物理化学学报 >> 2017, Vol. 33 >> Issue (6): 1140-1148.doi: 10.3866/PKU.WHXB201702242

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混合溶剂对β-HMX结晶形貌影响的分子动力学模拟

陈芳1,*(),刘圆圆1,王建龙1,苏宁宁2,李丽洁3,陈红春1   

  1. 1 中北大学理学院,太原030051
    2 中北大学理学院,太原030051
    3 北京理工大学材料学院,北京100081
  • 收稿日期:2016-11-28 发布日期:2017-05-19
  • 通讯作者: 陈芳 E-mail:f_chen@nuc.edu.cn
  • 基金资助:
    国家自然科学基金(11447219);国家自然科学基金(11547264)

Investigation of the Co-Solvent Effect on the Crystal Morphology of β-HMX using Molecular Dynamics Simulations

Fang CHEN1,*(),Yuan-Yuan LIU1,Jian-Long WANG1,Ning-Ning Su2,Li-Jie LI3,Hong-Chun CHEN1   

  1. 1 School of Science, North University of China, Taiyuan 030051, P. R. China
    2 School of Science, North University of China, Taiyuan 030051, P. R. China
    3 School of Material Science and Engineering, Beijing Institute of Technology, Beijing 100081, P. R. China
  • Received:2016-11-28 Published:2017-05-19
  • Contact: Fang CHEN E-mail:f_chen@nuc.edu.cn
  • Supported by:
    the National Natural Science Foundation of China(11447219);the National Natural Science Foundation of China(11547264)

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,可以显著的改变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。

关键词: β-HMX, 晶体形貌, 混合溶剂, 分子动力学模拟, 附着能

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 of β-HMX crystal faces and the co-solvents (acetone/γ-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 (020) 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.

Key words: β-HMX, Crystal morphology, Co-solvent, Molecular dynamics simulations, Attachment energy

MSC2000: 

  • O641