mirror of https://github.com/ANL-CEEESA/LLEPE
titusquah
5 years ago
parent
9fef8b78fb
commit
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<ctml>
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<validate reactions="yes" species="yes" />
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||||||
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||||||
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<phase dim="3" id="PC88A_liquid">
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||||||
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<elementArray datasrc="elementz.xml">
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||||||
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Cl O H C P Nd Pr Ce La Dy Y Sm dummy
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||||||
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</elementArray>
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||||||
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<speciesArray datasrc="#species_PC88A_liquid">
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||||||
|
(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)
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||||||
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</speciesArray>
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||||||
|
<state>
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||||||
|
<temperature units="K"> 298.15 </temperature>
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||||||
|
<pressure units="Pa"> 101325.0 </pressure>
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||||||
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<soluteMolalities>
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||||||
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(HA)2(org): 0.25
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||||||
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</soluteMolalities>
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||||||
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</state>
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||||||
|
<thermo model="IdealSolidSolution">
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||||||
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<standardConc model="molar_volume" />
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||||||
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</thermo>
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||||||
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<standardConc model="molar_volume" />
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||||||
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<transport model="None" />
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||||||
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<kinetics model="none" />
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||||||
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</phase>
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||||||
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||||||
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||||||
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<speciesData id="species_PC88A_liquid">
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||||||
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||||||
|
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||||||
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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 11:14 7-28-2020">-1375274.5395942358</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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||||||
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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="Updated at 21:02:32">0.320974226079</molarVolume>
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||||||
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</standardState>
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||||||
|
</species>
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||||||
|
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||||||
|
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||||||
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<species name="Nd(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
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||||||
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<thermo>
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||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
|
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||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4924702.801342797</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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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
|
<standardState model="constant_incompressible">
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||||||
|
<molarVolume updated="Updated at 21:02:32">0.973500071223</molarVolume>
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||||||
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</standardState>
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||||||
|
</species>
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||||||
|
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||||||
|
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||||||
|
<species name="Pr(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Pr:1 </atomArray>
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||||||
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<thermo>
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||||||
|
<const_cp Tmax="300.0" Tmin="298.0">
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||||||
|
<t0 units="K">298.14999999999998</t0>
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||||||
|
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||||||
|
<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4933297.85118053</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="Updated at 21:02:32">0.979936421078</molarVolume>
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||||||
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</standardState>
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||||||
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</species>
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||||||
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||||||
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||||||
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||||||
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<species name="Ce(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
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||||||
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
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||||||
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<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4925793.594958098</h0>
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||||||
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<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
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<standardState model="constant_incompressible">
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||||||
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<molarVolume updated="Updated at 21:02:32">1.0060487218</molarVolume>
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||||||
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</standardState>
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||||||
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</species>
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||||||
|
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||||||
|
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||||||
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||||||
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<species name="La(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 La:1 </atomArray>
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||||||
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
|
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||||||
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<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4921414.408105163</h0>
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||||||
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<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
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<standardState model="constant_incompressible">
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||||||
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<molarVolume updated="Updated at 21:02:32">0.981485801577</molarVolume>
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||||||
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</standardState>
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||||||
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</species>
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||||||
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||||||
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||||||
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<species name="Dy(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Dy:1 </atomArray>
