Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature

doi:10.11949/j.issn.0438-1157.20160276

Abstract

Abstract:

Molecular dynamics (MD) simulation was performed to investigate the super cell of ANPyO and its cutting model along (4,0,-2) crystalline surface at different temperature (195, 245, 295, 345, 395 K) by COMPASS force field in NPT ensemble. The results show that, with the temperature increasing, the maximum bond length of the trigger bond (L_max) increases, the interaction energy between C and N of the trigger bond (E_C-N) decreases and so does the cohesive energy density (CED). These results agree well with the fact that the sensitivity of the explosive increase with the temperature increasing. L_max, E_C-N and CED can be used as theoretical criteria to predict the sensitivity of the explosive. The mechanical property of ANPyO at different temperature were obtained, which provides the change regularity of mechanical property with temperature increasing.

Key words: molecular dynamics, ANPyO, model, trigger bond, double atomic interaction energy, cohesive energy density, simulation, numerical analysis

摘要：

NPT系综下，用COMPASS力场对ANPyO超晶胞及沿其（4，0，-2）晶面切割的两种模型分别进行不同温度（195、245、295、345、395 K）下的分子动力学模拟。结果表明，随着温度的升高，ANPyO引发键最大键长递增，引发键双原子作用能和内聚能递减，这与炸药感度随温度升高而增大的事实相一致，一定条件下它们可作为炸药感度判定的理论依据。获得了5个温度下ANPyO和ANPyO（4，0，-2）的力学性能，从理论上揭示了其力学性能随温度递变的规律。

关键词: 分子动力学, ANPyO, 模型, 引发键, 双原子作用能, 内聚能密度, 模拟, 数值分析

CLC Number:

O642

ZHOU Xinlong, LIU Zuliang, ZHU Shunguan, CHEN Pengyu, CHENG Jian. Molecular dynamics simulation on sensitivity and mechanical properties of ANPyO crystal at different temperature[J]. CIESC Journal, 2017, 68(3): 841-847.

周心龙, 刘祖亮, 朱顺官, 陈鹏宇, 成健. ANPyO在不同温度下晶体感度和力学性能的分子动力学模拟[J]. 化工学报, 2017, 68(3): 841-847.

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