摘要
为了解释混合溶剂对β-HMX结晶形貌的影响,采用分子动力学方法系统地研究了β-HMX晶体表面与混合溶剂(丙酮/γ-丁内酯和二甲基甲酰胺/水)的相互作用,体积比从1:3到3:1。使用修正的附着能模型预测了β-HMX在混合溶剂中的生长习性。结果表明:β-HMX晶体的(020)面与溶剂分子的相互作用最弱,混合溶剂对β-HMX不同晶面的作用变化,可以显著地改变β-HMX的晶体形态。通过比较β-HMX在不同体积比混合溶剂作用下结晶形貌的纵横比,发现混合溶剂为二甲基甲酰胺/水,其体积比为1:3时,有利于β-HMX晶体球形化。
In an attempt to explain the co-solvent effect on the shape of β-HMX crystals, molecular dynamics simulations were applied to systematically investigate the interactions of β-HMX crystal faces and the co-solvents （acetone/y-butyrolactone, dimethylformamide/H2O） by varying the volume ratio from 1 ： 3 to 3 ： 1. The growth habit of β-HMX in co-solvent was predicted using the modified attachment energy model. The results indicated that the （O2O） face of the β-HMX crystal has the weakest interaction with solvent molecule, and the binary solvent effects on different crystal faces varied such that the crystal morphology was affected significantly. The comparison of the β-HMX crystal aspect ratios grown from co-solvents with different volume ratios revealed that dimethylformamide/H2O with volume ratio of 1 ： 3 favors the spheroidization of β-HMX.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2017年第6期1140-1148,共9页
Acta Physico-Chimica Sinica
基金
supported by the National Natural Science Foundation of China(11447219,11547264)~~
关键词
β-HMX
晶体形貌
混合溶剂
分子动力学模拟
附着能
β-HMX
Crystal morphology
Co-solvent
Molecular dynamics simulations Attachment energy
