In this study, the reduced chemical reaction mechanism of ethylene based on the LLNL N-Butane mechanism was gained, which included 23 species and 55
elementary reaction steps.
Finite-rate chemistry computations, on the other hand, require reaction rate constants for each
elementary reaction in the mechanism.
Combining this kind of molecular structure with the
elementary reaction operator designed in TMSCRO has a better capability of intensification and diversification than DMSCRO.
The second major reason is that solid state reaction is generally not an
elementary reaction, in which the reaction model varies with temperature, and the reaction might involve several steps with different activation energies.
The reaction rate laws derived from the
elementary reaction steps in Scheme 1 a and b, respectively, are shown as follows (14):
In particular, the Arrhenius pre-expo-nential for this
elementary reaction differs slightly from that published in an our previous work [6] due to the modification introduced in its evaluation, as illustrated in the Computational Details section.
The kinetic equations of each
elementary reaction can be written as: