Theoretical investigation into the influence of molar ratio on binding energy, mechanical property and detonation performance of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosive

被引:17
作者
Han, Gang [1 ,2 ]
Gou, Rui-jun [1 ]
Ren, Fu-de [1 ]
Zhang, Shu-hai [1 ]
Wu, Chun-lei [1 ]
Zhu, Shuang-fei [1 ]
机构
[1] North Univ China, Sch Chem & Environm Engn, Taiyuan 030051, Shanxi, Peoples R China
[2] Natl Key Lab Appl Phys & Chem, Xian 710061, Shaanxi, Peoples R China
关键词
Co-crystal; Molecular ratios; MDNI; Molecular dynamics simulation; Density functional theory; MOLECULAR-DYNAMICS SIMULATION; DISSOCIATION-ENERGIES; CRYSTAL-STRUCTURE; FORCE-FIELD; INSIGHT; COMPASS; PARAMETERIZATION; VALIDATION; BONDS;
D O I
10.1016/j.comptc.2017.03.044
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Molecular dynamics (MD) method was performed to study the effects of molar ratios on the structures and properties of 1,3,5,7-tetranitro-1,3,5,7-tetrazacyclo octane (HMX)/1-methyl-4,5-dinitroimidazole (MDNI) cocrystal explosives. The N-NO2 trigger bond and surface electrostatic potentials were studied by the B3LYP method. Detonation properties of 1:1 HMX/MDNI cocrystal were calculated. The results show HMX/MDNI prefers cocrystalizing at the molar ratio of 1:1, at which the binding energy of extended model is the largest and the elastic modulus is the smallest among all the molar ratios (including pure HMX). Meanwhile, the poisson's ratio and K/G values of all the extended models are larger than those of HMX. C-12-C-44 of all the extended models, especially the 1:1 model, are larger than pure HMX, indicating the comprehensive mechanical properties may present at 1:1. Radial distribution function shows stronger non-bonded interaction may appear at 1:1 or 4:3. The structure and N-NO2 bond analyses indicate that the sensitivity change of HMX/MDNI cocrystal explosive derives from not only the formation of hydrogen bonds, but also the reinforcement of N-NO2 bonds. The detonation performances of HMX/MDNI suggest that the HMX/MDNI cocrystal possesses high power and low sensitivity. (C) 2017 Elsevier B.V. All rights reserved.
引用
收藏
页码:27 / 35
页数:9
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