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||||||
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
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||||||
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<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4927250.91118887</h0>
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||||||
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<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
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<standardState model="constant_incompressible">
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||||||
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<molarVolume updated="Updated at 21:02:32">0.961666360676</molarVolume>
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||||||
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</standardState>
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||||||
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</species>
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||||||
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<species name="Y(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Y:1 </atomArray>
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||||||
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
|
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||||||
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<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4939280.834663128</h0>
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||||||
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<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
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<standardState model="constant_incompressible">
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||||||
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<molarVolume updated="Updated at 21:02:32">0.958888814485</molarVolume>
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||||||
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</standardState>
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||||||
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</species>
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||||||
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||||||
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||||||
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||||||
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<species name="Sm(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Sm:1 </atomArray>
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
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||||||
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<h0 units="J/mol" updated="Updated at 11:14 7-28-2020">-4921187.817651384</h0>
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||||||
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<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
|
<standardState model="constant_incompressible">
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||||||
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<molarVolume> 0.9642 </molarVolume>
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||||||
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</standardState>
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||||||
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</species>
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||||||
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||||||
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||||||
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||||||
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<species name="Gd(H(A)2)3(org)">
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||||||
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<atomArray> C:48 H:102 O:9 P:3 Gd:1 </atomArray>
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||||||
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
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||||||
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<h0 units="J/mol" updated="yep">-4829446.858</h0>
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||||||
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<s0 units="J/mol/K"> 1117.965 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
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<standardState model="constant_incompressible">
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||||||
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<molarVolume>0.9642</molarVolume>
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||||||
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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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||||||
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||||||
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<thermo>
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||||||
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<const_cp Tmax="300.0" Tmin="298.0">
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||||||
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<t0 units="K">298.14999999999998</t0>
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||||||
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||||||
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<h0 units="J/mol"> 0.0 </h0>
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||||||
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<s0 units="J/mol/K"> 0.0 </s0>
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||||||
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<cp0 units="J/mol/K">0.0</cp0>
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||||||
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</const_cp>
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||||||
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</thermo>
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||||||
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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- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++ Na+
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 101325.0 </pressure>
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<soluteMolalities>
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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="Cl-" cation="Pr+++">
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<beta0 updated="Updated at 11:14 7-28-2020"> 0.41211840588454257, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 11:14 7-28-2020"> 0.5446957279361009, 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 11:14 7-28-2020"> -0.02066999867229882, 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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<binarySaltParameters anion="Cl-" cation="Nd+++">
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<beta0 updated="Updated at 11:14 7-28-2020"> 0.35663172954569944, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 11:14 7-28-2020"> 2.9004659704748335, 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 11:14 7-28-2020"> -0.01963615126026457, 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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<binarySaltParameters anion="Cl-" cation="La+++">
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<beta0 updated="Updated at 11:14 7-28-2020"> 0.05797526981415538, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 11:14 7-28-2020"> 16.763625801929546, 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 11:14 7-28-2020"> -0.024339999997603376, 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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<binarySaltParameters anion="Cl-" cation="Dy+++">
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<beta0 updated="Updated at 11:14 7-28-2020"> 0.5534945060571388, 0.0, 0.0, 0.0, 0.0 </beta0>
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|
<beta1 updated="Updated at 11:14 7-28-2020"> 9.205570263716002, 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 11:14 7-28-2020"> -0.019699989216349984, 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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||||||
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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.
|
||||||
|
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.
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||||||
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</source>
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||||||
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</binarySaltParameters>
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|
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<binarySaltParameters anion="Cl-" cation="Ce+++">
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<beta0 updated="Updated at 11:14 7-28-2020"> 0.05726405599313575, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 2.6992201079308558, 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 11:14 7-28-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
|
||||||
|
<Alpha1> 2 </Alpha1>
|
||||||
|
<Alpha2> 0 </Alpha2>
|
||||||
|
<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.
