GreenPolyProducts/cantera
5
0
Fork 0
mirror of https://github.com/Cantera/cantera.git synced 2025-02-25 18:55:29 -06:00
Code Issues Packages Projects Releases Wiki Activity
Files
fd6ae0571aacc13059c058bcaa67913c6996c125
cantera/test/data/ptcombust.xml
Ray Speth 98b0383c74 Remove XML/CTI format from Python interface
2022-05-25 04:02:58 -04:00

594 lines
20 KiB
XML
Raw Blame History

<?xml version="1.0"?>
<ctml>
<validate species="yes" reactions="yes"/>
<!-- phase gas -->
<phase id="gas" dim="3">
<elementArray datasrc="elements.xml">O H C N Ar</elementArray>
<speciesArray datasrc="gri30.xml#species_data">
H2 H O O2 OH
H2O HO2 H2O2
C CH CH2 CH2(S) CH3 CH4 CO CO2
HCO CH2O CH2OH CH3O CH3OH C2H C2H2 C2H3
C2H4 C2H5 C2H6 HCCO CH2CO HCCOH AR N2
<skip element="undeclared"/>
</speciesArray>
<reactionArray datasrc="gri30.xml#reaction_data">
<skip species="undeclared"/>
</reactionArray>
<state>
<temperature units="K">300.0</temperature>
<pressure units="Pa">101325.0</pressure>
<moleFractions>CH4:0.095, O2:0.21, AR:0.79</moleFractions>
</state>
<thermo model="IdealGas"/>
<kinetics model="GasKinetics"/>
<transport model="Mix"/>
</phase>
<!-- phase Pt_surf -->
<phase id="Pt_surf" dim="2">
<elementArray datasrc="elements.xml">Pt H O C </elementArray>
<speciesArray datasrc="#species_data">
PT(S) H(S)
H2O(S) OH(S) CO(S) CO2(S) CH3(S)
CH2(S)s CH(S) C(S) O(S) </speciesArray>
<reactionArray datasrc="#reaction_data"/>
<state>
<temperature units="K">900.0</temperature>
<coverages>O(S):0.0, PT(S):0.5, H(S):0.5</coverages>
</state>
<thermo model="Surface">
<site_density units="mol/cm2">2.7063e-09</site_density>
</thermo>
<kinetics model="Interface"/>
<transport model="None"/>
<phaseArray>gas</phaseArray>
</phase>
<!-- species definitions -->
<speciesData id="species_data">
<!-- species PT(S) -->
<species name="PT(S)">
<atomArray>Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
0.000000000E+00, 0.000000000E+00, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, 0.000000000E+00, 0.000000000E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species H(S) -->
<species name="H(S)">
<atomArray>H:1 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
-1.302987700E+00, 5.417319900E-03, 3.127797200E-07, -3.232853300E-09,
1.136282000E-12, -4.227707500E+03, 5.874323800E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
1.069699600E+00, 1.543223000E-03, -1.550092200E-07, -1.657316500E-10,
3.835934700E-14, -5.054612800E+03, -7.155523800E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species H2O(S) -->
<species name="H2O(S)">
<atomArray>O:1 H:2 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
-2.765155300E+00, 1.331511500E-02, 1.012769500E-06, -7.182008300E-09,
2.281377600E-12, -3.639805500E+04, 1.209814500E+01</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
2.580305100E+00, 4.957082700E-03, -4.689405600E-07, -5.263313700E-10,
1.199832200E-13, -3.830223400E+04, -1.740632200E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species OH(S) -->
<species name="OH(S)">
<atomArray>O:1 H:1 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
-2.034088100E+00, 9.366268300E-03, 6.627521400E-07, -5.207488700E-09,
1.708873500E-12, -2.531994900E+04, 8.986318600E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
1.824997300E+00, 3.250156500E-03, -3.119754100E-07, -3.460320600E-10,
7.917147200E-14, -2.668549200E+04, -1.228089100E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species CO(S) -->
<species name="CO(S)">
<atomArray>C:1 O:1 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
4.890746600E+00, 6.813423500E-05, 1.976881400E-07, 1.238866900E-09,
-9.033924900E-13, -3.229783600E+04, -1.745316100E+01</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
