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

2 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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pyrolysis
toluene
molecular dynamics
microwaves
heating
simulation
chemical reactions
temperature

Cite this

Zhang, Yiming ; Li, Jia-Lin ; Wang, Xin Yang ; Wang, Jian Peng ; Shao, Wei ; Xiao, Shao Qiu ; Wang, Bing Zhong . / Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations. In: Molecular Physics. 2013 ; Vol. 112, No. 12. pp. 1724-1730.
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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.",
author = "Yiming Zhang and Jia-Lin Li and Wang, {Xin Yang} and Wang, {Jian Peng} and Wei Shao and Xiao, {Shao Qiu} and Wang, {Bing Zhong}",
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Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations. / Zhang, Yiming; Li, Jia-Lin; Wang, Xin Yang; Wang, Jian Peng; Shao, Wei; Xiao, Shao Qiu; Wang, Bing Zhong .

In: Molecular Physics, Vol. 112, No. 12, 25.11.2013, p. 1724-1730.

Research output: Contribution to journalJournal articleResearchpeer-review

TY - JOUR

T1 - Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations

AU - Zhang, Yiming

AU - Li, Jia-Lin

AU - Wang, Xin Yang

AU - Wang, Jian Peng

AU - Shao, Wei

AU - Xiao, Shao Qiu

AU - Wang, Bing Zhong

PY - 2013/11/25

Y1 - 2013/11/25

N2 - 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.

AB - 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.

U2 - 10.1080/00268976.2013.860245

DO - 10.1080/00268976.2013.860245

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JO - Molecular Physics

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