Issue 88, 2021
From the journal:

Chemical Communications

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

Jiawei Bai,abc   Xingchen Liu, ORCID logo *ac   Tingyu Lei,ac   Botao Tengd  and  Xiaodong Wen ORCID logo *abe  

* Corresponding authors

a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences, Taiyuan 030001, China
E-mail: liuxingchen@sxicc.ac.cn, wxd@sxicc.ac.cn

b National Energy Center for Coal to Liquids, Synfuels China Co., Ltd, Beijing 101400, China

c University of Chinese Academy of Sciences, Beijing 100049, China

d College of Chemical Engineering and Materials Science, Tianjin University of Science and Technology, Tianjin 300457, P. R. China

e Beijing Advanced Innovation Center for Materials Genome Engineering, Beijing, P. R. China

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.

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

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Article information

DOI
https://doi.org/10.1039/D1CC04736A
Article type
Communication
Submitted
25 aug 2021
Accepted
13 okt 2021
First published
13 okt 2021

Chem. Commun., 2021,57, 11633-11636

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

J. Bai, X. Liu, T. Lei, B. Teng and X. Wen, Chem. Commun., 2021, 57, 11633 DOI: 10.1039/D1CC04736A

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