4.708377800E+00, 9.603729700E-04, -1.180527900E-07, -7.688382600E-11,
1.823200000E-14, -3.231172300E+04, -1.671959300E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species CO2(S) -->
<species name="CO2(S)">
<atomArray>C:1 O:2 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
4.690000000E-01, 6.266200000E-03, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -5.045870000E+04, -4.555000000E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
4.690000000E-01, 6.266000000E-03, 0.000000000E+00, 0.000000000E+00,
0.000000000E+00, -5.045870000E+04, -4.555000000E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species CH3(S) -->
<species name="CH3(S)">
<atomArray>C:1 H:3 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
1.291921700E+00, 7.267560300E-03, 9.817947600E-07, -2.047129400E-09,
9.083271700E-14, -2.574561000E+03, -1.198303700E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
3.001616500E+00, 5.408450500E-03, -4.053805800E-07, -5.342246600E-10,
1.145188700E-13, -3.275272200E+03, -1.096598400E+01</floatArray>
</NASA>
</thermo>
</species>
<!-- species CH2(S)s -->
<species name="CH2(S)s">
<atomArray>C:1 H:2 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
-1.487640400E-01, 5.139628900E-03, 1.121107500E-06, -8.275545200E-10,
-4.457234500E-13, 1.087870000E+04, 5.745188200E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
7.407612200E-01, 4.803253300E-03, -3.282563300E-07, -4.777978600E-10,
1.007345200E-13, 1.044375200E+04, 4.084208600E-01</floatArray>
</NASA>
</thermo>
</species>
<!-- species CH(S) -->
<species name="CH(S)">
<atomArray>C:1 H:1 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
8.415748500E-01, 1.309538000E-03, 2.846457500E-07, 6.386290400E-10,
-4.276665800E-13, 2.233280100E+04, 1.145230500E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
-4.824247200E-03, 3.044623900E-03, -1.606609900E-07, -2.904170000E-10,
5.799992400E-14, 2.259521900E+04, 5.667781800E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species C(S) -->
<species name="C(S)">
<atomArray>C:1 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
5.892401900E-01, 2.501284200E-03, -3.422949800E-07, -1.899434600E-09,
1.019040600E-12, 1.023692300E+04, 2.193701700E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
1.579282400E+00, 3.652870100E-04, -5.065767200E-08, -3.488485500E-11,
8.808969900E-15, 9.953575200E+03, -3.024049500E+00</floatArray>
</NASA>
</thermo>
</species>
<!-- species O(S) -->
<species name="O(S)">
<atomArray>O:1 Pt:1 </atomArray>
<thermo>
<NASA Tmin="300.0" Tmax="1000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
-9.498690400E-01, 7.404230500E-03, -1.045142400E-06, -6.112042000E-09,
3.378799200E-12, -1.320991200E+04, 3.613790500E+00</floatArray>
</NASA>
<NASA Tmin="1000.0" Tmax="3000.0" P0="100000.0">
<floatArray size="7" name="coeffs">
1.945418000E+00, 9.176164700E-04, -1.122671900E-07, -9.909962400E-11,
2.430769900E-14, -1.400518700E+04, -1.153166300E+01</floatArray>
</NASA>
</thermo>
</species>
</speciesData>
<reactionData id="reaction_data">
<!-- reaction 0001 -->
<reaction id="0001" reversible="no" type="surface">
<equation>H2 + 2 PT(S) =] 2 H(S)</equation>
<order species="H2">1.0</order>
<order species="PT(S)">1.0</order>
<rateCoeff>
<Arrhenius>
<A>4.457900E+07</A>
<b>0.5</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2:1.0 PT(S):2.0</reactants>
<products>H(S):2.0</products>
</reaction>
<!-- reaction 0002 -->
<reaction id="0002" reversible="no" type="surface">
<equation>2 H(S) =] H2 + 2 PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">67400.000000</E>
<coverage species="H(S)">
<a>0.000000</a>
<m>0.0</m>
