mirror of
https://github.com/Cantera/cantera.git
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298 lines
15 KiB
XML
298 lines
15 KiB
XML
<?xml version="1.0"?>
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<ctml>
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<validate species="yes" reactions="yes"/>
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<!-- phase anode -->
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<phase id="anode" dim="3">
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<elementArray datasrc="elements.xml">Li C</elementArray>
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<speciesArray datasrc="#species_data">Li[anode] V[anode]</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include min="None" max="None"/>
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</reactionArray>
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<thermo model="BinarySolutionTabulatedThermo">
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<tabulatedSpecies name="Li[anode]"/>
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<tabulatedThermo>
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<moleFraction size="67">5.75000e-03, 1.77591e-02, 2.97682e-02, 4.17773e-02, 5.37864e-02, 6.57954e-02, 7.78045e-02, 8.98136e-02, 1.01823e-01, 1.13832e-01, 1.25841e-01, 1.37850e-01, 1.49859e-01, 1.61868e-01, 1.73877e-01, 1.85886e-01, 1.97896e-01, 2.09904e-01, 2.21914e-01, 2.33923e-01, 2.45932e-01, 2.57941e-01, 2.69950e-01, 2.81959e-01, 2.93968e-01, 3.05977e-01, 3.17986e-01, 3.29995e-01, 3.42004e-01, 3.54014e-01, 3.66023e-01, 3.78032e-01, 3.90041e-01, 4.02050e-01, 4.14059e-01, 4.26068e-01, 4.38077e-01, 4.50086e-01, 4.62095e-01, 4.74104e-01, 4.86114e-01, 4.98123e-01, 5.10132e-01, 5.22141e-01, 5.34150e-01, 5.46159e-01, 5.58168e-01, 5.70177e-01, 5.82186e-01, 5.94195e-01, 6.06205e-01, 6.18214e-01, 6.30223e-01, 6.42232e-01, 6.54241e-01, 6.66250e-01, 6.78259e-01, 6.90268e-01, 7.02277e-01, 7.14286e-01, 7.26295e-01, 7.38305e-01, 7.50314e-01, 7.62323e-01, 7.74332e-01, 7.86341e-01, 7.98350e-01</moleFraction>
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<enthalpy units="J/mol" size="67">-6.40692e+04, -3.78794e+04, -1.99748e+04, -1.10478e+04, -7.04973e+03, -7.13749e+03, -8.79728e+03, -9.93655e+03, -1.03060e+04, -1.00679e+04, -9.69664e+03, -9.31556e+03, -8.90503e+03, -8.57057e+03, -8.38117e+03, -8.31928e+03, -8.31453e+03, -8.32977e+03, -8.33292e+03, -8.32931e+03, -8.31339e+03, -8.21331e+03, -8.08920e+03, -8.00131e+03, -7.92294e+03, -7.81543e+03, -7.77498e+03, -7.79440e+03, -7.78804e+03, -7.73218e+03, -7.69063e+03, -7.69630e+03, -7.63241e+03, -7.41910e+03, -7.06828e+03, -6.64544e+03, -6.17193e+03, -5.67055e+03, -5.14299e+03, -4.55704e+03, -3.94568e+03, -3.35408e+03, -2.87825e+03, -2.57690e+03, -2.43468e+03, -2.33952e+03, -2.23218e+03, -2.11482e+03, -2.03976e+03, -2.01990e+03, -2.01329e+03, -1.97991e+03, -1.92686e+03, -1.86602e+03, -1.81419e+03, -1.77693e+03, -1.74908e+03, -1.71494e+03, -1.67287e+03, -1.63685e+03, -1.59649e+03, -1.52295e+03, -1.39033e+03, -1.11524e+03, -5.34643e+02, 3.73854e+02, 1.60442e+03</enthalpy>
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<entropy units="J/mol/K" size="67">3.05724e+01, 4.04307e+01, 4.75718e+01, 5.25690e+01, 5.10953e+01, 4.43414e+01, 3.71575e+01, 3.23216e+01, 2.91586e+01, 2.70081e+01, 2.53501e+01, 2.40845e+01, 2.30042e+01, 2.19373e+01, 2.07212e+01, 1.93057e+01, 1.77319e+01, 1.61153e+01, 1.46399e+01, 1.34767e+01, 1.27000e+01, 1.23377e+01, 1.22815e+01, 1.23700e+01, 1.24863e+01, 1.26368e+01, 1.26925e+01, 1.26250e+01, 1.24861e+01, 1.23294e+01, 1.21865e+01, 1.20723e+01, 1.21228e+01, 1.24383e+01, 1.30288e+01, 1.37342e+01, 1.44460e+01, 1.50813e+01, 1.56180e+01, 1.62213e+01, 1.70474e+01, 1.80584e+01, 1.88377e+01, 1.92094e+01, 1.92957e+01, 1.93172e+01, 1.93033e+01, 1.92971e+01, 1.92977e+01, 1.92978e+01, 1.92980e+01, 1.92978e+01, 1.92945e+01, 1.92899e+01, 1.92877e+01, 1.92882e+01, 1.92882e+01, 1.92882e+01, 1.92882e+01, 1.92882e+01, 1.92885e+01, 1.92876e+01, 1.92837e+01, 1.92769e+01, 1.92850e+01, 1.93100e+01, 1.93514e+01</entropy>
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</tabulatedThermo>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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<standardConc model="unity"/>
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</phase>
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<!-- phase cathode -->
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<phase id="cathode" dim="3">
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<elementArray datasrc="elements.xml">Li Co O</elementArray>
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<speciesArray datasrc="#species_data">Li[cathode] V[cathode]</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include min="None" max="None"/>
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</reactionArray>
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<thermo model="BinarySolutionTabulatedThermo">
