火炸药学报2023，Vol.46Issue(6)：537-544,8.DOI:10.14077/j.issn.1007-7812.202303020
不同温度下CL-20/DNDAP共晶形貌的分子动力学模拟
Molecular Dynamics Simulation of CL-20/DNDAP Cocrystal Morphology at Different Temperatures
摘要
Abstract
The cocrystallization of hexanitrohexaazoisowuzane(CL-20)with other energetic materials alongside the sphe-roidization of cocrystal morphology can reduce its sensitivity.The attachment energy(AE)model and molecular dynamics(MD)method were used to predict the morphologies of CL-20 and 2,4-dinitro-2,4-diazapentane(DNDAP)cocrystal in methyl acetate solvent at different temperatures.Meanwhile,the interaction energy between the solvent and the crystal surface was calculated to derive the attachment energy of the crystal surface,and the crystal morphologies at different temperatures were simulated.The results show that there are five morphologically dominant crystal faces of CL-20/DNDAP cocrystal under vacu-um.The(10 0)face occupies a relative large area accounting for 37.44％,which has a significant influence on the crystal morphology.The attachment energy of CL-20/DNDAP cocrystal decreases with the increasing of temperature.The higher tem-perature leads to an increase in the aspect ratios,which are 1.80 and 3.93 at 280 and 360K,respectively.The lower tem-perature is beneficial to obtain a nearly spherical morphology.The theoretical predicted morphology of tilted prisms agrees with the experimental result.关键词
物理化学/六硝基六氮杂异伍兹烷/CL-20/共晶/2,4-二硝基-2,4-二氮杂戊烷/晶体形貌/分子动力学模拟Key words
physical chemistry/hexanitrohexaazaisowurtzitane/CL-20/cocrystallization/2,4-dinitro-2,4-diazapentane/crystal morphology/molecular dynamics simulation分类
军事科技引用本文复制引用
李星,李伟,居学海..不同温度下CL-20/DNDAP共晶形貌的分子动力学模拟[J].火炸药学报,2023,46(6):537-544,8.基金项目
Guangdong Provincial Key Laboratory of Computational Science and Material Design(No.2019B030301001) （No.2019B030301001）
