Jiawei Bai, Xingchen Liu, Tingyu Lei, Botao Teng and Xiaodong Wen
Chem. Commun., 2021,57, 11633-11636
DOI:
10.1039/D1CC04736A,
Communication
We explored the mechanism of ethylene combustion by combining a density functional tight-binding based nanoreactor molecular dynamic method (DFTB-NMD) and a hidden Markov model (HMM) based reaction network generator approach. The results demonstrate that the DFTB-NMD is a promising method to predict the mechanism of complicated combustion reactions.