|
||||||
|
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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.8866130626375315, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 9.867928019371377, 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 11:14 7-28-2020"> -0.015467323909969704, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 11:14 7-28-2020"> 0.5978087854283536, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:14 7-28-2020"> 5.279188087719687, 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 11:14 7-28-2020"> -0.019920000110321332, 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 Na</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 E: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 E: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 E:-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 E:-3</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 E:-3</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 E:-3</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 E:-3</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 E:-3</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 E:-3</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 E:-3</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 E:-3</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>
|
||||||
|
|
||||||
|
<species name="Na+">
|
||||||
|
<atomArray> Na:1 E:-1 </atomArray>
|
||||||
|
<charge> +1 </charge>
|
||||||
|
<thermo>
|
||||||
|
<Mu0 Pref="100000.0" Tmax="1000.0" Tmin="200.0">
|
||||||
|
<H298 units="cal/mol"> 0.0 </H298>
|
||||||
|
<numPoints> 2 </numPoints>
|
||||||
|
<floatArray size="2" title="Mu0Values" units="Dimensionless">
|
||||||
|
-125.5213, -125.5213
|
||||||
|
</floatArray>
|
||||||
|
<floatArray size="2" title="Mu0Temperatures">
|
||||||
|
298.15, 333.15
|
||||||
|
</floatArray>
|
||||||
|
</Mu0>
|
||||||
|
</thermo>
|
||||||
|
<standardState model="constant_incompressible">
|
||||||
|
<molarVolume> 1.3 </molarVolume>
|
||||||
|
</standardState>
|
||||||
|
</species>
|
||||||
|
|
||||||
|
|
||||||
|
</speciesData>
|
||||||
|
|
||||||
|
</ctml>
|
||||||
|
After Width: | Height: | Size: 18 KiB |
|
After Width: | Height: | Size: 31 KiB |
|
After Width: | Height: | Size: 27 KiB |
|
After Width: | Height: | Size: 43 KiB |
|
|
|
|
After Width: | Height: | Size: 11 KiB |
@ -0,0 +1,716 @@
|
|||||||
|
<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 11:58 7-17-2020">-1376882.3191117246</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 11:58 7-17-2020">-4925566.309854757</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 11:58 7-17-2020">-4938249.845712334</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 11:58 7-17-2020">-4920387.823199008</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 11:58 7-17-2020">-4933548.865580005</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 11:58 7-17-2020">-4932560.171447597</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 11:58 7-17-2020">-4944840.781582316</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 11:58 7-17-2020">-4924696.189921901</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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Pr+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.05879108748614492, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 0.5448324180244323, 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 10:47 7-17-2020"> -0.02066999867229882, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Nd+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 1.2137222016802447, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 7.748226963005033, 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 10:47 7-17-2020"> -0.01963615126026457, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="La+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 