Initial reactivity differences between a 3-component surrogate model and a 24-component model for RP-1 fuel pyrolysis evaluated by ReaxFF MD
文献类型:期刊论文
作者 | Han, Song1,2; Li, Xiaoxia1,2; Zheng, Mo1; Guo, Li1,2 |
刊名 | FUEL |
出版日期 | 2018-06-15 |
卷号 | 222页码:753-765 |
ISSN号 | 0016-2361 |
关键词 | Reaxff Md Rp-1 Surrogate Multi-component Model Pyrolysis Reaction Pathways Reactivity Evaluation |
DOI | 10.1016/j.fuel.2018.02.112 |
文献子类 | Article |
英文摘要 | 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. |
WOS关键词 | 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 |
语种 | 英语 |
WOS记录号 | WOS:000429422800078 |
资助机构 | National Natural Science Foundation of China(91641102 ; China's State Key Laboratory of Multiphase Complex Systems(COM2015A004) ; 21373227 ; 91434105) |
源URL | [http://ir.ipe.ac.cn/handle/122111/24190] |
专题 | 过程工程研究所_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 |
推荐引用方式 GB/T 7714 | 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. |
入库方式: OAI收割
来源:过程工程研究所
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