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Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations
Han, Song1,2; Li, Xiaoxia1,2; Nie, Fengguang1; Zheng, Mo1; Liu, Xiaolong1,2; Guo, Li1,2
2017-08-01
发表期刊ENERGY & FUELS
ISSN0887-0624
卷号31期号:8页码:8434-8444
摘要This work presents long time ReaxFF MD simulations of fuel-rich combustion for up to 10 ns to explore the initial mechanism of soot nanoparticle formation. A 24-component rocket propellant 1 (RP-1) model based on the major components of RP-1 fuel was employed. Simulations were performed by GPU-accelerated code GMD-Reax, and reactions therein were revealed with the aid of VARxMD. Simulated evolution of physical and chemical properties of the largest molecule exhibits the overall structural transitions of three stages for incipient ring formation, nucleation, and graphitization from fuel molecules to the formation of a single soot nanoparticle. The incipient ring formation takes place in stage 1 by large ring generation from activated aliphatic polyyne-like chains, ring number increase from internal bridging between carbon atoms of large rings, and consequent formation of PAH-like molecules with aliphatic side chains. Nucleation of a nanoparticle in stage 2 is the result of coalescence of PAH-like molecules, accompanied by ring closure reactions that occurred at side chains of the PAH-like molecules, and following formation of internal bridged bonds. Graphitization of the nanoparticle in stage 3 is dominated by the transformation from C5/C7 rings to C6 rings with C3 rings as intermediates. This work demonstrates that ReaxFF MD simulation might be a promising approach for qualitatively characterizing morphological evolution and the underlying chemical complexity of soot formation using multicomponent fuel models.
文章类型Article
WOS标题词Science & Technology ; Technology
DOI10.1021/acs.energyfuels.7b01194
收录类别SCI
语种英语
关键词[WOS]REACTIVE FORCE-FIELD ; POLYCYCLIC AROMATIC-HYDROCARBONS ; PREMIXED FLAMES ; REACTION-MECHANISM ; ALIPHATIC CHAINS ; DIFFUSION FLAMES ; ETHYLENE FLAMES ; NASCENT SOOT ; COMBUSTION ; OXIDATION
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:000408178100075
引用统计
文献类型期刊论文
条目标识符http://ir.ipe.ac.cn/handle/122111/23206
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, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Han, Song,Li, Xiaoxia,Nie, Fengguang,et al. Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations[J]. ENERGY & FUELS,2017,31(8):8434-8444.
APA Han, Song,Li, Xiaoxia,Nie, Fengguang,Zheng, Mo,Liu, Xiaolong,&Guo, Li.(2017).Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations.ENERGY & FUELS,31(8),8434-8444.
MLA Han, Song,et al."Revealing the Initial Chemistry of Soot Nanoparticle Formation by ReaxFF Molecular Dynamics Simulations".ENERGY & FUELS 31.8(2017):8434-8444.
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