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

You do not have JavaScript enabled. Please enable JavaScript to access the full features of the site or access our non-JavaScript page.

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

Download options Please wait...

Supplementary files

Supplementary information PDF (697K)

Article information

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

Download Citation

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

Permissions

Request permissions

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Social activity

Fetching data from CrossRef.
This may take some time to load.

Chemical Communications

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

Abstract

Supplementary files

Article information

Download Citation

Permissions

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

Social activity

Search articles by author

Spotlight

Advertisements