CL-20/TATB共晶的分子动力学模拟  

Molecular dynamic simulation on co-crystal of CL-20/TATB

作　　者：文国[1] 闻利群[1] 杜耀[1] 王美妮[1] 马松[1] 

机构地区：[1]中北大学,山西太原030051

出　　处：《山西化工》2014年第1期17-20,共4页Shanxi Chemical Industry

摘　　要：基于CL-20的晶胞参数和主要生长面及共晶的形成原理,构建了6种CL-20/TATB共晶结构模型。运用Forcite及在MD下达到平衡后,基于平衡结构进行径向分布函数考察、X射线粉末衍射图谱计算及模型能量计算。结果表明:6种共晶模型中分子间均存在较强的氢键作用力;随机取代模型的XRD衍射峰与纯组分CL-20相近,主要生长面模型的XRD衍射峰较纯组分CL-20和TATB有很大不同,且均有新峰出现;共晶模型在生长速率最慢的(10-1)晶面上取代后的能量最低,结构最稳定。基于能量计算、径向分布函数研究,TATB取代CL-20(10-1)晶面的共晶模型更容易形成。Six co-crystal models of CL-20/TATB are constructed based on cell parameters, the main growth surfaces and form- ing principle of their eutectics. The radial distribution function, X-ray power diffraction and energy calculation of structures are launched after MD process is equilibrium. The results shows that hydrogen bond exists in the six eutectie struetures. XRD dif- fraction peak in stochastic substituted model are similar with pure CL-20＇ s. XRD diffraction peak in main surface differs from CL-20＇s and TATB＇s and new peaks appear. The energy of （10-1） crystal surface in eutectic structures is the lowest and con- struction shows most stable. The eutectic model of CL-20 substituted by TATB on its （10-1） surface is easier to be formed.

关 键 词：CL-20 TATB共晶 分子动力学 XRD 径向分布函数 

分 类 号：TQ018[化学工程] TQ56