奥克托今、FOX-7和三氨基三硝基苯晶体敏感性的分子动力学模拟
Molecular dynamics simulation of sensitivity of HMX, FOX-7, and TATB crystals.
作者信息
Zhang Xuan, Liu Qi-Jun, Liu Fu-Sheng, Liu Zheng-Tang, Yang Xue
机构信息
Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.
State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi'an, 710072, People's Republic of China.
出版信息
J Mol Model. 2024 Apr 26;30(5):150. doi: 10.1007/s00894-024-05941-0.
METHODS
This study used molecular dynamics (MD) to simulate three materials (HMX, FOX-7, and TATB) under the NVT ensemble. Six temperatures (100 K, 200 K, 300 K, 400 K, 500 K, and 600 K) were simulated. In addition, the trigger bond lengths, energy bands, and density of states of three materials were obtained at different temperatures and compared with the calculated results at 0 K.
CONTEXT
The results indicate that the trigger bond lengths of the three materials are very close to the experimental values. Overall, the maximum and average bond lengths of the trigger bonds increase with increasing temperature. The band gap value decreases with increasing temperature. The changes in trigger bond length and band gap value are consistent with the experimental fact that sensitivity increases with increasing temperature. And E > 1 eV is consistently found within the temperature range of 0-600 K, indicating that all three materials are non-metallic compounds.
方法
本研究采用分子动力学（MD）在NVT系综下模拟三种材料（HMX、FOX-7和TATB）。模拟了六个温度（100 K、200 K、300 K、400 K、500 K和600 K）。此外，获得了三种材料在不同温度下的触发键长度、能带和态密度，并与0 K时的计算结果进行了比较。
背景
结果表明，三种材料的触发键长度与实验值非常接近。总体而言，触发键的最大和平均键长随温度升高而增加。带隙值随温度升高而减小。触发键长度和带隙值的变化与灵敏度随温度升高而增加这一实验事实一致。并且在0 - 600 K的温度范围内始终发现E > 1 eV，表明这三种材料均为非金属化合物。
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