DICP OpenIR
Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane
Liu, Yalan1,2; Ding, Junxia1; Han, Ke-Li1
KeywordMethylcyclohexane Pyrolysis Intermediate Reactions Kinetic Behavior
Source PublicationFUEL
2018-04-01
ISSN0016-2361
DOI10.1016/j.fuel.2017.12.055
Volume217Pages:185-192
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
WOS SubjectEnergy & Fuels ; Engineering, Chemical
WOS Research AreaEnergy & Fuels ; Engineering
WOS KeywordREACTIVE FORCE-FIELD ; THERMAL-DECOMPOSITION ; REAXFF ; COMBUSTION ; OXIDATION ; KINETICS ; MECHANISM ; PATHWAYS ; PRESSURE ; METHANE
AbstractTo better understand the initiation and intermediate reaction mechanisms associated with the high-temperature pyrolysis of methylcyclohexane (MCH), the dissociation of MCH is investigated using reactive molecular dynamics (RMD) and density functional theory (DFT) calculations. It is observed that the pyrolysis of MCH is initiated by four types of reaction channels. The initiation of the decomposition is mainly through the C-C bond homolysis of the six-membered ring, leading to ring opening and the formation of C7H14 diradicals. Subsequently, the biradicals undergo successive decomposition by the beta-scission of the C-C bonds to form ethylene. Furthermore, to provide a detailed description of the pyrolysis behavior of MCH, the distributions of key products, intermediate reactions and corresponding kinetic behavior are systematically analyzed at the atomic level. The apparent activation energy extracted from the RMD simulations is 263.60 kJ/mol at temperatures from 2300 K to 3100 K, which is reasonably consistent with the experimental results.
Language英语
WOS IDWOS:000427818900021
PublisherELSEVIER SCI LTD
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/168879
Collection中国科学院大连化学物理研究所
Corresponding AuthorHan, Ke-Li
Affiliation1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yalan,Ding, Junxia,Han, Ke-Li. Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane[J]. FUEL,2018,217:185-192.
APA Liu, Yalan,Ding, Junxia,&Han, Ke-Li.(2018).Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane.FUEL,217,185-192.
MLA Liu, Yalan,et al."Molecular dynamics simulation of the high-temperature pyrolysis of methylcyclohexane".FUEL 217(2018):185-192.
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