Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations

Yiming Zhang, Jia-Lin Li, Xin Yang Wang, Jian Peng Wang, Wei Shao, Shao Qiu Xiao, Bing Zhong Wang

Research output: Contribution to journalJournal articleResearchpeer-review

11 Citations (Scopus)

Abstract

ReaxFF molecular dynamics (MD) simulations are performed to study high-temperature pyrolysis of toluene under microwave heating. It is observed that the temperature of the reaction system under microwave heating has a rapidly rising stage, which is similar to the phenomenon of thermal runaway often appeared in reactions under microwave heating. Simulations indicate that the consumption rate of toluene and generating rates of H2 and CH4 obtained under microwave heating are always lower than those obtained under conventional heating at the early stage. Analyses of the pyrolysis of toluene show that ReaxFF MD simulations can provide an efficient way to study chemical reactions under microwave heating.
Original languageEnglish
JournalMolecular Physics
Volume112
Issue number12
Pages (from-to)1724-1730
Number of pages7
ISSN0026-8976
DOIs
Publication statusPublished - 25 Nov 2013
Externally publishedYes

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