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

作　　者：郭峰 张红 胡海泉 程新路 张利燕 

机构地区：[1]School of Physical Science and Information Technology, Liaocheng University [2]Shandong Provincial Key Laboratory of Optical Communication Science and Technology [3]School of Physical Science & Technology, Sichuan University [4]Institute of Atomic and Molecular Physics, Sichuan University [5]School of Computer Science, Liaocheng University

出　　处：《Chinese Physics B》2015年第11期563-568,共6页中国物理B（英文版）

基　　金：supported by the National Natural Science Foundation of China(Grant No.11374217);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.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 

分 类 号：TQ560.1[化学工程—炸药化工]