含能材料Issue(6)：765-770,6.DOI:10.3969/j.issn.1006-9941.2013.06.015
不同模型下HMX晶体结构和性能的MD研究
MD Simulation on the Structure and Properties of Different Models for HMX Crystal
摘要
Abstract
Molecular dynamics (MD) simulation was applied to investigate cyclotetramethylene (HMX) crystal at 295K using COMPASS force field with the isothermal-isobaric (NPT) ensemble.Six models were considered, which were (4 ×2 ×4) and (4 ×4 ×4) unit cells and the other models obtained by cutting along their (1 0 0) crystalline surface with different depths.The trigger bond length, the interaction energy between two atoms of trigger bond and the mechanical properties of the HMX crystal were analyzed.Results show that the trigger bond length distribution is approximately symmetrical Gaussian distribution and the average bond length (Lave ) is in good agreement with the experimental.The interaction energy (EN-N ) between two N atoms of the N-N trigger bond increases monotonously with the increasing of atom numbers in the models, and the mechanical properties are independent of models except for Cauchy pressure.关键词
物理化学奥克托今(HMX)/分子动力学(MD)模拟/模型/结构/相互作用能/力学性能Key words
physical chemistry/cyclotetramethylene (HMX)/molecular dynamics(MD) simulation/model/structure/interac-tion energy/mechanical property分类
军事科技引用本文复制引用
刘冬梅,肖继军,陈军,姬广富,朱伟,赵锋,吴强,肖鹤鸣..不同模型下HMX晶体结构和性能的MD研究[J].含能材料,2013,(6):765-770,6.基金项目
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（U1230120）和国防工业技术发展计划项目 （）
