物理化学学报2017，Vol.33Issue(6)：1140-1148,9.DOI:10.3866/PKU.WHXB201702242
混合溶剂对β-HMX结晶形貌影响的分子动力学模拟
Investigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX Using Molecular Dynamics Simulations
摘要
Abstract
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 ofβ-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 ∶ 3favors the spheroidization of β-HMX.关键词
β-HMX/晶体形貌/混合溶剂/分子动力学模拟/附着能Key words
β-HMX/Crystal morphology/Co-solvent/Molecular dynamics simulations/Attachment energy分类
化学化工引用本文复制引用
陈芳,刘圆圆,王建龙,苏宁宁,李丽洁,陈红春..混合溶剂对β-HMX结晶形貌影响的分子动力学模拟[J].物理化学学报,2017,33(6):1140-1148,9.基金项目
The project was supported by the National Natural Science Foundation of China (11447219,11547264).国家自然科学基金(11447219,11547264)资助项目 （11447219,11547264）