1.022316535866388, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 0.5296311209773129, 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 10:47 7-17-2020"> -0.024339999997603376, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Dy+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.7646397332938777, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 7.849320590516409, 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 10:47 7-17-2020"> -0.019699989216349984, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Ce+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.2035235053232368, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 21.120426174002823, 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 10:47 7-17-2020"> -0.02618999999473301, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Y+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.8852802073165494, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 9.334653075341238, 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 10:47 7-17-2020"> -0.015467323909969704, 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>
|
||||||
|
|
||||||
|
<binarySaltParameters anion="Cl-" cation="Sm+++">
|
||||||
|
<beta0 updated="Updated at 11:58 7-17-2020"> 0.6989081585234721, 0.0, 0.0, 0.0, 0.0 </beta0>
|
||||||
|
<beta1 updated="Updated at 11:58 7-17-2020"> 6.877882600430561, 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 10:47 7-17-2020"> -0.019920000110321332, 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 +1,330 @@
|
|||||||
|
# This file tests adding 0.1 M NaCl to the feed.
|
||||||
|
import llepe
|
||||||
|
import pandas as pd
|
||||||
|
import numpy as np
|
||||||
|
import json
|
||||||
|
import matplotlib as plt
|
||||||
|
import matplotlib
|
||||||
|
import cantera as ct
|
||||||
|
|
||||||
|
|
||||||
|
class ModLLEPE(llepe.LLEPE):
|
||||||
|
def __init__(self,
|
||||||
|
exp_data,
|
||||||
|
phases_xml_filename,
|
||||||
|
phase_names,
|
||||||
|
aq_solvent_name,
|
||||||
|
extractant_name,
|
||||||
|
diluant_name,
|
||||||
|
complex_names,
|
||||||
|
extracted_species_ion_names,
|
||||||
|
extracted_species_list=None,
|
||||||
|
aq_solvent_rho=None,
|
||||||
|
extractant_rho=None,
|
||||||
|
diluant_rho=None,
|
||||||
|
opt_dict=None,
|
||||||
|
objective_function='Log-MSE',
|
||||||
|
optimizer='scipy_minimize',
|
||||||
|
temp_xml_file_path=None,
|
||||||
|
dependant_params_dict=None,
|
||||||
|
custom_objects_dict=None,
|
||||||
|
nacl_molarity=0):
|
||||||
|
self.nacl_molarity = nacl_molarity
|
||||||
|
super().__init__(exp_data,
|
||||||
|
phases_xml_filename,
|
||||||
|
phase_names,
|
||||||
|
aq_solvent_name,
|
||||||
|
extractant_name,
|
||||||
|
diluant_name,
|
||||||
|
complex_names,
|
||||||
|
extracted_species_ion_names,
|
||||||
|
extracted_species_list,
|
||||||
|
aq_solvent_rho,
|
||||||
|
extractant_rho,
|
||||||
|
diluant_rho,
|
||||||
|
opt_dict,
|
||||||
|
objective_function,
|
||||||
|
optimizer,
|
||||||
|
temp_xml_file_path,
|
||||||
|
dependant_params_dict,
|
||||||
|
custom_objects_dict)
|
||||||
|
|
||||||
|
|
||||||
|
def set_in_moles(self, feed_vol):
|
||||||
|
"""Function that initializes mole fractions to input feed_vol
|
||||||
|
|
||||||
|
This function is called at initialization
|
||||||
|
|
||||||
|
Sets in_moles to a pd.DataFrame containing initial mole fractions
|
||||||
|
|
||||||
|
Columns for species and rows for different experiments
|
||||||
|
|
||||||
|
This function also calls update_predicted_dict
|
||||||
|
|
||||||
|
:param feed_vol: (float) feed volume of mixture (L)
|
||||||
|
"""
|
||||||
|
phases_copy = self._phases.copy()
|
||||||
|
exp_df = self._exp_df.copy()
|
||||||
|
solvent_name = self._aq_solvent_name
|
||||||
