Closed lkampoli closed 5 years ago
Hello, I would like to ask some explanation on how the mechanism file should be written and how is interpreted.
<M>N2:0.2333, NO:0.2333, O2:0.2333</M>
Moreover, what is wrong if I write the following file?
Apart from the illegibility, I get the message that several reactions are the same.
But how can I write a reaction with different partners and different constants (A,n,T) one by one without using the general partner M?
Finally, if I want to input Ea (J) instead of T, what should I do?
<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
Hi @lkampoli, please read the documentation for reaction mechanism files here.
Hello, I would like to ask some explanation on how the mechanism file should be written and how is interpreted.
<M>N2:0.2333, NO:0.2333, O2:0.2333</M>
mean?Moreover, what is wrong if I write the following file?
Apart from the illegibility, I get the message that several reactions are the same.
But how can I write a reaction with different partners and different constants (A,n,T) one by one without using the general partner M?
Finally, if I want to input Ea (J) instead of T, what should I do?
Thank you,
Best regards, Lorenzo