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

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 an...

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Bibliographic Details
Published in:Chinese physics B 2015-11, Vol.24 (11), p.563-568
Main Author: 郭峰 张红 胡海泉 程新路 张利燕
Format: Article
Language:English
Subjects:
Bonding
Decomposition reactions
Dynamical systems
Hugoniot curves
Hugoniot曲线
Molecular dynamics
Nitromethane
Pathways
Simulation
分子动力学方法
分解
反应状态
应力场
曲线计算
混合物
硝基甲烷
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Summary: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.
ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/24/11/118201