Interaction Between Produced Radicals During Ethylene Combustion and Nitrogen Molecules Based on Reaxff Molecular Dynamics Simulation

JX Liu and J Min and HJ Xu and HS Ren and NX Tan, CHEMICAL JOURNAL OF CHINESE UNIVERSITIES-CHINESE, 43, 20210834 (2022).

The combustion of C2H4 in air and the interaction between produced radicals during combustion and nitrogen molecules were studied using reactive force field molecule dynamics(ReaxFF-MD)method under fuel-rich condition at 3200 K. The key information,including the reaction path of ethylene combustion,the reactions of produced radicals during combustion with N2,and formation paths of NO,were obtained by combining reaction networks extracted by ReacNetGenerator program with the related reactions obtained though the code developed by our group. The results showed that the combustion path of ethylene is consistent with that obtained by previous kinetic simulation using those reaction mechanisms of ethylene combustion,indicating that the ReaxFF-MD method is effective and reliable to simulate the high temperature combustion of ethylene. For fuel-rich flame of ethylene,it has been suggested that the CH,C2H,C2,and C2O radicals could become important in prompt NO. The reactions of these radicals with N2 and formation paths of NO can provide important clues for the construction of reaction mechanism of nitrogen oxide emission during the combustion of ethylene and larger hydrocarbons.

Return to Publications page