DICP OpenIR
Kinetics of reaction RH + O-2 = R + HO2 (RH = normal C1-C14 alkanes): A DFT investigation
Xu, Wei; Fan, Hongjun
Corresponding AuthorFan, Hongjun(fanhj@dicp.ac.cn)
KeywordFuel combustion Long alkane Kinetics First-principle
Source PublicationFUEL
2018-12-15
ISSN0016-2361
DOI10.1016/j.fuel.2018.07.153
Volume234Pages:1165-1172
Funding ProjectNational Natural Science Foundation of China[21673224] ; National Key Research and Development Program of China[2016YFB0600301] ; DICP[DICP DMTO201404] ; Strategic pilot science and technology project of the Chinese Academy of Sciences[XDB17000000]
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences
WOS SubjectEnergy & Fuels ; Engineering, Chemical
WOS Research AreaEnergy & Fuels ; Engineering
WOS KeywordTRANSITION-STATE THEORY ; LOW-TEMPERATURE OXIDATION ; N-DECANE ; TORSIONAL ANHARMONICITY ; JET FUEL ; HYDROGEN ABSTRACTION ; COMBUSTION ; PYROLYSIS ; MECHANISM ; THERMOCHEMISTRY
AbstractAlkane dehydrogenation by O-2 molecule is a one of the key elementary reactions for combustion, while the reliable reaction rates are very limited. Here UM06-2X/ccpv-dz calculations are carried out on reaction RH + O-2 = R + HO2 (RH = normal C1-C14(1) alkanes), the rate constants of these reactions at 500-2000 K are then simulated with canonical variational transition state theory and compared with those from experiments and kinetic models. The parameters of Arrhenius equation were fitted using the calculated rate constants and reaction barriers. For primary H, we found that the barrier decreases from C1 to C5, and then does not change obviously from C5 to C14. The barriers of the secondary H are smaller, and are all similar from C3 to C14. Consequently, the rate constants of the primary H of C5-C14 are slightly larger than C1-C4 at low temperature, and the secondary H have larger rate constants than the primary H. The barrier is not always the only decisive factor to judge the trends of the rate constants. We found that the pre-exponential factor for secondary H increases dramatically from C10 to C14, resulting a higher rate constants than other smaller alkanes. We also found that the pre-exponential factor is highly dependent on temperature, therefore the rate constant is better fitted by Arrhenius equations with T-n term. We believe these studies could provide valuable information for increasing the reliability of the current combustion model of alkanes, as well as constructing new combustion model for long alkanes.
Language英语
Funding OrganizationNational Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; National Natural Science Foundation of China ; National Natural Science Foundation of China ; National Key Research and Development Program of China ; National Key Research and Development Program of China ; DICP ; DICP ; Strategic pilot science and technology project of the Chinese Academy of Sciences ; Strategic pilot science and technology project of the Chinese Academy of Sciences
WOS IDWOS:000445253100117
PublisherELSEVIER SCI LTD
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/167013
Collection中国科学院大连化学物理研究所
Corresponding AuthorFan, Hongjun
AffiliationChinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Liaoning, Peoples R China
Recommended Citation
GB/T 7714
Xu, Wei,Fan, Hongjun. Kinetics of reaction RH + O-2 = R + HO2 (RH = normal C1-C14 alkanes): A DFT investigation[J]. FUEL,2018,234:1165-1172.
APA Xu, Wei,&Fan, Hongjun.(2018).Kinetics of reaction RH + O-2 = R + HO2 (RH = normal C1-C14 alkanes): A DFT investigation.FUEL,234,1165-1172.
MLA Xu, Wei,et al."Kinetics of reaction RH + O-2 = R + HO2 (RH = normal C1-C14 alkanes): A DFT investigation".FUEL 234(2018):1165-1172.
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