不同温度下HMX和RDX晶体的感度判别和力学性能预估分子动力学比较研究

doi:10.7503/cjcu20130568

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (11): 2558.doi: 10.7503/cjcu20130568

不同温度下HMX和RDX晶体的感度判别和力学性能预估分子动力学比较研究

刘冬梅¹, 赵丽¹, 肖继军¹, 陈军², 姬广富², 朱伟³, 赵锋², 吴强², 肖鹤鸣¹

1. 南京理工大学化工学院, 分子与材料计算研究所, 南京 210094;
2. 中国工程物理研究院冲击波物理与爆轰物理国防技术重点实验室, 绵阳 621900;
3. 嘉兴学院生物与化学工程学院, 嘉兴 314001

收稿日期:2013-06-18 出版日期:2013-11-10 发布日期:2013-08-21
作者简介:肖继军,男,博士,教授,博士生导师,主要从事理论和计算化学在高分子材料中的应用研究,E-mail:xiao_jijun@mail.njust.edu.cn;肖鹤鸣,男,教授,博士生导师,主要从事量子化学、分子动力学及其对含能材料结构、性能和设计的应用基础研究,E-mail:xiao@mail.njust.edu.cn
基金资助:
国家自然科学基金委员会与中国工程物理研究院联合基金(批准号:U1230120)和国防基础科研计划(批准号:B1520110002)资助.

Sensitivity Criterion and Mechanical Properties Prediction of HMX and RDX Crystals at Different Temperatures Comparative Study with Molecular Dymamics Simulation

LIU Dong-Mei¹, ZHAO Li¹, XIAO Ji-Jun¹, CHEN Jun², JI Guang-Fu², ZHU Wei³, ZHAO Feng², WU Qiang², XIAO He-Min¹

1. Molecule and Material Computation Institute, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
2. National Key Laboratory of Shock Wave and Detonation Physics, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China;
3. College of Biological, Chemical Sciences and Engineering, Jiaxing University, Jiaxing 314001, China

Received:2013-06-18 Online:2013-11-10 Published:2013-08-21

摘要/Abstract

摘要：

为探讨和比较炸药黑索金(RDX)和奥克托今(HMX)晶体的结构、能量和力学性质随温度的递变规律, 在COMPASS力场和NPT系综下, 对其合适的等原子数超晶胞模型分别进行5个温度(195, 245, 295, 345和395 K)下的分子动力学(MD)周期性模拟研究. 结果表明, 随着温度的升高, RDX和HMX晶体引发键N-NO₂的最大键长(L_max)的逐渐增大以及引发键连双原子作用能(E_N-N)和内聚能密度(CED)的逐渐减小均与感度随温度升高而增大的实验结果一致; 且在各温度下, RDX晶体的L_max均大于HMX晶体的L_max, 与HMX相比, RDX的E_N-N和CED均较小, 上述结果与RDX比HMX感度大的实验结果相符. 由此表明, 在一定条件下, L_max, E_N-N和CED可用于高能物质的热和撞击感度的相对大小的判别. 基于MD模拟原子运动轨迹, 用静态法求得2种晶体的弹性力学性能, 发现拉伸、体积和剪切模量均随温度的升高而递减, 与实验结果一致.

关键词: 环三亚甲基三硝胺, 环四亚甲基四硝胺, 分子动力学模拟, 感度, 力学性能

Abstract:

In order to explore and compare the progressive changes of structure, energetic and mechanical properties of RDX(cyclotrimethylene trinitramine) and HMX(cyclotetramethylene tetranitramine) crystals with temperature, molecular dynamics simulation was conducted for their suitable models containing the same number of atoms. COMPASS force field was applied in the simulation in NPT ensemble. Five different temperatures, i.e., 195, 245, 295, 345 and 395 K, were considered. The simulation results show that the maximum bond length(L_max) of their N-N trigger bond increases, the interaction energy(E_N-N) between two N atoms of the N-N trigger bond decreases and the cohesive energy density(CED)decreases as the temperature increases. These results agree with the experimental fact that both RDX and HMX become more sensitive as the temperature increases. Moreover, the L_max value of RDX is larger than that of HMX, and the values of E_N-Nand CEDof RDX are lower than those of HMX at all temperatures. These also agree with the fact that RDX is more sensitive than HMX. It is thus suggested that the L_max, E_N-N and CED indeed can be used as theoretical criteria to predict the relative degree of heat and impact sensitivity of high energy materials under certain conditions. The mechanical properties were obtained with static analysis method. The results show that the engineering modulus such as tensile modulus, bulk modulus and shear modulus decrease with the increasing temperature, which agrees with the experimental results.

Key words: Cyclotrimethylene trinitramine, Cyclotetramethylene tetranitramine, Molecular dynamics(MD) simulation, Sensitivity, Mechanical property

中图分类号:

O641
TJ55

TrendMD:

刘冬梅, 赵丽, 肖继军, 陈军, 姬广富, 朱伟, 赵锋, 吴强, 肖鹤鸣. 不同温度下HMX和RDX晶体的感度判别和力学性能预估分子动力学比较研究. 高等学校化学学报, 2013, 34(11): 2558.

LIU Dong-Mei, ZHAO Li, XIAO Ji-Jun, CHEN Jun, JI Guang-Fu, ZHU Wei, ZHAO Feng, WU Qiang, XIAO He-Min. Sensitivity Criterion and Mechanical Properties Prediction of HMX and RDX Crystals at Different Temperatures Comparative Study with Molecular Dymamics Simulation. Chem. J. Chinese Universities, 2013, 34(11): 2558.

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不同温度下HMX和RDX晶体的感度判别和力学性能预估分子动力学比较研究

Sensitivity Criterion and Mechanical Properties Prediction of HMX and RDX Crystals at Different Temperatures Comparative Study with Molecular Dymamics Simulation

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