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Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature
Ding, Jun-xia; He, Guo-zhong; Zhang, Liang
关键词N-heptane Pyrolysis Temperature Effect Reaxff
刊名CHINESE JOURNAL OF CHEMICAL PHYSICS
2013-06-01
DOI10.1063/1674-0068/26/03/329-336
26期:3页:329-336
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]REACTIVE FORCE-FIELD ; MOLECULAR-DYNAMICS SIMULATIONS ; JET-STIRRED REACTOR ; DENSITY-FUNCTIONAL THEORY ; CHEMICAL KINETIC-MODELS ; HIGH-PRESSURE OXIDATION ; MALLEE WOODY BIOMASS ; THERMAL-DECOMPOSITION ; REACTION-MECHANISM ; FREE-RADICALS
英文摘要n-Heptane is the most important straight chain paraffin in the fossil-fuel industry. In this work, pyrolysis behavior of n-heptane at high temperature is investigated by a series of ReaxFF based reactive molecular dynamics simulations. Temperature effects on the n-heptane pyrolysis and related products distributions have been detailedly analyzed. The simulation results indicate that the temperature effect is characterized in stages. High temperature can accelerate the decomposition of n-heptane, but the influence becomes small after it reaches a certain level. According to the different reaction behaviors, pyrolysis of n-heptane could be divided into three stages. The variation trends of the mass fraction evolution of ethylene (C2H4), C-3, and C-4 calculated from reactive molecular dynamics simulations are in good agreement with the previous experimental results. The apparent activation energy extracted from the first-order kinetic analysis is 53.96 kcal/mol and a pre-exponential factor is 55.34x10(13) s(-1), which is reasonably consistent with the experimental results.
语种英语
WOS记录号WOS:000321989300012
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137726
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Ding, Jun-xia,He, Guo-zhong,Zhang, Liang. Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2013,26(3):329-336.
APA Ding, Jun-xia,He, Guo-zhong,&Zhang, Liang.(2013).Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature.CHINESE JOURNAL OF CHEMICAL PHYSICS,26(3),329-336.
MLA Ding, Jun-xia,et al."Detailed Temperature-dependent Study of n-Heptane Pyrolysis at High Temperature".CHINESE JOURNAL OF CHEMICAL PHYSICS 26.3(2013):329-336.
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