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<tabulatedSpecies name="Li[cathode]"/>
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<tabulatedThermo>
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<moleFraction size="69">4.59630e-01, 4.67368e-01, 4.75105e-01, 4.82843e-01, 4.90581e-01, 4.98318e-01, 5.06056e-01, 5.13794e-01, 5.21531e-01, 5.29269e-01, 5.37007e-01, 5.44744e-01, 5.52482e-01, 5.60219e-01, 5.67957e-01, 5.75695e-01, 5.83432e-01, 5.91170e-01, 5.98908e-01, 6.06645e-01, 6.14383e-01, 6.22121e-01, 6.29858e-01, 6.37596e-01, 6.45334e-01, 6.53071e-01, 6.60809e-01, 6.68547e-01, 6.76284e-01, 6.84022e-01, 6.91759e-01, 6.99497e-01, 7.07235e-01, 7.14972e-01, 7.22710e-01, 7.30448e-01, 7.38185e-01, 7.45923e-01, 7.53661e-01, 7.61398e-01, 7.69136e-01, 7.76873e-01, 7.84611e-01, 7.92349e-01, 8.00087e-01, 8.07824e-01, 8.15562e-01, 8.23299e-01, 8.31037e-01, 8.38775e-01, 8.46512e-01, 8.54250e-01, 8.61988e-01, 8.69725e-01, 8.77463e-01, 8.85201e-01, 8.92938e-01, 9.00676e-01, 9.08413e-01, 9.16151e-01, 9.23889e-01, 9.31627e-01, 9.39364e-01, 9.47102e-01, 9.54839e-01, 9.62577e-01, 9.70315e-01, 9.78052e-01, 9.85790e-01</moleFraction>
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<enthalpy units="J/mol" size="69">-4.16188e+05, -4.14839e+05, -4.12629e+05, -4.09620e+05, -4.05334e+05, -3.99420e+05, -3.92499e+05, -3.85940e+05, -3.81474e+05, -3.80290e+05, -3.81445e+05, -3.83295e+05, -3.85062e+05, -3.86633e+05, -3.87928e+05, -3.88837e+05, -3.89240e+05, -3.89238e+05, -3.89157e+05, -3.89174e+05, -3.89168e+05, -3.88988e+05, -3.88675e+05, -3.88478e+05, -3.88443e+05, -3.88346e+05, -3.88083e+05, -3.87768e+05, -3.87531e+05, -3.87356e+05, -3.87205e+05, -3.87052e+05, -3.86960e+05, -3.86957e+05, -3.86918e+05, -3.86814e+05, -3.86785e+05, -3.86957e+05, -3.87146e+05, -3.87188e+05, -3.87239e+05, -3.87507e+05, -3.87902e+05, -3.88142e+05, -3.88316e+05, -3.88464e+05, -3.88563e+05, -3.88687e+05, -3.89000e+05, -3.89414e+05, -3.89735e+05, -3.90005e+05, -3.90317e+05, -3.90632e+05, -3.90865e+05, -3.91100e+05, -3.91453e+05, -3.91742e+05, -3.91833e+05, -3.91858e+05, -3.91910e+05, -3.91798e+05, -3.91470e+05, -3.91005e+05, -3.90261e+05, -3.89181e+05, -3.85506e+05, -3.73450e+05, -3.53926e+05</enthalpy>
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<entropy units="J/mol/K" size="69">-2.52348e+01, -2.54629e+01, -2.26068e+01, -1.68899e+01, -6.74549e+00, 9.76522e+00, 3.08711e+01, 4.98756e+01, 5.85766e+01, 5.46784e+01, 4.40727e+01, 3.30834e+01, 2.37109e+01, 1.61658e+01, 1.02408e+01, 5.75684e+00, 2.19969e+00, -6.93265e-01, -3.40166e+00, -6.03548e+00, -8.45666e+00, -1.03459e+01, -1.18860e+01, -1.35610e+01, -1.53331e+01, -1.68255e+01, -1.81219e+01, -1.95052e+01, -2.07093e+01, -2.16274e+01, -2.25743e+01, -2.38272e+01, -2.52029e+01, -2.65835e+01, -2.77164e+01, -2.86064e+01, -2.96044e+01, -3.09551e+01, -3.21990e+01, -3.31284e+01, -3.40633e+01, -3.53177e+01, -3.66599e+01, -3.76439e+01, -3.85616e+01, -3.96433e+01, -4.06506e+01, -4.15566e+01, -4.27485e+01, -4.41419e+01, -4.52082e+01, -4.61154e+01, -4.71614e+01, -4.82305e+01, -4.89739e+01, -4.96529e+01, -5.06905e+01, -5.18080e+01, -5.26580e+01, -5.32766e+01, -5.39817e+01, -5.45468e+01, -5.48125e+01, -5.51520e+01, -5.54526e+01, -5.52961e+01, -5.50219e+01, -5.46653e+01, -5.42305e+01</entropy>
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</tabulatedThermo>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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<standardConc model="unity"/>
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</phase>
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<!-- phase electrolyte -->
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<phase id="electrolyte" dim="3">
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<elementArray datasrc="elements.xml">Li P F C H O E</elementArray>
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<speciesArray datasrc="#species_data">C3H4O3[elyt] C4H6O3[elyt] Li+[elyt] PF6-[elyt]</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include min="None" max="None"/>
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</reactionArray>
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<state>
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<moleFractions>C3H4O3[elyt]:0.47901 C4H6O3[elyt]:0.37563 Li+[elyt]:0.07268 PF6-[elyt]:0.07268</moleFractions>
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</state>
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<thermo model="IdealSolidSolution"/>
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<transport model="None"/>
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<kinetics model="none"/>
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<standardConc model="unity"/>
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</phase>
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<!-- phase electron -->
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<phase id="electron" dim="3">
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<elementArray datasrc="elements.xml">E</elementArray>
