Hugoniot curve calculation of nitromethane decomposition mixtures: A reactive force field molecular dynamics approach

doi:10.1088/1674-1056/24/11/118201

Abstract We investigate the Hugoniot curve, shock-particle velocity relations, and Chapman-Jouguet conditions of the hot dense system through molecular dynamics (MD) simulations. The detailed pathways from crystal nitromethane to reacted state by shock compression are simulated. The phase transition of N₂ and CO mixture is found at about 10 GPa, and the main reason is that the dissociation of the C-O bond and the formation of C-C bond start at 10.0-11.0 GPa. The unreacted state simulations of nitromethane are consistent with shock Hugoniot data. The complete pathway from unreacted to reacted state is discussed. Through chemical species analysis, we find that the C-N bond breaking is the main event of the shock-induced nitromethane decomposition.

Keywords: Hugoniot state nitromethane molecular dynamics reactive force field

Received: 21 March 2015
Revised: 11 July 2015
Accepted manuscript online:

PACS:	82.20.Wt	(Computational modeling; simulation)
	82.30.-b	(Specific chemical reactions; reaction mechanisms)
	64.30.-t	(Equations of state of specific substances)

Fund: Project supported by the National Natural Science Foundation of China (Grant No. 11374217) and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014BQ008).

Corresponding Authors: Hu Hai-Quan, Cheng Xin-Lu
E-mail: gfeng.alan@gmail.com;chengxl@scu.edu.cn

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Guo Feng (郭峰), Zhang Hong (张红), Hu Hai-Quan (胡海泉), Cheng Xin-Lu (程新路), Zhang Li-Yan (张利燕) Hugoniot curve calculation of nitromethane decomposition mixtures: A reactive force field molecular dynamics approach 2015 Chin. Phys. B 24 118201

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Hugoniot curve calculation of nitromethane decomposition mixtures: A reactive force field molecular dynamics approach

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