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Initial Reaction Mechanism of RP-3 High Temperature Oxidation Simulated with ReaxFF MD
Liu Xiao-Long1,2; Li Xiao-Xia1; Han Song1,2; Qiao Xian-Jie1; Zhong Bei-Jing3; Guo Li1
2016-06-15
发表期刊ACTA PHYSICO-CHIMICA SINICA
ISSN1000-6818
卷号32期号:6页码:1424-1433
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.
关键词Rp-3 Reaction Mechanism Reaxff Md Oxidation Molecular Simulation
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.3866/PKU.WHXB201603233
收录类别SCI
语种英语
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; FORCE-FIELD ; SURROGATE FUEL ; COMBUSTION ; PYROLYSIS ; KINETICS ; MODEL
WOS研究方向Chemistry
WOS类目Chemistry, Physical
项目资助者National Natural Science Foundation of China(21373227 ; China's State Key Laboratory of Multiphase Complex Systems(MPCS-2012-A-05 ; 91434105) ; COM2015A004)
WOS记录号WOS:000378824300011
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/21183
专题研究所(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
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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.
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