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716 lines
26 KiB
716 lines
26 KiB
<ctml>
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<validate reactions="yes" species="yes" />
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<phase dim="3" id="PC88A_liquid">
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<elementArray datasrc="elementz.xml">
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Cl O H C P Nd Pr Ce La Dy Y Sm dummy
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</elementArray>
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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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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 100000.0 </pressure>
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<soluteMolalities>
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(HA)2(org): 0.25
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</soluteMolalities>
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</state>
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<thermo model="IdealSolidSolution">
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<standardConc model="molar_volume" />
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</thermo>
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<standardConc model="molar_volume" />
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<transport model="None" />
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<kinetics model="none" />
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</phase>
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<speciesData id="species_PC88A_liquid">
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<species name="(HA)2(org)">
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<atomArray> C:16 H:35 O:3 P:1 </atomArray>
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<thermo>
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-1376882.0784583509</h0>
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<s0 units="J/mol/K"> 558.9824 </s0>
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<cp0 units="J/mol/K"> 0.0</cp0>
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</const_cp>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume updated="Updated at 21:02:32">0.320974226079</molarVolume>
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</standardState>
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</species>
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<species name="Nd(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Nd:1 </atomArray>
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<thermo>
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4924298.0880370205</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">0.973500071223</molarVolume>
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</standardState>
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</species>
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<species name="Pr(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Pr: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 18:30 7-26-2020">-4935685.119723228</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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</standardState>
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</species>
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<species name="Ce(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Ce:1 </atomArray>
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<thermo>
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol" updated="Updated at 18:30 7-26-2020">-4920369.042961768</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">1.0060487218</molarVolume>
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</standardState>
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</species>
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<species name="La(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 La: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 18:30 7-26-2020">-4928639.61964031</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">0.981485801577</molarVolume>
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</standardState>
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</species>
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<species name="Dy(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Dy: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 18:30 7-26-2020">-4931991.722599618</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">0.961666360676</molarVolume>
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</standardState>
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</species>
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<species name="Y(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Y: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 18:30 7-26-2020">-4944682.264585918</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">0.958888814485</molarVolume>
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</standardState>
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</species>
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<species name="Sm(H(A)2)3(org)">
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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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<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 18:30 7-26-2020">-4924669.3217661735</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> 0.9642 </molarVolume>
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</standardState>
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</species>
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<species name="Gd(H(A)2)3(org)">
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<atomArray> C:48 H:102 O:9 P:3 Gd: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="yep">-4829446.858</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>0.9642</molarVolume>
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</standardState>
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</species>
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<species name="dodecane">
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<atomArray> dummy:1 </atomArray>
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<thermo>
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<const_cp Tmax="300.0" Tmin="298.0">
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<t0 units="K">298.14999999999998</t0>
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<h0 units="J/mol"> 0.0 </h0>
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<s0 units="J/mol/K"> 0.0 </s0>
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<cp0 units="J/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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<standardState model="constant_incompressible">
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<molarVolume> 0.227113 </molarVolume>
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</standardState>
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</species>
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</speciesData>
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<phase dim="3" id="HCl_electrolyte">
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<speciesArray datasrc="#species_waterSolution">
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H2O(L) H+ OH- Cl- Nd+++ Pr+++ Ce+++ La+++ Dy+++ Sm+++ Y+++
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</speciesArray>
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<state>
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<temperature units="K"> 298.15 </temperature>
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<pressure units="Pa"> 100000.0 </pressure>
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<soluteMolalities>
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Cl-: 1.0E-7
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H+: 1.0E-7
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</soluteMolalities>
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</state>
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<thermo model="HMW">
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<standardConc model="solvent_volume" />
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<activityCoefficients TempModel="complex1" model="Pitzer">
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<A_Debye model="water" />
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<ionicRadius default="3.042843" units="Angstroms">
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</ionicRadius>
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<binarySaltParameters anion="Cl-" cation="H+">
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<beta0> 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535 </beta0>
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<beta1> 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248 </beta1>
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<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
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<Cphi> 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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<Alpha2> 12 </Alpha2>
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<source>
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refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
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Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
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to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
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Thermodynamics, v. 19, p. 863-890.
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</source>
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</binarySaltParameters>
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<binarySaltParameters anion="Cl-" cation="Pr+++">
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<beta0 updated="Updated at 18:30 7-26-2020"> 0.058791091500561485, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 18:30 7-26-2020"> 0.5448322248125199, 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 18:30 7-26-2020"> -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 18:30 7-26-2020"> 1.213717095858249, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 18:30 7-26-2020"> 7.7481294675488375, 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 18:30 7-26-2020"> -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 18:30 7-26-2020"> 1.0223168335791355, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 18:30 7-26-2020"> 0.5296306654103653, 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 18:30 7-26-2020"> -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 18:30 7-26-2020"> 0.7646372240575223, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 18:30 7-26-2020"> 7.849276225207628, 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 18:30 7-26-2020"> -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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<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="Ce+++">
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<beta0 updated="Updated at 18:30 7-26-2020"> 0.20352350320923904, 0.0, 0.0, 0.0, 0.0 </beta0>
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<beta1 updated="Updated at 18:30 7-26-2020"> 21.120419048363047, 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 18:30 7-26-2020"> -0.02618999999473301, 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>
|
|
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>
|
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<binarySaltParameters anion="Cl-" cation="Y+++">
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<beta0 updated="Updated at 18:30 7-26-2020"> 0.8852797060008407, 0.0, 0.0, 0.0, 0.0 </beta0>
|
|
<beta1 updated="Updated at 18:30 7-26-2020"> 9.334636294454038, 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 18:30 7-26-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
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|
<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>
|
|
|
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<binarySaltParameters anion="Cl-" cation="Sm+++">
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<beta0 updated="Updated at 18:30 7-26-2020"> 0.6989083059080712, 0.0, 0.0, 0.0, 0.0 </beta0>
|
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<beta1 updated="Updated at 18:30 7-26-2020"> 6.877881736471866, 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 18:30 7-26-2020"> -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>
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|
</binarySaltParameters>
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|
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</activityCoefficients>
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<solvent> H2O(L) </solvent>
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</thermo>
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<elementArray datasrc="elementz.xml"> O H Nd Pr Ce La Dy Y Sm C N Cl P E </elementArray>
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<kinetics model="none">
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</kinetics>
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</phase>
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<speciesData id="species_waterSolution">
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<species name="H2O(L)">
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<atomArray>H:2 O:1 </atomArray>
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<thermo>
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|
<NASA P0="100000.0" Tmax="600.0" Tmin="273.14999999999998">
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<floatArray name="coeffs" size="7">
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|
7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
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2.781789810E-09, -4.188654990E+04, -2.882801370E+02
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</floatArray>
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|
</NASA>
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|
</thermo>
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|
<standardState model="waterPDSS">
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<molarVolume> 0.018068 </molarVolume>
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</standardState>
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</species>
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<species name="OH-">
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<speciesChemFormula> OH- </speciesChemFormula>
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<atomArray> O:1 H:1 </atomArray>
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<charge> -1 </charge>
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<thermo model="HKFT">
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<HKFT Pref="1 atm" Tmax="625.15" Tmin="298.15">
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<DG0_f_Pr_Tr units="cal/gmol"> -37595 </DG0_f_Pr_Tr>
|
|
<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> |