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Insights into the high-temperature oxidation of methylcyclohexane
Liu, Yalan1,2; Li, Guangyue3; Ding, Junxia1
Corresponding AuthorDing, Junxia(jxding@dicp.ac.cn)
KeywordMethylcyclohexane ReaxFF Oxidation Kinetic behaviors
Source PublicationFUEL
2019-04-01
ISSN0016-2361
DOI10.1016/j.fuel.2018.12.022
Volume241Pages:273-282
Funding ProjectNational Natural Science Foundation of china[21403221] ; National Natural Science Foundation of china[91441106]
Funding OrganizationNational Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china
WOS SubjectEnergy & Fuels ; Engineering, Chemical
WOS Research AreaEnergy & Fuels ; Engineering
WOS KeywordREACTIVE MOLECULAR-DYNAMICS ; FORCE-FIELD ; THERMAL-DECOMPOSITION ; COMBUSTION CHEMISTRY ; PYROLYSIS ; CYCLOHEXANE ; ETHYLCYCLOHEXANE ; AUTOIGNITION ; SIMULATIONS ; SURROGATES
AbstractReactive molecular dynamics simulations were performed under different conditions in order to investigate indetail the chemical events associated with high-temperature oxidation of methylcyclohexane (MCH). The corresponding kinetic behaviors of the major intermediates and products were systematically analyzed at the atomistic level. Thus the overall reaction scheme of MCH oxidation was established from the initial step to the final products. It was observed that the oxidation of MCH was mainly initiated by two kinds of reactions, including unimolecular decomposition and H abstraction, with the former being more important. In agreement with the available experimental results, C2H4, CH2O, CO, CO2 and H2O were found to be the major products during the oxidation process. The results revealed that center dot CH3O2, center dot CH3O and center dot C3H5O radicals were the precursors for CH2O production, which was the key intermediate to generate CO. Additionally, center dot C2H3O also had closed relationship with the formation of CO. For a better description of the combustion behavior, small oxides related to intermolecular reactions should be considered in the oxidation of MCH mechanisms. The temperature and density had a positive effect on the oxidation of MCH; it was also found that an increase of the equivalence ratio had a negligible effect on the MCH oxidation.
Language英语
Funding OrganizationNational Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china ; National Natural Science Foundation of china
WOS IDWOS:000458760500027
PublisherELSEVIER SCI LTD
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/166043
Collection中国科学院大连化学物理研究所
Corresponding AuthorDing, Junxia
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
3.North China Univ Sci & Technol, Coll Chem Engn, Tangshan 063021, Peoples R China
Recommended Citation
GB/T 7714
Liu, Yalan,Li, Guangyue,Ding, Junxia. Insights into the high-temperature oxidation of methylcyclohexane[J]. FUEL,2019,241:273-282.
APA Liu, Yalan,Li, Guangyue,&Ding, Junxia.(2019).Insights into the high-temperature oxidation of methylcyclohexane.FUEL,241,273-282.
MLA Liu, Yalan,et al."Insights into the high-temperature oxidation of methylcyclohexane".FUEL 241(2019):273-282.
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