH0_f_Pr_TR>
|
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<S0_Pr_Tr units="cal/gmol/K"> 0 </S0_Pr_Tr>
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</HKFT>
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</thermo>
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<standardState model="HKFT">
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<a1 units="cal/mol/bar"> 0 </a1>
|
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<a2 units="cal/mol"> 0 </a2>
|
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<a3 units="cal-K/mol/bar"> 0 </a3>
|
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<a4 units="cal-K/mol"> 0 </a4>
|
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<c1 units="cal/mol/K"> 0 </c1>
|
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<c2 units="cal-K/mol"> 0 </c2>
|
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<omega_Pr_Tr units="cal/mol"> 0 </omega_Pr_Tr>
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<molarVolume units="cm3/mol"> 0 </molarVolume>
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</standardState>
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<source> ref:G9 </source>
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</species>
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<species name="Ce+++">
|
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<speciesChemFormula> Ce+++ </speciesChemFormula>
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<atomArray> Ce:1 </atomArray>
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<charge> +3 </charge>
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<thermo model="HKFT">
|
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
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ref:G9
|
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</source>
|
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</species>
|
||||
|
||||
|
||||
|
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</speciesData>
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||||
|
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</ctml>
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@ -0,0 +1,481 @@
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<ctml>
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<validate reactions="yes" species="yes" />
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|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Dy(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Dy+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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 Pr Ce La Dy Y C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,495 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Dy(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:18 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:18 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Dy+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||
<beta0 updated="Updated at 16:18 7-31-2020"> 0.6129, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:18 7-31-2020"> 5.359, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:18 7-31-2020"> -0.0197, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,324 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P La dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane La(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:10 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- La+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H La C Fe Si N Na Cl Ca 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="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na: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"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </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="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,339 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P La dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane La(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:16 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:16 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- La+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||
<beta0 updated="Updated at 16:16 7-31-2020"> 0.593, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:16 7-31-2020"> 5.277, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:16 7-31-2020"> -0.02434, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H La C Fe Si N Na Cl Ca 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="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na: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"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </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="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,606 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Nd(H(A)2)3(org) Pr(H(A)2)3(org) Ce(H(A)2)3(org) La(H(A)2)3(org) Dy(H(A)2)3(org) Sm(H(A)2)3(org) Y(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-1059541.4005512903</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3978649.6160132056</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3985038.4367615725</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.979936421078</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Ce(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3978119.7710579354</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="La(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3977135.4681356866</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Dy(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3985847.427512692</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Y(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-4001903.249479101</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Sm(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 