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

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

Jiawei Bai,^abc Xingchen Liu,

*^ac Tingyu Lei,^ac Botao Teng^d and Xiaodong Wen

*^abe

Author affiliations

* 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.

This article is part of the themed collections: 10th Anniversary of the Youth Innovation Promotion Association of the Chinese Academy of Science and 2021 Emerging Investigators

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Article information

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

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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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Chemical Communications

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

Abstract

Supplementary files

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

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