mutationpp / Mutationpp

The MUlticomponent Thermodynamic And Transport library for IONized gases in C++
GNU Lesser General Public License v3.0
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about mechanism input file #59

Closed lkampoli closed 5 years ago

lkampoli commented 5 years ago

Hello, I would like to ask some explanation on how the mechanism file should be written and how is interpreted.

Moreover, what is wrong if I write the following file?

Apart from the illegibility, I get the message that several reactions are the same.

<mechanism name="air_5_Kustova">
    <arrhenius_units A="mol,cm,s,K" E="kcal,mol,K" />

      <reaction formula="O2+N=2O+N">
     <arrhenius A="3.32107784206438e-09" 
            n="-1.5" 
            T="8.24938614e-19" />
      </reaction>

      <reaction formula="O2+NO=2O+NO"> 
     <arrhenius A="3.32107784206438e-09" 
            n="-1.5" 
            T="8.24938614e-19" />
     </reaction>

       <reaction formula="O2+N2=2O+N2">
     <arrhenius A="1.3e-10" 
            n="-1.0" 
            T="8.197e-19" />
      </reaction>

      <reaction formula="O2+O2=2O+O2">

     <arrhenius A="3.32107784206438e-09" 
            n="-1.5" 
            T="8.24938614e-19" /> 
    </reaction>

    <reaction formula="O2+O=2O+O">

         <arrhenius A="1.66053892103219e-08" 
            n="-1.5" 
            T="8.24938614e-19" />

    </reaction>

    <reaction formula="N2+O=2N+O">

     <arrhenius A="4.98161676309657e-08" 
            n="-1.6" 
            T="1.5628962528000002e-18" />

    </reaction>

    <reaction formula="N2+O2=2N+O2">

     <!-- Park -->   
     <arrhenius A="1.16237724472253e-08" 
            n="-1.6" 
            T="1.5628962528000002e-18" />

    </reaction>

        <reaction formula="N2+NO=2N+NO">

     <!-- Park -->   
     <arrhenius A="1.16237724472253e-08" 
            n="-1.6" 
            T="1.5628962528000002e-18" />

    </reaction>

       <reaction formula="N2+N2=2N+N2">

     <!-- Park -->   
     <arrhenius A="6.144e-09" 
            n="-1.6" 
            T="1.5628962528000002e-18" />
    </reaction>

      <reaction formula="N2+N=2N+N">

     <!-- Park -->
     <arrhenius A="2.657e-08" 
            n="-1.6" 
            T="1.5628962528000002e-18" />

    </reaction>

    <reaction formula="NO+N2=N+O+N2">

     <!-- Park -->   
     <arrhenius A="8.30269460516095e-15" 
            n="0.0" 
            T="1.0423910520000002e-18" />

    </reaction>

    <reaction formula="NO+O2=N+O+O2">

     <!-- Park -->   
     <arrhenius A="8.30269460516095e-15" 
            n="0.0" 
            T="1.0423910520000002e-18" />

    </reaction>

    <reaction formula="NO+NO=N+O+NO">

     <!-- Park -->   
     <arrhenius A="1.82659281313541e-13" 
            n="0.0" 
            T="1.0423910520000002e-18" />

    </reaction>

    <!-- Dissociation -->
    <reaction formula="NO+O=N+O+O">

     <!-- Park -->   
     <arrhenius A="1.82659281313541e-13" 
            n="0.0" 
            T="1.0423910520000002e-18" />

    </reaction>

    <reaction formula="NO+N=N+O+N">

     <!-- Park -->   
     <arrhenius A="1.82659281313541e-13" 
            n="0.0" 
            T="1.0423910520000002e-18" />

    </reaction>

    <!-- Exchange -->
    <reaction formula="NO+O=O2+N">

     <!-- Park -->   
     <arrhenius A="1.39485269366704e-17" 
            n="0.0" 
            T="2.685365028e-19" />

     <!-- Scanlon    
     <arrhenius A="2.3e-19" 
            n="0.5" 
            T="2.719e-19" />
     -->

    </reaction>

    <!-- Exchange -->
    <reaction formula="N2+O=NO+N">

     <!-- Park -->   
     <arrhenius A="1.0627449094606e-12" 
            n="-1.0" 
            T="5.297555584800001e-19" />

     <!-- Scanlon    
     <arrhenius A="0.8e-16" 
            n="0.0" 
            T="5.175e-19" />
     -->

    </reaction>

    <!-- Exchange -->
    <reaction formula="O2+N=NO+O">

     <!-- Park 
     <arrhenius A="" 
            n="" 
            T="" />
     -->

     <!-- Scanlon --> 
     <arrhenius A="4.0e-15" 
            n="-0.39" 
            T="0.2e-19" />

    </reaction>

    <!-- Exchange -->
    <reaction formula="NO+N=N2+O">

     <!-- Park   
     <arrhenius A="" 
            n="" 
            T="" />
         -->

     <!-- Scanlon -->
     <arrhenius A="5.0e-16" 
            n="-0.35" 
            T="0.2e-19" />

    </reaction>

</mechanism>

Thank you,

Best regards, Lorenzo

jbscoggi commented 5 years ago

Hi @lkampoli, please read the documentation for reaction mechanism files here.