|
extractant_name = self._extractant_name
|
||||||
|
diluant_name = self._diluant_name
|
||||||
|
solvent_rho = self._aq_solvent_rho
|
||||||
|
extractant_rho = self._extractant_rho
|
||||||
|
diluant_rho = self._diluant_rho
|
||||||
|
extracted_species_names = self._extracted_species_ion_names
|
||||||
|
extracted_species_list = self._extracted_species_list
|
||||||
|
|
||||||
|
mixed = ct.Mixture(phases_copy)
|
||||||
|
aq_ind = None
|
||||||
|
solvent_ind = None
|
||||||
|
for ind, phase in enumerate(phases_copy):
|
||||||
|
if solvent_name in phase.species_names:
|
||||||
|
aq_ind = ind
|
||||||
|
solvent_ind = phase.species_names.index(solvent_name)
|
||||||
|
if aq_ind is None:
|
||||||
|
raise Exception('Solvent "{0}" not found \
|
||||||
|
in xml file'.format(solvent_name))
|
||||||
|
|
||||||
|
if aq_ind == 0:
|
||||||
|
org_ind = 1
|
||||||
|
else:
|
||||||
|
org_ind = 0
|
||||||
|
self._aq_ind = aq_ind
|
||||||
|
self._org_ind = org_ind
|
||||||
|
extractant_ind = phases_copy[org_ind].species_names.index(
|
||||||
|
extractant_name)
|
||||||
|
diluant_ind = phases_copy[org_ind].species_names.index(
|
||||||
|
diluant_name)
|
||||||
|
|
||||||
|
extracted_species_ind_list = [
|
||||||
|
phases_copy[aq_ind].species_names.index(
|
||||||
|
extracted_species_name)
|
||||||
|
for extracted_species_name in extracted_species_names]
|
||||||
|
extracted_species_charges = np.array(
|
||||||
|
[phases_copy[aq_ind].species(
|
||||||
|
extracted_species_ind).charge
|
||||||
|
for extracted_species_ind in extracted_species_ind_list])
|
||||||
|
self._extracted_species_charges = extracted_species_charges
|
||||||
|
|
||||||
|
mix_aq = mixed.phase(aq_ind)
|
||||||
|
mix_org = mixed.phase(org_ind)
|
||||||
|
solvent_mw = mix_aq.molecular_weights[solvent_ind] # g/mol
|
||||||
|
extractant_mw = mix_org.molecular_weights[extractant_ind]
|
||||||
|
diluant_mw = mix_org.molecular_weights[diluant_ind]
|
||||||
|
if solvent_rho is None:
|
||||||
|
solvent_rho = mix_aq(aq_ind).partial_molar_volumes[
|
||||||
|
solvent_ind] / solvent_mw * 1e6 # g/L
|
||||||
|
self._aq_solvent_rho = solvent_rho
|
||||||
|
if extractant_rho is None:
|
||||||
|
extractant_rho = mix_org(org_ind).partial_molar_volumes[
|
||||||
|
extractant_ind] / extractant_mw * 1e6
|
||||||
|
self._extractant_rho = extractant_rho
|
||||||
|
if diluant_rho is None:
|
||||||
|
diluant_rho = mix_org(org_ind).partial_molar_volumes[
|
||||||
|
extractant_ind] / extractant_mw * 1e6
|
||||||
|
self._diluant_rho = diluant_rho
|
||||||
|
|
||||||
|
in_moles_data = []
|
||||||
|
aq_phase_solvent_moles = feed_vol * solvent_rho / solvent_mw
|
||||||
|
for index, row in exp_df.iterrows():
|
||||||
|
h_plus_moles = feed_vol * row['h_i']
|
||||||
|
hydroxide_ions = 0
|
||||||
|
extracted_species_moles = np.array(
|
||||||
|
[feed_vol * row['{0}_aq_i'.format(
|
||||||
|
extracted_species)]
|
||||||
|
for extracted_species in extracted_species_list])
|
||||||
|
extracted_species_charge_sum = np.sum(
|
||||||
|
extracted_species_charges * extracted_species_moles)
|
||||||
|
chlorine_moles = extracted_species_charge_sum + h_plus_moles
|
||||||
|
extractant_moles = feed_vol * row['z_i']
|
||||||
|
extractant_vol = extractant_moles * extractant_mw / extractant_rho
|
||||||
|
diluant_vol = feed_vol - extractant_vol
|
||||||
|
diluant_moles = diluant_vol * diluant_rho / diluant_mw
|
||||||
|
complex_moles = np.zeros(len(extracted_species_list))
|
||||||
|
|
||||||
|
species_moles_aq = [aq_phase_solvent_moles,
|
||||||
|
h_plus_moles,
|
||||||
|
hydroxide_ions,
|
||||||
|
chlorine_moles]
|
||||||
|
species_moles_aq.extend(list(extracted_species_moles))
|
||||||
|
species_moles_aq.append(self.nacl_molarity * feed_vol)
|
||||||
|
species_moles_aq[3] += self.nacl_molarity * feed_vol
|
||||||
|