<e units="J/mol">-6000.000000</e>
</coverage>
</Arrhenius>
</rateCoeff>
<reactants>H(S):2.0</reactants>
<products>H2:1.0 PT(S):2.0</products>
</reaction>
<!-- reaction 0003 -->
<reaction id="0003" reversible="no" type="surface">
<equation>H + PT(S) =] H(S)</equation>
<rateCoeff>
<Arrhenius type="stick" species="H">
<A>1.000000E+00</A>
<b>0</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H:1.0 PT(S):1</reactants>
<products>H(S):1.0</products>
</reaction>
<!-- reaction 0004 -->
<reaction id="0004" reversible="no" duplicate="yes" type="surface">
<equation>O2 + 2 PT(S) =] 2 O(S)</equation>
<rateCoeff>
<Arrhenius>
<A>1.800000E+17</A>
<b>-0.5</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O2:1.0 PT(S):2.0</reactants>
<products>O(S):2.0</products>
</reaction>
<!-- reaction 0005 -->
<reaction id="0005" reversible="no" duplicate="yes" type="surface">
<equation>O2 + 2 PT(S) =] 2 O(S)</equation>
<rateCoeff>
<Arrhenius type="stick" species="O2">
<A>2.300000E-02</A>
<b>0</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O2:1.0 PT(S):2.0</reactants>
<products>O(S):2.0</products>
</reaction>
<!-- reaction 0006 -->
<reaction id="0006" reversible="no" type="surface">
<equation>2 O(S) =] O2 + 2 PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">213200.000000</E>
<coverage species="O(S)">
<a>0.000000</a>
<m>0.0</m>
<e units="J/mol">-60000.000000</e>
</coverage>
</Arrhenius>
</rateCoeff>
<reactants>O(S):2.0</reactants>
<products>O2:1.0 PT(S):2.0</products>
</reaction>
<!-- reaction 0007 -->
<reaction id="0007" reversible="no" type="surface">
<equation>O + PT(S) =] O(S)</equation>
<rateCoeff>
<Arrhenius type="stick" species="O">
<A>1.000000E+00</A>
<b>0</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>O:1.0 PT(S):1</reactants>
<products>O(S):1.0</products>
</reaction>
<!-- reaction 0008 -->
<reaction id="0008" reversible="no" type="surface">
<equation>H2O + PT(S) =] H2O(S)</equation>
<rateCoeff>
<Arrhenius type="stick" species="H2O">
<A>7.500000E-01</A>
<b>0</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O:1.0 PT(S):1</reactants>
<products>H2O(S):1.0</products>
</reaction>
<!-- reaction 0009 -->
<reaction id="0009" reversible="no" type="surface">
<equation>H2O(S) =] H2O + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+13</A>
<b>0</b>
<E units="J/mol">40300.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H2O(S):1.0</reactants>
<products>H2O:1.0 PT(S):1</products>
</reaction>
<!-- reaction 0010 -->
<reaction id="0010" reversible="no" type="surface">
<equation>OH + PT(S) =] OH(S)</equation>
<rateCoeff>
<Arrhenius type="stick" species="OH">
<A>1.000000E+00</A>
<b>0</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>OH:1.0 PT(S):1</reactants>
<products>OH(S):1.0</products>
</reaction>
<!-- reaction 0011 -->
<reaction id="0011" reversible="no" type="surface">
<equation>OH(S) =] OH + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+13</A>
<b>0</b>
<E units="J/mol">192800.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>OH(S):1.0</reactants>
<products>OH:1.0 PT(S):1</products>
</reaction>
<!-- reaction 0012 -->
<reaction id="0012" reversible="yes" type="surface">
<equation>H(S) + O(S) [=] OH(S) + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">11500.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H(S):1.0 O(S):1</reactants>
<products>OH(S):1.0 PT(S):1</products>
</reaction>
<!-- reaction 0013 -->
<reaction id="0013" reversible="yes" type="surface">
<equation>H(S) + OH(S) [=] H2O(S) + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">17400.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>H(S):1.0 OH(S):1</reactants>
<products>H2O(S):1.0 PT(S):1</products>
