71 lines
2.1 KiB
XML
71 lines
2.1 KiB
XML
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<?xml version="1.0"?>
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<ctml>
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<validate reactions="yes" species="yes"/>
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<phase dim="2" id="reaction_surface">
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<elementArray datasrc="elements.xml"> Ca C O Fe N </elementArray>
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<speciesArray datasrc="#species_ReactingSurf"> empty_site </speciesArray>
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<state>
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<temperature units="K"> 1500.0 </temperature>
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<coverages> empty_site:1.0 </coverages>
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</state>
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<thermo model="Surface">
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<site_density units="mol/cm2"> 3e-09 </site_density>
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</thermo>
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<kinetics model="Interface"/>
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<reactionArray datasrc="#data_StoichRxns"/>
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<transport model="None"/>
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<phaseArray> CaCO3(S) air CaO(S) Fe3O4(S) FeO(S) Fe(S) </phaseArray>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_ReactingSurf">
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<species name="empty_site">
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<atomArray> </atomArray>
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<thermo>
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<const_cp Tmax="5000.0" Tmin="100.0">
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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/mol/K">0.0</cp0>
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</const_cp>
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</thermo>
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</species>
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</speciesData>
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<reactionData id="data_StoichRxns">
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<!--
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Lumped reaction within the anode turning one phase of LiSi into another
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phase of LiSi, ejecting a Li ion into the molten salt.
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This may be considered a lumped mechanism because processes probably occur
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via several smaller steps. The first step is the ejection of Li from one phase
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into an institial Li species in the other phase. Then the Li(i) diffuses through
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that phase to the surface where it loses an electron an then gets ejected into
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salt phase.
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-->
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<reaction reversible="yes" type="surface" id="0001">
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<equation> CaCO3(S) [=] CaO(S) + CO2 </equation>
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<rateCoeff>
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<Arrhenius>
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<A>1.0E-5</A>
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<b>0.0</b>
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<E units="kJ/mol"> 20.000000 </E>
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</Arrhenius>
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</rateCoeff>
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<reactants> CaCO3(S):1.0 </reactants>
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<products> CaO(S):1.0 CO2:1.0 </products>
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</reaction>
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</reactionData>
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</ctml>
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