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Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD
Han, Song1,2; Li, Xiaoxia1,2; Zheng, Mo1; Guo, Li1,2
2018-06-15
发表期刊FUEL
ISSN0016-2361
卷号222页码:753-765
摘要This work attempts to investigate initial reactivity for pyrolysis of a rocket propellant fuel (RP-1) by reactive molecular dynamics simulations with ReaxFF force field. The initial reactivity differences between a 3-component surrogate model and a more complex 24-component model have been observed in a series of heat-up and isothermal pyrolysis simulations performed using the GPU-enabled code GMD-Reax. The RP-1 conversion in the 3-component surrogate is slower than that of the 24-component model. The maximal weight fraction difference for RP-1 consumption can be up to 21.2% in heat-up simulations and 22.3% in isothermal simulations. The reaction analysis facilitated by the code VARxMD further reveals the differences of pyrolysis intermediates, products, and reaction pathways between the two RP-1 models. Normal paraffin reactions are similar between the two RP-1 models owing to the similar fuel structures of normal alkanes. For branched paraffin reactions, the pyrolysis of the multi-branched fuel component of iso-cetane in the 3-component surrogate will produce 2-methylpropene, which is not a major pyrolysis product in the 24-component model mainly due to lack of quaternary carbon with methyl side chains in the branched paraffin components. Compared to the reactions of methylcyclohexane, the only cycloparaffin in the 3-component surrogate, more versatile ring opening reactions of cycloparaffins can occur in the 24-component model that will generate more dienes and cyclohexene from the double-ring fuel structures. This work suggests that the reactive molecular dynamics simulations of multicomponent model with rich chemical structures closer to real fuel components have the potential as an alternative approach for evaluating reactivity in fuel pyrolysis.
关键词Reaxff Md Rp-1 Surrogate Multi-component Model Pyrolysis Reaction Pathways Reactivity Evaluation
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1016/j.fuel.2018.02.112
收录类别SCI
语种英语
关键词[WOS]MOLECULAR-DYNAMICS SIMULATIONS ; FORCE-FIELD ; THERMOPHYSICAL PROPERTIES ; CRACKING FURNACES ; THERMAL-CRACKING ; STEAM CRACKING ; KINETIC-MODEL ; COMBUSTION ; OXIDATION ; MECHANISM
WOS研究方向Energy & Fuels ; Engineering
WOS类目Energy & Fuels ; Engineering, Chemical
项目资助者National Natural Science Foundation of China(91641102 ; China's State Key Laboratory of Multiphase Complex Systems(COM2015A004) ; 21373227 ; 91434105)
WOS记录号WOS:000429422800078
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/24190
专题多相复杂系统国家重点实验室
作者单位1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Multiphase Complex Syst, 1 Zhongguancun North Second St, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Han, Song,Li, Xiaoxia,Zheng, Mo,et al. Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD[J]. FUEL,2018,222:753-765.
APA Han, Song,Li, Xiaoxia,Zheng, Mo,&Guo, Li.(2018).Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD.FUEL,222,753-765.
MLA Han, Song,et al."Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD".FUEL 222(2018):753-765.
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