Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD

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	Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD
	Liu Xiao-Long 1,2; Li Xiao-Xia 1; Han Song 1,2; Qiao Xian-Jie 1; Zhong Bei-Jing 3; Guo Li 1
刊名	ACTA PHYSICO-CHIMICA SINICA
	2016-06-15
卷号	32 期号:6 页码:1424-1433
关键词	RP-3 Reaction mechanism ReaxFF MD Oxidation Molecular simulation
ISSN号	1000-6818
英文摘要	The high temperature oxidative mechanism of a new four-component RP-3 surrogate fuel model was investigated using the ReaxFF MD method. The evolution of the fuel molecules, oxygen, C2H4, and center dot CH3, and the underlying reactions, were obtained by systematic analysis of the simulation trajectories with the aid of VARxMD, a unique tool for ReaxFF MD reaction analysis developed by the authors' group. The simulated consumption of fuel and oxygen, as well as the amount of ethylene and methyl radicals, in RP-3 oxidation are of the same magnitude in the ReaxFF MD simulations as that predicted by CHEMKIN under the same temperature and initial pressure conditions. Based on the chemical structures of all the species and the full set of reactions obtained, the detailed mechanisms observed in the simulations broadly agree with the previous literature. The first reactions of the fuel molecules can be categorized into H-abstraction and internal scission, with the latter dominating under various temperature conditions. Observation and statistical analysis of the oxygen reactions reveal that small species of C-1-C-3 are involved in a relatively large proportion, which may allow the simplification of the reaction mechanism. A reaction network for RP-3 oxidation at high temperature is obtained through the analysis of the reaction mechanisms. This work demonstrates that the ReaxFF MD method, combined with the unique reaction analysis capability of VARxMD, provides useful insights into the mechanism of fuel combustion and should aid the construction of combustion mechanism libraries.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Physical
研究领域[WOS]	Chemistry
关键词[WOS]	MOLECULAR-DYNAMICS SIMULATIONS ; FORCE-FIELD ; SURROGATE FUEL ; COMBUSTION ; PYROLYSIS ; KINETICS ; MODEL
收录类别	SCI
语种	英语
WOS记录号	WOS:000378824300011
内容类型	期刊论文
源URL	[http://ir.ipe.ac.cn/handle/122111/21183]
专题	过程工程研究所_研究所（批量导入）
作者单位	1.Chinese Acad Sci, Inst Proc Engn, Beijing 100190, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Tsinghua Univ, Sch Aerosp Engn, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Liu Xiao-Long,Li Xiao-Xia,Han Song,et al. Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD[J]. ACTA PHYSICO-CHIMICA SINICA,2016,32(6):1424-1433.
APA	Liu Xiao-Long,Li Xiao-Xia,Han Song,Qiao Xian-Jie,Zhong Bei-Jing,&Guo Li.(2016).Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD.ACTA PHYSICO-CHIMICA SINICA,32(6),1424-1433.
MLA	Liu Xiao-Long,et al."Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD".ACTA PHYSICO-CHIMICA SINICA 32.6(2016):1424-1433.