溶剂效应对FOX-7晶体形貌影响的分子动力学模拟研究

利用Materials Studio软件中Growth Morphology方法模拟计算了1,1-二氨基-2,2-二硝基乙烯(FOX-7)的晶体形态和结晶习性,得到特定晶面的面心距离、面积、附着能等参数,确定了其形态学上重要的生长晶面及其表面结构。建立了双层结构模型,采用分子动力学模拟计算了溶剂分子和FOX-7主要生长面之间的相互作用,研究了溶剂效应对FOX-7溶液结晶过程中晶体形貌的影响,为FOX-7溶液结晶过程中溶剂的选择提供理论依据。采用实验的方法,在N,N-二甲基酰胺/丙酮结晶体系条件下重结晶制备了FOX-7,其外形规则、棱角圆润、长径比变小,与模拟结果具有一致性。

A Molecular Dynamics Simulation of Solvent Effects on the Crystal Morphology of FOX-7

The crystal morphology and crystallization behavior of FOX-7 are calculated by using growth morphology methods based on growth morphology module of Materials Studio, and the specific crystal face distance, area and attachment energy are obtained. The dominant crystal faces and their surface structures are predicted by calculation. A double-layer structure model is established. Molecular dynamics simulations are performed on the crystal faces of FOX-7 in contact with solvent, and the influence of the solvent environment on the crystal morphology, which provides a theoretical support for the selection of crystalline system, is studied. Uniform grained FOX-7 without edge and corner and with small aspect ratio is prepared by recrystallization in DMF/acetone solvent. The experimental result is consistent with the simulation result.