一元溶剂体系TKX-50结晶形貌的分子动力学模拟  

Crystal morphology of TKX-50 under one-component solvent system using molecular dynamics

作　　者：董羚 陈芳[1] 李天浩 郭国琦 贾翔宇 米方琦 宁瑞星 DONG Ling;CHEN Fang;LI Tian-Hao;GUO Guo-Qi;JIA Xiang-Yu;MI Fang-Qi;NING Rui-Xing(School of Chemistry and Chemical Engineering,North University of China,Taiyuan 030051,China)

机构地区：[1]中北大学化学与化工学院,太原030051

出　　处：《原子与分子物理学报》2025年第4期163-167,共5页Journal of Atomic and Molecular Physics

基　　金：山西省基础研究计划项目基金(自然科学研究面上项目)(20210302123055)。

摘　　要：本文应用分子动力学方法(MD)和修正的Dreiding-TKX-50力场计算了三种单溶剂作用下TKX-50重要晶面层与溶剂层的相互作用能,采用修正的附着能模型预测了TKX-50在不同溶剂中的结晶形貌并与实验结果进行了对比.计算结果表明,TKX-50晶体真空形貌中的重要晶面为(020)、(011)、(11-1)和(100).水(H_(2)O)溶剂和N,N-二甲基甲酰胺(DMF)溶剂作用后所预测的TKX-50晶体形貌近似梭形,纵横比为1.857和2.073.乙二醇(EG)溶剂作用后所预测的TKX-50晶体形貌为块体,纵横比为2.320.In this paper,the molecular dynamics(MD)method and modified Dreiding-TKX-50 force field were used to calculate the interaction energies between the important crystal surface layer of TKX-50 and the solvent layer.The crystal morphologies of TKX-50 in different solvents were predicted by the modified attachment energy model and compared with experimental results.The results showed that the main crystal faces in the vacuum morphology of TKX-50 crystal are(020),(011),(11-1)and(100).The predicted crystal morphology of TKX-50 after the interaction of water(H_(2)O)and N,N-dimethylformamide(DMF)solvent is approximately shuttle shaped,with aspect ratios of 1.857 and 2.073.The predicted crystal morphology of TKX-50 after the action of ethylene glycol(EG)solvent is bulk and the aspect ratio is 2.320.

关 键 词：附着能 结晶形貌 分子动力学 TKX-50 溶剂 

分 类 号：O641[理学—物理化学]