A combined DFTB nanoreactor and reaction network generator approach for the mechanism of hydrocarbon combustion

Jiawei Bai; Xingchen Liu; Tingyu Lei; Botao Teng; Xiaodong Wen

doi:10.1039/d1cc04736a

A combined DFTB nanoreactor and reaction network generator approach for the mechanism of hydrocarbon combustion

Chem Commun (Camb). 2021 Nov 4;57(88):11633-11636. doi: 10.1039/d1cc04736a.

Authors

Jiawei Bai^{1

2

3}, Xingchen Liu^{1

3}, Tingyu Lei^{1

3}, Botao Teng⁴, Xiaodong Wen^{1

2

5}

Affiliations

¹ State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China. [email protected].
² National Energy Center for Coal to Liquids, Synfuels China Co., Ltd, Beijing 101400, China.
³ University of Chinese Academy of Sciences, Beijing 100049, China.
⁴ College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, P. R. China.
⁵ Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing, P. R. China.

PMID: 34697614
DOI: 10.1039/d1cc04736a

Abstract

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.