species_moles_org = [extractant_moles, diluant_moles]
|
||||||
|
species_moles_org.extend(list(complex_moles))
|
||||||
|
if aq_ind == 0:
|
||||||
|
species_moles = species_moles_aq + species_moles_org
|
||||||
|
else:
|
||||||
|
species_moles = species_moles_org + species_moles_aq
|
||||||
|
in_moles_data.append(species_moles)
|
||||||
|
|
||||||
|
self._in_moles = pd.DataFrame(
|
||||||
|
in_moles_data, columns=mixed.species_names)
|
||||||
|
self.update_predicted_dict()
|
||||||
|
return None
|
||||||
|
|
||||||
|
|
||||||
|
font = {'family': 'sans serif',
|
||||||
|
'size': 24}
|
||||||
|
matplotlib.rc('font', **font)
|
||||||
|
plt.rc('xtick', labelsize=18)
|
||||||
|
plt.rc('ytick', labelsize=18)
|
||||||
|
plt.rcParams['lines.linewidth'] = 4
|
||||||
|
matplotlib.rcParams['lines.markersize'] = 10
|
||||||
|
|
||||||
|
|
||||||
|
def ext_to_complex(h0, custom_obj_dict, mini_species):
|
||||||
|
linear_params = custom_obj_dict['lin_param_df']
|
||||||
|
row = linear_params[linear_params['species'] == mini_species]
|
||||||
|
return row['slope'].values[0] * h0[0] + row['intercept'].values[0]
|
||||||
|
|
||||||
|
|
||||||
|
def mod_lin_param_df(lp_df, input_val, mini_species, mini_lin_param):
|
||||||
|
new_lp_df = lp_df.copy()
|
||||||
|
index = new_lp_df.index[new_lp_df['species'] == mini_species].tolist()[0]
|
||||||
|
new_lp_df.at[index, mini_lin_param] = input_val
|
||||||
|
return new_lp_df
|
||||||
|
|
||||||
|
|
||||||
|
info_df = pd.read_csv('outputs/multi_only_iterative_fitter_output.csv')
|
||||||
|
test_row = -1
|
||||||
|
pitzer_params_filename = "../../data/jsons/min_h0_pitzer_params.txt"
|
||||||
|
with open(pitzer_params_filename) as file:
|
||||||
|
pitzer_params_dict = json.load(file)
|
||||||
|
pitzer_params_df = pd.DataFrame(pitzer_params_dict)
|
||||||
|
species_list = 'Nd,Pr,Ce,La,Dy,Sm,Y'.split(',')
|
||||||
|
pitzer_param_list = ['beta0', 'beta1']
|
||||||
|
labeled_data = pd.read_csv("../../data/csvs/"
|
||||||
|
"no_formiga_or_5_oa_PC88A_HCL_NdPrCeLaDySmY.csv")
|
||||||
|
labeled_data = labeled_data.sort_values(['Feed Pr[M]', 'Feed Ce[M]'],
|
||||||
|
ascending=True)
|
||||||
|
exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
|
||||||
|
xml_file = "test_PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
|
||||||
|
lin_param_df = pd.read_csv("../../data/csvs"
|
||||||
|
"/zeroes_removed_min_h0_pitzer_lin_params.csv")
|
||||||
|
estimator_params = {'exp_data': exp_data,
|
||||||
|
'phases_xml_filename': xml_file,
|
||||||
|
'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],
|
||||||
|
'aq_solvent_name': 'H2O(L)',
|
||||||
|
'extractant_name': '(HA)2(org)',
|
||||||
|
'diluant_name': 'dodecane',
|
||||||
|
'complex_names': ['{0}(H(A)2)3(org)'.format(species)
|
||||||
|
for species in species_list],
|
||||||
|
'extracted_species_ion_names': ['{0}+++'.format(species)
|
||||||
|
for species in
|
||||||
|
species_list],
|
||||||
|
'aq_solvent_rho': 1000.0,
|
||||||
|
'extractant_rho': 960.0,
|
||||||
|
'diluant_rho': 750.0,
|
||||||
|
'temp_xml_file_path': 'outputs/temp.xml',
|
||||||
|
'objective_function': llepe.lmse_perturbed_obj,
|
||||||
|
'nacl_molarity': 0
|
||||||
|
}
|
||||||
|
dependant_params_dict = {}
|
||||||
|
for species, complex_name in zip(species_list,
|
||||||
|
estimator_params['complex_names']):
|
||||||
|
inner_dict = {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': complex_name,
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'function': ext_to_complex,
|
||||||
|
'kwargs': {"mini_species": species},
|
||||||
|
'independent_params': '(HA)2(org)_h0'}
|
||||||
|
dependant_params_dict['{0}_h0'.format(complex_name)] = inner_dict
|
||||||
|
info_dict = {'(HA)2(org)_h0': {'upper_element_name': 'species',
|
||||||
|
'upper_attrib_name': 'name',
|
||||||
|
'upper_attrib_value': '(HA)2(org)',
