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Insights into the high-temperature oxidation of methylcyclohexane

文献类型：期刊论文

作者Ding, Junxia1; Liu, Yalan1,2; Li, Guangyue3
刊名FUEL
出版日期2019-04-01
卷号241页码:273-282
关键词Methylcyclohexane ReaxFF Oxidation Kinetic behaviors
ISSN号0016-2361
DOI10.1016/j.fuel.2018.12.022
通讯作者Ding, Junxia(jxding@dicp.ac.cn)
英文摘要Reactive 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.
WOS关键词REACTIVE MOLECULAR-DYNAMICS ; FORCE-FIELD ; THERMAL-DECOMPOSITION ; COMBUSTION CHEMISTRY ; PYROLYSIS ; CYCLOHEXANE ; ETHYLCYCLOHEXANE ; AUTOIGNITION ; SIMULATIONS ; SURROGATES
资助项目National Natural Science Foundation of china[21403221] ; National Natural Science Foundation of china[91441106]
WOS研究方向Energy & Fuels ; Engineering
语种英语
WOS记录号WOS:000458760500027
出版者ELSEVIER SCI LTD
资助机构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 ; National Natural Science Foundation of china
源URL[http://cas-ir.dicp.ac.cn/handle/321008/166042]  
专题大连化学物理研究所_中国科学院大连化学物理研究所
通讯作者Ding, Junxia
作者单位1.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
推荐引用方式
GB/T 7714		 Ding, Junxia,Liu, Yalan,Li, Guangyue. Insights into the high-temperature oxidation of methylcyclohexane[J]. FUEL,2019,241:273-282.
APA Ding, Junxia,Liu, Yalan,&Li, Guangyue.(2019).Insights into the high-temperature oxidation of methylcyclohexane.FUEL,241,273-282.
MLA Ding, Junxia,et al."Insights into the high-temperature oxidation of methylcyclohexane".FUEL 241(2019):273-282.

入库方式： OAI收割

来源：大连化学物理研究所

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