CAS OpenIR  > 多相复杂系统国家重点实验室
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
Source PublicationFUEL
ISSN0016-2361
Volume222Pages:753-765
Abstract

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.

KeywordReaxff Md Rp-1 Surrogate Multi-component Model Pyrolysis Reaction Pathways Reactivity Evaluation
SubtypeArticle
WOS HeadingsScience & Technology ; Technology
DOI10.1016/j.fuel.2018.02.112
Indexed BySCI
Language英语
WOS KeywordMolecular-dynamics Simulations ; Force-field ; Thermophysical Properties ; Cracking Furnaces ; Thermal-cracking ; Steam Cracking ; Kinetic-model ; Combustion ; Oxidation ; Mechanism
WOS Research AreaEnergy & Fuels ; Engineering
WOS SubjectEnergy & Fuels ; Engineering, Chemical
Funding OrganizationNational Natural Science Foundation of China(91641102 ; China's State Key Laboratory of Multiphase Complex Systems(COM2015A004) ; 21373227 ; 91434105)
WOS IDWOS:000429422800078
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.ipe.ac.cn/handle/122111/24190
Collection多相复杂系统国家重点实验室
Affiliation1.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
Recommended Citation
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.
Files in This Item:
File Name/Size DocType Version Access License
Initial reactivity d(2029KB)期刊论文出版稿限制开放CC BY-NC-SAApplication Full Text
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Han, Song]'s Articles
[Li, Xiaoxia]'s Articles
[Zheng, Mo]'s Articles
Baidu academic
Similar articles in Baidu academic
[Han, Song]'s Articles
[Li, Xiaoxia]'s Articles
[Zheng, Mo]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Han, Song]'s Articles
[Li, Xiaoxia]'s Articles
[Zheng, Mo]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.