12:9 7-31-2020">-3976184.3569597593</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.9642 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="yep">-4829446.858</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume>0.9642</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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 Pr Ce La Dy Y Sm C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,341 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Nd(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:13 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Nd(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:13 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Nd+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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> 0 </Alpha2>
|
||||
<source>
|
||||
refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
|
||||
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>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||
<beta0 updated="Updated at 16:13 7-31-2020"> 0.5877, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:13 7-31-2020"> 5.206, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:13 7-31-2020"> -0.01969, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Nd C Fe Si N Na Cl Ca 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="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na: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"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </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 +1,325 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Pr dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Pr(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:9 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:9 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Pr+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Pr C Fe Si N Na Cl Ca 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="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na: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"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </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="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,341 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Pr dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Pr(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Pr(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:15 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Pr+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
|
||||
|
||||
<binarySaltParameters anion="NO3-" cation="H+">
|
||||
<beta0> 0.123757018, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1> 0.31055417, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi> -0.005539018, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 12 </Alpha2>
|
||||
<source>
|
||||
02mar (Table 3)
|
||||
Marion, G. M. (2002) "A molal-based model for strong acid chemistry at low
|
||||
temperatures (less than 200 to 298 K)", Geochimica et Cosmochimica Acta, Vol. 66,
|
||||
No. 14, pp. 2499-2516. These parameters are derived from the mole fraction model of
|
||||
Clegg and Brimblecombe (1990) but were parameterized by Marion (2002) for the Pitzer
|
||||
molality-based model.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||
<beta0 updated="Updated at 16:15 7-31-2020"> 0.5879, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:15 7-31-2020"> 5.4479999999999995, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:15 7-31-2020"> -0.020669999999999997, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
<elementArray datasrc="elements.xml"> O H Pr C Fe Si N Na Cl Ca 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="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Na+">
|
||||
<speciesChemFormula> Na+ </speciesChemFormula>
|
||||
<atomArray> Na: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"> -62591 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -57433 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 13.96 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.1839 </a1>
|
||||
<a2 units="cal/gmol"> -228.5 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 3.256 </a3>
|
||||
<a4 units="cal-K/gmol"> -27260 </a4>
|
||||
<c1 units="cal/gmol/K"> 18.18 </c1>
|
||||
<c2 units="cal-K/gmol"> -29810 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 33060 </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="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,483 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Sm(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Sm(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:11 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.9642 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Sm+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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 Pr Ce La Dy Y Sm C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,498 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Sm(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:19 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="Sm(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:19 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.9642 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Sm+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||
