中国物理B ›› 2015, Vol. 24 ›› Issue (11): 118201-118201.doi: 10.1088/1674-1056/24/11/118201

• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇    下一篇

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

郭峰a b, 张红d, 胡海泉a b, 程新路c, 张利燕e   

  1. a School of Physical Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
    b Shandong Provincial Key Laboratory of Optical Communication Science and Technology, Liaocheng 252000, China;
    c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
    d School of Physical Science & Technology, Sichuan University, Chengdu 610065, China;
    e School of Computer Science, Liaocheng University, Liaocheng 252000, China
  • 收稿日期:2015-03-21 修回日期:2015-07-11 出版日期:2015-11-05 发布日期:2015-11-05
  • 通讯作者: Hu Hai-Quan, Cheng Xin-Lu E-mail:gfeng.alan@gmail.com;chengxl@scu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 11374217) and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014BQ008).

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

Guo Feng (郭峰)a b, Zhang Hong (张红)d, Hu Hai-Quan (胡海泉)a b, Cheng Xin-Lu (程新路)c, Zhang Li-Yan (张利燕)e   

  1. a School of Physical Science and Information Technology, Liaocheng University, Liaocheng 252000, China;
    b Shandong Provincial Key Laboratory of Optical Communication Science and Technology, Liaocheng 252000, China;
    c Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;
    d School of Physical Science & Technology, Sichuan University, Chengdu 610065, China;
    e School of Computer Science, Liaocheng University, Liaocheng 252000, China
  • Received:2015-03-21 Revised:2015-07-11 Online:2015-11-05 Published:2015-11-05
  • Contact: Hu Hai-Quan, Cheng Xin-Lu E-mail:gfeng.alan@gmail.com;chengxl@scu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 11374217) and the Shandong Provincial Natural Science Foundation, China (Grant No. ZR2014BQ008).

摘要: 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.

关键词: Hugoniot state, nitromethane, molecular dynamics, reactive force field

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.

Key words: Hugoniot state, nitromethane, molecular dynamics, reactive force field

中图分类号:  (Computational modeling; simulation)

  • 82.20.Wt
82.30.-b (Specific chemical reactions; reaction mechanisms) 64.30.-t (Equations of state of specific substances)