100 lines
3 KiB
XML
100 lines
3 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 H -->
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<phase dim="3" id="example">
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<elementArray datasrc="elements.xml">
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O H C N Na
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</elementArray>
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<speciesArray datasrc="#species_test"> H O N NO2</speciesArray>
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<thermo model="IdealGas">
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<density units="g/cm3">2.165</density>
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</thermo>
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<kinetics model="none"/>
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<transport model="Pecos"/>
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</phase>
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<!-- species definitions -->
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<speciesData id="species_test">
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<!-- species H -->
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<species name="H">
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<atomArray> H:1 </atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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<transport model="Pecos">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species O -->
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<species name="O">
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<atomArray>O:1</atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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<transport model="Pecos">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species N -->
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<species name="N">
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<atomArray>N:1</atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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<transport model="Pecos">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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<!-- species NO2 -->
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<species name="NO2">
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<atomArray>O:2 N:1</atomArray>
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<thermo>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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<StatMech P0="100000.0" Tmax="3000.0" Tmin="1.0">
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</StatMech>
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</thermo>
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<density units="g/cm3">2.165</density>
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<transport model="Pecos">
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<string title="geometry">atom</string>
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<LJ_welldepth units="K">80.000</LJ_welldepth>
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<LJ_diameter units="A">2.750</LJ_diameter>
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<dipoleMoment units="Debye">0.000</dipoleMoment>
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<polarizability units="A3">0.000</polarizability>
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<rotRelax>0.000</rotRelax>
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</transport>
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</species>
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</speciesData>
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</ctml>
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