高压物理学报

β-HMX晶体单轴压缩及绝热压缩的分子动力学模拟

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石一丁 , 黄风雷

高压物理学报 | 2010,24(5): 326-332

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高压物理学报 | 2010 , 24 (5) : 326 -332

β-HMX晶体单轴压缩及绝热压缩的分子动力学模拟

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石一丁, 黄风雷

作者信息

北京理工大学爆炸科学与技术国家重点实验室，北京　100081

通讯作者:

黄风雷（1965—），男，教授，博士生导师，主要从事爆炸力学研究. E-mail：huangfl@bit.edu.cn

作者简介:

石一丁（1981—），男，博士研究生，主要从事含能材料高压物性研究. E-mail：shiyiding@bit.edu.cn

Molecular Dynamics Simulation of Uniaxial and Adiabatic Compression of β-HMX Crystal

Yi-Ding SHI, Feng-Lei HUANG

Affiliations

State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China

出版时间: 2010-10-15

文章导航

摘要

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采用COMPASS（Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies）力场，对β-HMX晶体的单轴压缩进行了分子动力学模拟，压缩方向分别垂直于β-HMX晶体的（100）、（010）和（001）晶面。模拟结果表明，垂直于不同晶面的单轴压缩得到的状态方程不同，显示出β-HMX晶体单轴压缩的各向异性。利用NpH系综对β-HMX晶体进行了绝热静水压缩模拟，得到的绝热静水压缩线处于等温静水压缩线的上方，与实验结果更加吻合。绝热压缩下，体系温度升高，各压力作用下体系温度的模拟结果与理论计算得到的冲击温度比较接近，说明COMPASS力场和NpH系综适用于模拟β-HMX晶体的绝热压缩。利用分子动力学方法模拟炸药的绝热压缩，可以预估炸药的冲击温度。

关键词

分子动力学 / β-HMX晶体 / 压缩各向异性 / 绝热压缩 / 冲击温度

Abstract

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The uniaxial compression of β-HMX crystals in three orientations of (100), (010) and (001) were calculated through molecular simulations using COMPASS (Condensed-Phase Optimized Molecular Potential for Atomistic Simulation Studies) force field. The isotherms of the three orientations are different, which indicates that the β-HMX has anisotropic compression property. The adiabatic hydrostatic compressions of β-HMX were also simulated in NpH ensemble. The adiabat is above the isotherms and in better agreement with the shock experiments. The temperatures of β-HMX were simulated by molecular dynamics and compared with the shock temperatures of β-HMX calculated with approximation theoretical method. Although there were some small deviations between the simulated and the calculated shock temperatures, the simulation of compression of β-HMX crystals in NpH ensemble is suitable for predicting the shock temperature of β-HMX explosive. COMPASS force field is applicable to describe the adiabatic compression of β-HMX. The simulation of adiabatic compression of explosive using molecular dynamics can predict the shock temperature of explosive.

Key words

molecular dynamics / β-HMX crystal / anisotropic compression / adiabatic compression / shock temperature

引用本文

石一丁, 黄风雷. β-HMX晶体单轴压缩及绝热压缩的分子动力学模拟. 高压物理学报, 2010 , 24 (5) : 326 -332 .

Yi-Ding SHI, Feng-Lei HUANG. Molecular Dynamics Simulation of Uniaxial and Adiabatic Compression of β-HMX Crystal[J]. Chinese Journal of High Pressure Physics, 2010 , 24 (5) : 326 -332 .

基金

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国家自然科学基金重点项目(10832003)

参考文献

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参考文献引证文献

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2010年第24卷第5期

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接收时间：2009-06-01
首发时间：2026-11-02
出版时间：2010-10-15

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收稿日期：2009-06-01
修回日期：2009-09-02

基金

国家自然科学基金重点项目(10832003)

作者信息

北京理工大学爆炸科学与技术国家重点实验室，北京　100081

通讯作者:

黄风雷（1965—），男，教授，博士生导师，主要从事爆炸力学研究. E-mail：huangfl@bit.edu.cn

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2种不同金属材料的力学参数

科 Family	属数 Number of genus	种数 Number of species	占总种数比例 Percentage of total species (%)	属 Genus	种数 Number of species	占总种数比例 Percentage of total species (%)
鹅膏菌科Amanitaceae	2	11	5.26	鹅膏菌属 Amanita	10	4.78
小菇科 Mycenaceae	2	12	5.74	丝盖伞属 Inocybe	5	2.39
多孔菌科 Polyporaceae	8	14	6.70	蜡蘑属 Laccaria	5	2.39
红菇科 Russulaceae	3	23	11.00	小皮伞属 Marasmius	6	2.87
				小菇属 Mycena	11	5.26
				光柄菇属 Pluteus	5	2.39
				红菇属 Russula	17	8.13
				栓菌属 Trametes	5	2.39

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