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<speciesArray datasrc="#species_data">electron</speciesArray>
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<state>
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<moleFractions>electron:1.0</moleFractions>
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</state>
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<thermo model="Metal">
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<density units="kg/m3">1.0</density>
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</thermo>
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<transport model="None"/>
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<kinetics model="none"/>
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</phase>
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<!-- phase edge_anode_electrolyte -->
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<phase id="edge_anode_electrolyte" dim="2">
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<elementArray datasrc="elements.xml"/>
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<speciesArray datasrc="#species_data">(dummy)</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include min="anode_*" max="anode_*"/>
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</reactionArray>
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<thermo model="Surface">
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<site_density units="mol/cm2">0.01</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>anode electron electrolyte</phaseArray>
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</phase>
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<!-- phase edge_cathode_electrolyte -->
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<phase id="edge_cathode_electrolyte" dim="2">
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<elementArray datasrc="elements.xml"/>
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<speciesArray datasrc="#species_data">(dummy)</speciesArray>
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<reactionArray datasrc="#reaction_data">
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<include min="cathode_*" max="cathode_*"/>
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</reactionArray>
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<thermo model="Surface">
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<site_density units="mol/cm2">0.01</site_density>
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</thermo>
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<kinetics model="Interface"/>
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<transport model="None"/>
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<phaseArray>cathode electron electrolyte</phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_data">
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<!-- species Li[anode] -->
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<species name="Li[anode]">
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<atomArray>Li:1 C:6 </atomArray>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/kmol/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 units="cm3/mol">34.80484581497797</molarVolume>
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</standardState>
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</species>
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<!-- species V[anode] -->
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<species name="V[anode]">
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<atomArray>C:6 </atomArray>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/kmol/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 units="cm3/mol">31.74713656387665</molarVolume>
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</standardState>
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</species>
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<!-- species Li[cathode] -->
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<species name="Li[cathode]">
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<atomArray>Li:1 Co:1 O:2 </atomArray>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/kmol/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 units="cm3/mol">20.432776617954072</molarVolume>
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</standardState>
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</species>
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<!-- species V[cathode] -->
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<species name="V[cathode]">
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<atomArray>Co:1 O:2 </atomArray>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/kmol/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 units="cm3/mol">18.983716075156575</molarVolume>
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</standardState>
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</species>
