Molecular dynamics simulation of the partial oxidation of methane to produce acetylene

X Chen and DG Chen and LH Gan, CHEMICAL PHYSICS LETTERS, 771, 138559 (2021).

DOI: 10.1016/j.cplett.2021.138559

The partial oxidation of methane (POM) to produce C2H2 is studied using the reactive force field molecular dynamics method. The results show that POM include oxidation reactions to generate free radicals and release heat, and cracking and reforming reactions to form C2H2 and other species. C2H3 and C2HnO (n = 1,2,3) are the main precursors of C2H2. The yield of C2H2 is depended on the species produced during the heating period. The optimal process parameters are obtained. These results provide a reference for the optimization of process parameters.

Return to Publications page