Issue 88, 2021

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

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

Supplementary files

Article information

Article type
Communication
Submitted
25 Ago 2021
Accepted
13 Okt 2021
First published
13 Okt 2021

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

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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