</reaction>
<!-- reaction 0014 -->
<reaction id="0014" reversible="yes" type="surface">
<equation>OH(S) + OH(S) [=] H2O(S) + O(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">48200.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>OH(S):2.0</reactants>
<products>H2O(S):1.0 O(S):1</products>
</reaction>
<!-- reaction 0015 -->
<reaction id="0015" reversible="no" type="surface">
<equation>CO + PT(S) =] CO(S)</equation>
<order species="CO">1.0</order>
<order species="PT(S)">2.0</order>
<rateCoeff>
<Arrhenius>
<A>1.618000E+16</A>
<b>0.5</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CO:1.0 PT(S):1</reactants>
<products>CO(S):1.0</products>
</reaction>
<!-- reaction 0016 -->
<reaction id="0016" reversible="no" type="surface">
<equation>CO(S) =] CO + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+13</A>
<b>0</b>
<E units="J/mol">125500.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CO(S):1.0</reactants>
<products>CO:1.0 PT(S):1</products>
</reaction>
<!-- reaction 0017 -->
<reaction id="0017" reversible="no" type="surface">
<equation>CO2(S) =] CO2 + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+13</A>
<b>0</b>
<E units="J/mol">20500.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CO2(S):1.0</reactants>
<products>CO2:1.0 PT(S):1</products>
</reaction>
<!-- reaction 0018 -->
<reaction id="0018" reversible="no" type="surface">
<equation>CO(S) + O(S) =] CO2(S) + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">105000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CO(S):1.0 O(S):1</reactants>
<products>CO2(S):1.0 PT(S):1</products>
</reaction>
<!-- reaction 0019 -->
<reaction id="0019" reversible="no" type="surface">
<equation>CH4 + 2 PT(S) =] CH3(S) + H(S)</equation>
<order species="CH4">1.0</order>
<order species="PT(S)">2.3</order>
<rateCoeff>
<Arrhenius>
<A>2.322201E+16</A>
<b>0.5</b>
<E units="J/mol">0.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CH4:1.0 PT(S):2.0</reactants>
<products>CH3(S):1.0 H(S):1</products>
</reaction>
<!-- reaction 0020 -->
<reaction id="0020" reversible="no" type="surface">
<equation>CH3(S) + PT(S) =] CH2(S)s + H(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">20000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CH3(S):1.0 PT(S):1</reactants>
<products>CH2(S)s:1.0 H(S):1</products>
</reaction>
<!-- reaction 0021 -->
<reaction id="0021" reversible="no" type="surface">
<equation>CH2(S)s + PT(S) =] CH(S) + H(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">20000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CH2(S)s:1.0 PT(S):1</reactants>
<products>CH(S):1.0 H(S):1</products>
</reaction>
<!-- reaction 0022 -->
<reaction id="0022" reversible="no" type="surface">
<equation>CH(S) + PT(S) =] C(S) + H(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">20000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CH(S):1.0 PT(S):1</reactants>
<products>C(S):1.0 H(S):1</products>
</reaction>
<!-- reaction 0023 -->
<reaction id="0023" reversible="no" type="surface">
<equation>C(S) + O(S) =] CO(S) + PT(S)</equation>
<rateCoeff>
<Arrhenius>
<A>3.700000E+20</A>
<b>0</b>
<E units="J/mol">62800.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>C(S):1.0 O(S):1</reactants>
<products>CO(S):1.0 PT(S):1</products>
</reaction>
<!-- reaction 0024 -->
<reaction id="0024" reversible="no" type="surface">
<equation>CO(S) + PT(S) =] C(S) + O(S)</equation>
<rateCoeff>
<Arrhenius>
<A>1.000000E+17</A>
<b>0</b>
<E units="J/mol">184000.000000</E>
</Arrhenius>
</rateCoeff>
<reactants>CO(S):1.0 PT(S):1</reactants>
<products>C(S):1.0 O(S):1</products>
</reaction>
</reactionData>
</ctml>
Reference in New Issue View Git Blame Copy Permalink