<i>ε</i>-CL-20在二元混合溶剂中晶体形貌的分子动力学模拟

摘要利用分子动力学模拟的方法探究了乙酸乙酯与二溴甲烷组成的二元溶剂在298.15 K,1 atm下对ε-CL-20晶体形貌的影响。通过修正附着能模型(MAE)模型探究了溶剂-晶体相互作用,用分子动力学模拟预测了不同组成的乙酸乙酯/二溴甲烷混合溶剂中ε-CL-20的晶体形貌并与实验获得ε-CL-20的晶体形貌进行了对比。结果表明,实验获得的晶体形貌与模拟结果一致,且晶面粗糙度越大,溶剂-晶体相互作用越强。此外,还通过均方位移(MSD)分析了溶剂分子在不同晶面的扩散系数,探究了溶剂扩散速率对不同晶面的影响,并利用径向分布函数(RDF)分析了溶剂分子与晶体分子间相互作用的组成。

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	赵盐鹏
	卫宏远
	党乐平

关键词： ε-CL-20 分子动力学晶体形貌含能材料附着能

Abstract： In this work, the effect of ethyl acetate/dibromomethane binary solvent systems on ε-CL-20 crystal morphology was studied by the molecular dynamics simulative. The solvent-crystal interaction was considered by the modified attachment energy (MAE) model, the modified ε-CL-20 crystal morphologies in ethyl acetate/dibromomethane mixed solvents with different compositions were predicted by molecular dynamics simulation, the simulation morphologies are compared with the experimental results. The results demonstrate that the ε-CL-20 morphology derived from the simulation is well in accordance with that observed in experiments, and the solvent-crystal interaction is positively related to the surface roughness. Moreover, the diffusion coefficients of solvent molecules in different crystal planes were analyzed by mean square displacement (MSD), and the influence of solvent diffusion rate on different crystal planes was studied. The composition of interaction between solvent molecules and crystal molecules was analyzed by radial distribution function (RDF).

Keywords： ε-CL-20 molecular dynamics crystal morphology energetic material attachment energy

Received 2021-03-11;

Corresponding Authors: 党乐平,副教授,E-mail:dangleping@tju.edu.cn;卫宏远,教授,E-mail:crystallization.wei@hotmail.com。 Email: dangleping@tju.edu.cn;crystallization.wei@hotmail.com

About author: 赵盐鹏(1996-),男,硕士研究生,现从事含能材料结晶与分子动力学模拟方面的研究。

引用本文:

赵盐鹏, 卫宏远, 党乐平.ε-CL-20在二元混合溶剂中晶体形貌的分子动力学模拟[J]. 化学工业与工程, 2022,39(3): 107-116

ZHAO Yanpeng, WEI Hongyuan, DANG Leping.Crystal morphology of ε-CL-20 in binary solvents: Molecular dynamics study[J]. Chemcial Industry and Engineering, 2022,39(3): 107-116

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