火炸药学报2017，Vol.40Issue(4)：50-55,6.DOI:10.14077/j.issn.1007-7812.2017.04.009
CL-20/HMX无规作用及共晶作用的理论计算
Theoretical Calculation of the Random Interaction and Co-crystal Interaction of CL-20/HMX
陶俊 1王晓峰 1赵省向 1韩仲熙 1李文红 1王彩玲 1黄亚峰 1方伟1
作者信息
- 1. 西安近代化学研究所,陕西 西安 710065
- 折叠
摘要
Abstract
To compare the random interaction and co-crystal interaction in hexanitrohexaazaisowurtzitane (CL-20)/ cyclotetramethylenete-tranitramine (HMX) explosive molecules, four kinds of random configurationsⅠ, Ⅱ, Ⅲ and Ⅳ were optimized by 6-311++G(d,p) basis set of B3LYP method based on density fuctional theory(DFT).The geometric structure, electrostatic potential, energy and electron density topology of four kinds of random configurations were analyzed respectively.The radial distribution function of H atom and O atom in the co-crystal structure was calculated by the molecular dynamics method.The density and detonation velocity of co-crystal with different CL-20/HMX molar ratios were calculated.The results show that hydrogen bonds exist in four kinds of CL-20/HMX random configurations, and the hydrogen bond length is between 0.2742 and 0.2964nm.The stability of four kinds of random configurations decreases in the order of Ⅳ>Ⅲ>Ⅱ>Ⅰ,which mainly depends on the number of hydrogen bonds and the bond length.The order of the electron density ρ(r) at the bond critical point (BCP) of four kinds of random configurations decreases in the order of Ⅳ>Ⅲ>Ⅱ>Ⅰ.Not only hydrogen bonds interactions in form of H…O and H…N but also Van der Waals forces in form of N…O and C…O exist between CL-20 and HMX molecules.The interactions between CL-20 and HMX in the co-crystal structure are mainly hydrogen bonds and strong Van der Waals forces, and the hydrogen bond length is 0.22nm.The theoretical density of CL-20/HMX co-crystal with molar ratio of 2∶1 is 2.003g/cm3, and the theoretical detonation velocity is 9608m/s.关键词
六硝基六氮杂异戊兹烷/CL-20/环四甲基四硝铵/HMX/共晶/分子间作用/密度泛函理论Key words
hexanitrohexaazaisowurtzitane/CL-20/cyclotetramethylenete-tranitramine/HMX/co-crystal/intermoleuclar interaction/density fuctional theory分类
军事科技引用本文复制引用
陶俊,王晓峰,赵省向,韩仲熙,李文红,王彩玲,黄亚峰,方伟..CL-20/HMX无规作用及共晶作用的理论计算[J].火炸药学报,2017,40(4):50-55,6.
