计算机模拟混合炸药分子间作用的研究进展  

Progress of Computer Simulation for Intermolecular Interactions in Composite Explosive

作　　者：钱文[1] 舒远杰[1] 

机构地区：[1]中国工程物理研究院化工材料研究所,四川绵阳621900

出　　处：《含能材料》2013年第5期629-637,共9页Chinese Journal of Energetic Materials

基　　金：NSAF联合基金重点项目(11076002);中物院化工材料研究所所长基金(626010948);武器装备预研项目(426050404)

摘　　要：简介了量子化学、分子力学、分子动力学、耗散粒子动力学等常用计算机模拟方法,重点综述了采用这些方法研究单质炸药聚合体中、不同炸药分子间、炸药与其他组分间、添加改性组分间以及组分界面间等不同情形相互作用的进展,并展望了计算机模拟混合炸药分子间作用的发展方向,认为提高准确性和降低耗时、改进和发展分子力场以及实现多尺度模拟等将是今后研究的重点。Computer simulation methods sucll as quantum chemistry calculation, molecular mechanics, molecular dynamics and dissipative particle dynamics were introduced. Its applications on different situations of interactions which exist in explosive dimer, trimer and crystal, between different explosive molecules, explosive molecule and the additives, different additives and on the in- terface were summarized. Future development of computer simulation for intermolecular interactions in composite explosive was prospected, the improvement of accuracy and speed, the modification and development of molecular forcefield, and the actualiza- tion of multi-scale simulation are considered as the hotspots of the research.

关 键 词：物理化学 混合炸药 分子间相互作用 量子化学计算 分子模拟 

分 类 号：TQ560.1[化学工程—炸药化工]