<beta0 updated="Updated at 16:19 7-31-2020"> 0.5978, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:19 7-31-2020"> 5.279, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:19 7-31-2020"> -0.01992, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,481 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Y(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 15:12 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Y(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 15:12 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Y+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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 Pr Ce La Dy Y Sm C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
@ -0,0 +1,496 @@
|
||||
<ctml>
|
||||
<validate reactions="yes" species="yes" />
|
||||
|
||||
|
||||
<phase dim="3" id="PC88A_liquid">
|
||||
<elementArray datasrc="elementz.xml">
|
||||
Cl O H C P Nd Pr Ce La Dy Y Sm dummy
|
||||
</elementArray>
|
||||
<speciesArray datasrc="#species_PC88A_liquid">
|
||||
(HA)2(org) dodecane Y(H(A)2)3(org)
|
||||
</speciesArray>
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
(HA)2(org): 0.25
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
<thermo model="IdealSolidSolution">
|
||||
<standardConc model="molar_volume" />
|
||||
</thermo>
|
||||
<standardConc model="molar_volume" />
|
||||
<transport model="None" />
|
||||
<kinetics model="none" />
|
||||
</phase>
|
||||
|
||||
|
||||
<speciesData id="species_PC88A_liquid">
|
||||
|
||||
|
||||
<species name="(HA)2(org)">
|
||||
<atomArray> C:16 H:35 O:3 P:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol" updated="Updated at 16:22 7-31-2020">-1460300.0</h0>
|
||||
<s0 units="J/mol/K"> 558.9824 </s0>
|
||||
<cp0 units="J/mol/K"> 0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.32</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Y(H(A)2)3(org)">
|
||||
<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
|
||||
<h0 units="J/mol" updated="Updated at 16:22 7-31-2020">-5177400.0</h0>
|
||||
<s0 units="J/mol/K"> 1117.965 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume updated="yep">0.94</molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="dodecane">
|
||||
<atomArray> dummy:1 </atomArray>
|
||||
|
||||
<thermo>
|
||||
<const_cp Tmax="300.0" Tmin="298.0">
|
||||
<t0 units="K">298.14999999999998</t0>
|
||||
<h0 units="J/mol"> 0.0 </h0>
|
||||
<s0 units="J/mol/K"> 0.0 </s0>
|
||||
<cp0 units="J/mol/K">0.0</cp0>
|
||||
</const_cp>
|
||||
</thermo>
|
||||
<standardState model="constant_incompressible">
|
||||
<molarVolume> 0.227113 </molarVolume>
|
||||
</standardState>
|
||||
</species>
|
||||
|
||||
</speciesData>
|
||||
|
||||
|
||||
|
||||
<phase dim="3" id="HCl_electrolyte">
|
||||
<speciesArray datasrc="#species_waterSolution">
|
||||
H2O(L) H+ OH- Cl- Y+++
|
||||
</speciesArray>
|
||||
|
||||
<state>
|
||||
<temperature units="K"> 298.15 </temperature>
|
||||
<pressure units="Pa"> 100000.0 </pressure>
|
||||
<soluteMolalities>
|
||||
Cl-: 1.0E-7
|
||||
H+: 1.0E-7
|
||||
</soluteMolalities>
|
||||
</state>
|
||||
|
||||
<thermo model="HMW">
|
||||
<standardConc model="solvent_volume" />
|
||||
<activityCoefficients TempModel="complex1" model="Pitzer">
|
||||
|
||||
<A_Debye model="water" />
|
||||
<ionicRadius default="3.042843" units="Angstroms">
|
||||
</ionicRadius>
|
||||
<binarySaltParameters anion="Cl-" cation="H+">
|
||||
<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
|
||||
<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
|
||||
<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.,
|
||||
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>
|
||||
|
||||
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||
<beta0 updated="Updated at 16:22 7-31-2020"> 0.6248, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||
<beta1 updated="Updated at 16:22 7-31-2020"> 5.66, 0.0, 0.0, 0.0, 0.0 </beta1>
|
||||
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
|
||||
<Cphi updated="Updated at 16:22 7-31-2020"> -0.01563, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||
<Alpha1> 2 </Alpha1>
|
||||
<Alpha2> 0 </Alpha2>
|
||||
<source>
|
||||
Table S1: Pitzer parameters for osmotic and activity coeff Supp Info.
|
||||
May, P. M.; Rowland, D.; Hefter, G.; Konigsberger, E.
|
||||
A generic and updatable Pitzer characterization of aqueous binary electrolyte
|
||||
solutions at 1 bar and 25 C.
|
||||
Journal of Chemical and Engineering Data 2011,56, 5066–5077.
|
||||
</source>
|
||||
</binarySaltParameters>
|
||||
|
||||
|
||||
|
||||
|
||||
</activityCoefficients>
|
||||
<solvent> H2O(L) </solvent>
|
||||
</thermo>
|
||||
|
||||
<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N 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>
|
||||
<molarVolume units="cm3/mol"> -4.18 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="NO3-">
|
||||
<speciesChemFormula> NO3- </speciesChemFormula>
|
||||
<atomArray> N:1 O:3 </atomArray>
|
||||
<charge> -1 </charge>
|
||||
<thermo model="HKFT">
|
||||
<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
|
||||
<DG0_f_Pr_Tr units="cal/gmol"> -26507 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -49429 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> 35.12 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> 0.73161 </a1>
|
||||
<a2 units="cal/gmol"> 678.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> -4.6838 </a3>
|
||||
<a4 units="cal-K/gmol"> -30594 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.7 </c1>
|
||||
