中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
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
DOI10.1016/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

浏览0
下载0
收藏0
其他版本

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。