奥克托今/ N-甲基吡咯烷酮共晶炸药：第一性原理计算

HMX/NMP cocrystal explosive: first-principles calculations.

作者信息

Du Yi-Hua, Liu Fu-Sheng, Liu Qi-Jun, Tang Bin, Zhong Mi, Zhang Ming-Jian

机构信息

School of Physical Science and Technology, Key Laboratory of Advanced Technologies of Materials, Southwest Jiaotong University, Ministry of Education of China, Chengdu, Sichuan, 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. 2021 Aug 18;27(9):254. doi: 10.1007/s00894-021-04879-x.

DOI:10.1007/s00894-021-04879-x

PMID:34406485

Abstract

The band structure, total density of states, and atomic orbit projected density of states analysis were performed to investigate HMX/NMP cocrystal by using the first-principles calculations. Results show that the HMX/NMP cocrystal is equipped with a direct band gap and the interactions between HMX and NMP molecules are rather weak. The O orbits hybridize with H orbits, and the parts of charge transform from H to O atoms by analyzing the DOS. The HMX/NMP cocrystal possesses three types of intermolecular interactions between HMX and NMP; these interactions and the arrangement of two molecules in the structure are the main reasons for the low sensitivity of the cocrystal. The C-H…O type hydrogen bond is the key role in forming the structure, and the strength of the hydrogen bond interaction for C-H…O-N is higher than that of C-H…O-C.

摘要

采用第一性原理计算对HMX/NMP共晶体进行了能带结构、总态密度和原子轨道投影态密度分析。结果表明，HMX/NMP共晶体具有直接带隙，HMX与NMP分子之间的相互作用较弱。通过分析态密度可知，O轨道与H轨道发生杂化，部分电荷从H原子转移到O原子。HMX/NMP共晶体在HMX和NMP之间存在三种分子间相互作用；这些相互作用以及结构中两个分子的排列方式是共晶体低感度的主要原因。C-H…O型氢键在结构形成中起关键作用，C-H…O-N氢键相互作用的强度高于C-H…O-C。