<c2 units="cal-K/gmol"> -67250 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 109770 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> 29.0 </molarVolume>
|
||||
</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>
|
||||
<molarVolume units="cm3/mol"> -43.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
<species name="Pr+++">
|
||||
<speciesChemFormula> Pr+++ </speciesChemFormula>
|
||||
<atomArray> Pr: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"> -162600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -168800 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32406 </a1>
|
||||
<a2 units="cal/gmol"> -1419.98 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 8.1257 </a3>
|
||||
<a4 units="cal-K/gmol"> -21920 </a4>
|
||||
<c1 units="cal/gmol/K"> -1.1975 </c1>
|
||||
<c2 units="cal-K/gmol"> -127511 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 223500 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -42.1 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Ce+++">
|
||||
<speciesChemFormula> Ce+++ </speciesChemFormula>
|
||||
<atomArray> Ce: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"> -161600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -167400 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29292 </a1>
|
||||
<a2 units="cal/gmol"> -1493.38 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6196 </a3>
|
||||
<a4 units="cal-K/gmol"> -21616 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.0445 </c1>
|
||||
<c2 units="cal-K/gmol"> -108974 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 222510 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -39.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="La+++">
|
||||
<speciesChemFormula> La+++ </speciesChemFormula>
|
||||
<atomArray> La: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"> -164000 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -169600 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -52 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.2788 </a1>
|
||||
<a2 units="cal/gmol"> -1438.24 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 10.9602 </a3>
|
||||
<a4 units="cal-K/gmol"> -21844 </a4>
|
||||
<c1 units="cal/gmol/K"> 4.2394 </c1>
|
||||
<c2 units="cal-K/gmol"> -106122 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 215720 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -38.6 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Dy+++">
|
||||
<speciesChemFormula> Dy+++ </speciesChemFormula>
|
||||
<atomArray> Dy: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"> -158700 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -166500 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -55.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30003 </a1>
|
||||
<a2 units="cal/gmol"> -1510.74 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6879 </a3>
|
||||
<a4 units="cal-K/gmol"> -21545 </a4>
|
||||
<c1 units="cal/gmol/K"> 9.5076 </c1>
|
||||
<c2 units="cal-K/gmol"> -94919 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.7 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
<species name="Y+++">
|
||||
<speciesChemFormula> Y+++ </speciesChemFormula>
|
||||
<atomArray> Y: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"> -163800 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -170900 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -60 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.30140 </a1>
|
||||
<a2 units="cal/gmol"> -1514.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.7010 </a3>
|
||||
<a4 units="cal-K/gmol"> -21531 </a4>
|
||||
<c1 units="cal/gmol/K"> 7.1634 </c1>
|
||||
<c2 units="cal-K/gmol"> -103067 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 237920 </omega_Pr_Tr>
|
||||
<molarVolume units="cm3/mol"> -40.8 </molarVolume>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Sm+++">
|
||||
<speciesChemFormula> Sm+++ </speciesChemFormula>
|
||||
<atomArray> Sm: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"> -159100 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -165200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -50.7 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.32065 </a1>
|
||||
<a2 units="cal/gmol"> -1561.08 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.8857 </a3>
|
||||
<a4 units="cal-K/gmol"> -21337 </a4>
|
||||
<c1 units="cal/gmol/K"> 1.9385 </c1>
|
||||
<c2 units="cal-K/gmol"> -118548 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 229550 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
<species name="Gd+++">
|
||||
<speciesChemFormula> Gd+++ </speciesChemFormula>
|
||||
<atomArray> Gd: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"> -158600 </DG0_f_Pr_Tr>
|
||||
<DH0_f_Pr_Tr units="cal/gmol"> -164200 </DH0_f_Pr_Tr>
|
||||
<S0_Pr_Tr units="cal/gmol/K"> -49.2 </S0_Pr_Tr>
|
||||
</HKFT>
|
||||
</thermo>
|
||||
<standardState model="HKFT">
|
||||
<a1 units="cal/gmol/bar"> -0.29771 </a1>
|
||||
<a2 units="cal/gmol"> -1505.06 </a2>
|
||||
<a3 units="cal-K/gmol/bar"> 11.6656 </a3>
|
||||
<a4 units="cal-K/gmol"> -21568 </a4>
|
||||
<c1 units="cal/gmol/K"> 6.5606 </c1>
|
||||
<c2 units="cal-K/gmol"> -103474 </c2>
|
||||
<omega_Pr_Tr units="cal/gmol"> 232650 </omega_Pr_Tr>
|
||||
</standardState>
|
||||
<source>
|
||||
ref:G9
|
||||
</source>
|
||||
</species>
|
||||
|
||||
|
||||
|
||||
|
||||
</speciesData>
|
||||
|
||||
</ctml>
|
||||
File diff suppressed because one or more lines are too long
File diff suppressed because one or more lines are too long
File diff suppressed because one or more lines are too long
Loading…
Reference in new issue