|
||||||
|
'lower_element_name': 'h0',
|
||||||
|
'lower_attrib_name': None,
|
||||||
|
'lower_attrib_value': None,
|
||||||
|
'input_format': '{0}',
|
||||||
|
'input_value':
|
||||||
|
info_df.iloc[test_row, :]['best_ext_h0']}}
|
||||||
|
for species in species_list:
|
||||||
|
for pitzer_param in pitzer_param_list:
|
||||||
|
pitzer_str = "{0}_{1}".format(species, pitzer_param)
|
||||||
|
value = info_df.iloc[test_row, :][pitzer_str]
|
||||||
|
pitzer_params_dict[pitzer_str]['input_value'] = value
|
||||||
|
lin_str = "{0}_slope".format(species)
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': 'slope'},
|
||||||
|
'input_value': 3
|
||||||
|
}
|
||||||
|
info_dict[lin_str] = inner_dict
|
||||||
|
lin_str = "{0}_intercept".format(species)
|
||||||
|
value = info_df.iloc[test_row, :][lin_str]
|
||||||
|
inner_dict = {'custom_object_name': 'lin_param_df',
|
||||||
|
'function': mod_lin_param_df,
|
||||||
|
'kwargs': {'mini_species': species,
|
||||||
|
'mini_lin_param': 'intercept'},
|
||||||
|
'input_value': value
|
||||||
|
}
|
||||||
|
info_dict[lin_str] = inner_dict
|
||||||
|
|
||||||
|
info_dict.update(pitzer_params_dict)
|
||||||
|
estimator = ModLLEPE(**estimator_params)
|
||||||
|
estimator.set_custom_objects_dict({'lin_param_df': lin_param_df})
|
||||||
|
estimator.update_custom_objects_dict(info_dict)
|
||||||
|
estimator.update_xml(info_dict,
|
||||||
|
dependant_params_dict=dependant_params_dict)
|
||||||
|
exp_data = estimator.get_exp_df()
|
||||||
|
feed_cols = []
|
||||||
|
for col in exp_data.columns:
|
||||||
|
if 'aq_i' in col:
|
||||||
|
feed_cols.append(col)
|
||||||
|
exp_data['total_re'] = exp_data[feed_cols].sum(axis=1)
|
||||||
|
label_list = []
|
||||||
|
for index, row in exp_data[feed_cols].iterrows():
|
||||||
|
bool_list = list((row > 0).values)
|
||||||
|
label = ''
|
||||||
|
for species, el in zip(species_list, bool_list):
|
||||||
|
if el:
|
||||||
|
label = '{0}-{1}'.format(label, species)
|
||||||
|
label = label[1:]
|
||||||
|
label_list.append(label)
|
||||||
|
r2s = ""
|
||||||
|
for species in species_list:
|
||||||
|
# if species=='La':
|
||||||
|
# save_name = 'outputs' \
|
||||||
|
# '/parity_iterative_fitter_{0}_org_eq'.format(species)
|
||||||
|
save_name = None
|
||||||
|
# fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
|
||||||
|
# c_data='z_i',
|
||||||
|
# c_label='Feed total RE '
|
||||||
|
# 'molarity (mol/L)',
|
||||||
|
# print_r_squared=True,
|
||||||
|
# save_path=save_name)
|
||||||
|
r2s += str(estimator.r_squared('{0}_org_eq'.format(species))) + ','
|
||||||
|
|
||||||
|
fig, ax = estimator.parity_plot('{0}_org_eq'.format(species),
|
||||||
|
data_labels=list(labeled_data['label']),
|
||||||
|
print_r_squared=True,
|
||||||
|
save_path=save_name)
|
||||||
|
ax.legend(loc=4)
|
||||||
|
pred_df = pd.DataFrame(estimator.get_predicted_dict())
|
||||||
|
new_cols = []
|
||||||
|
for col in pred_df.columns:
|
||||||
|
new_cols.append("pred_{0}".format(col))
|
||||||
|
pred_df.columns = new_cols
|
||||||
|
new_cols = ['label',
|
||||||
|
'h_i',
|
||||||
|
'h_eq',
|
||||||
|
'z_i',
|
||||||
|
'z_eq'
|
||||||
|
]
|
||||||
|
for species in species_list:
|
||||||
|
new_cols.append("{0}_aq_i".format(species))
|
||||||
|
new_cols.append("{0}_aq_eq".format(species))
|
||||||
|
new_cols.append("{0}_d_eq".format(species))
|
||||||
|
labeled_data.columns = new_cols
|
||||||
|
total_df = labeled_data.join(pred_df)
|
||||||
|
# total_df.to_csv('if_mse_total_df.csv')
|
||||||
|
# short_info_dict = {}
|
||||||
|
# for key, value in info_dict.items():
|
||||||
|
# short_info_dict[key] = value['input_value']
|
||||||
|
# with open("outputs/iterative_fitter_short_info_dict.txt", 'w') as file:
|
||||||
|
# json.dump(short_info_dict, file)
|
||||||
Loading…
Reference in new issue