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<!-- species C3H4O3[elyt] -->
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<species name="C3H4O3[elyt]">
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<atomArray>C:3 H:4 O:3 </atomArray>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</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/kmol/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 units="cm3/mol">69.89126984126985</molarVolume>
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</standardState>
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</species>
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<!-- species C4H6O3[elyt] -->
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<species name="C4H6O3[elyt]">
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<atomArray>C:4 H:6 O:3 </atomArray>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</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/kmol/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 units="cm3/mol">81.02365079365079</molarVolume>
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</standardState>
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</species>
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<!-- species Li+[elyt] -->
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<species name="Li+[elyt]">
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<atomArray>Li:1 E:-1 </atomArray>
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<charge>1</charge>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">-278.49</h0>
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<s0 units="J/mol/K">13.4</s0>
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<cp0 units="J/kmol/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 units="cm3/mol">5.508297619047619</molarVolume>
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</standardState>
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</species>
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<!-- species PF6-[elyt] -->
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<species name="PF6-[elyt]">
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<atomArray>P:1 F:6 E:1 </atomArray>
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<charge>-1</charge>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</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/kmol/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 units="cm3/mol">115.05138492063492</molarVolume>
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</standardState>
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</species>
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<!-- species electron -->
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<species name="electron">
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<atomArray>E:1 </atomArray>
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<charge>-1</charge>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
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<t0 units="K">298.15</t0>
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<h0 units="kJ/mol">0.0</h0>
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<s0 units="J/mol/K">0.0</s0>
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<cp0 units="J/kmol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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<!-- species (dummy) -->
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<species name="(dummy)">
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<atomArray/>
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<thermo>
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<const_cp Tmin="100.0" Tmax="5000.0">
|
|
<t0 units="K">298.15</t0>
|
|
<h0 units="kJ/mol">0.0</h0>
|
|
<s0 units="J/mol/K">0.0</s0>
|
|
<cp0 units="J/kmol/K">0.0</cp0>
|
|
</const_cp>
|
|
</thermo>
|
|
</species>
|
|
</speciesData>
|
|
<reactionData id="reaction_data">
|
|
|
|
<!-- reaction anode_reaction -->
|
|
<reaction id="anode_reaction" reversible="yes" type="edge">
|
|
<equation>Li+[elyt] + V[anode] + electron [=] Li[anode]</equation>
|
|
<rateCoeff type="exchangecurrentdensity">
|
|
<electrochem beta="0.5"/>
|
|
<Arrhenius>
|
|
<A>2.028000E+04</A>
|
|
<b>0.0</b>
|
|
<E units="kJ/mol">20.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>Li+[elyt]:1.0 V[anode]:1 electron:1</reactants>
|
|
<products>Li[anode]:1.0</products>
|
|
</reaction>
|
|
|
|
<!-- reaction cathode_reaction -->
|
|
<reaction id="cathode_reaction" reversible="yes" type="edge">
|
|
<equation>Li+[elyt] + V[cathode] + electron [=] Li[cathode]</equation>
|
|
<rateCoeff type="exchangecurrentdensity">
|
|
<electrochem beta="0.5"/>
|
|
<Arrhenius>
|
|
<A>5.629000E+11</A>
|
|
<b>0.0</b>
|
|
<E units="kJ/mol">58.000000</E>
|
|
</Arrhenius>
|
|
</rateCoeff>
|
|
<reactants>Li+[elyt]:1.0 V[cathode]:1 electron:1</reactants>
|
|
<products>Li[cathode]:1.0</products>
|
|
</reaction>
|
|
</reactionData>
|
|
</ctml>
|