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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

2 Citationer (Scopus)

Resumé

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.
OriginalsprogEngelsk
TidsskriftMolecular Physics
Vol/bind112
Udgave nummer12
Sider (fra-til)1724-1730
Antal sider7
ISSN0026-8976
DOI
StatusUdgivet - 25 nov. 2013
Udgivet eksterntJa

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pyrolysis
toluene
molecular dynamics
microwaves
heating
simulation
chemical reactions
temperature

Citer dette

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. I: Molecular Physics. 2013 ; Bind 112, Nr. 12. s. 1724-1730.
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title = "Research on pyrolysis of toluene under microwave heating by using ReaxFF molecular dynamics simulations",
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}",
year = "2013",
month = "11",
day = "25",
doi = "10.1080/00268976.2013.860245",
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volume = "112",
pages = "1724--1730",
journal = "Molecular Physics",
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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 .

I: Molecular Physics, Bind 112, Nr. 12, 25.11.2013, s. 1724-1730.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer 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

M3 - Journal article

VL - 112

SP - 1724

EP - 1730

JO - Molecular Physics

JF - Molecular Physics

SN - 0026-8976

IS - 12

ER -