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引用本文格式: Chen Fang,Zhou Tao. Spheroidal crystal morphology of β-HMX under one-component solvent system using molecular dynamics [J]. J. At. Mol. Phys., 2019, 36: 517 (in Chinese) [陈芳,周涛. 一元溶剂体系β-HMX球形化结晶形貌的分子动力学模拟 [J]. 原子与分子物理学报, 2019, 36: 517]
 
一元溶剂体系β-HMX球形化结晶形貌的分子动力学模拟
Spheroidal crystal morphology of β-HMX under one-component solvent system using molecular dynamics
摘要点击 166  全文点击 33  投稿时间:2018-09-12  修订日期:2018-10-26
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DOI编号   
中文关键词   附着能  晶体形貌  分子动力学  奥克托金  溶剂
英文关键词   Attachment energy  Crystal morphology  Molecular dynamics  β-HMX  solvent
基金项目   国家自然科学基金
作者单位E-mail
陈芳 中北大学化学工程与技术学院 chenfang20052005@163.com 
周涛 中北大学化学工程与技术学院 zhoutaolw2008@163.com 
中文摘要
    奥克托金(β-HMX)晶体形貌在很大程度上影响其安定性能、流散性和能量输出, 其中溶剂对晶习的影响起着很关键的作用, 因此研究溶剂对β-HMX结晶形貌影响的微观机理具有很重要的意义. 运用分子动力学方法计算了五种溶剂作用下β-HMX五个重要的晶面层与溶剂层的相互作用能, 对附着能进行了修正, 预测了不同溶剂作用下β-HMX的晶体形貌. 结果表明,β-HMX重要晶面与五种溶剂都呈吸引作用, 五种溶剂都会对晶面的附着能产生很大影响, 抑制晶面的生长速率, 除N-甲基吡咯烷酮(NMP)外, 其余四种溶剂作用下(020)面的相对生长速率都是最快的, 在晶体的最终形貌中消失. 二甲基亚砜(DMSO)溶剂作用下的晶体形貌相对比较好, N,N-二甲基甲酰胺(DMF)、环己酮(CH)和NMP溶剂作用下的晶体形貌次之,γ-丁内酯(GBL)溶剂作用下的晶体形貌球形度最差.
英文摘要
    The crystal morphology of β-HMX largely affects its stability, dispersion and energy output. The influence of solvent on crystal habit plays a key role. Therefore, it is very important to study the microscopic mechanism of the influence of solvent on the crystal morphology. The interaction energies of five important β-HMX crystal planes and solvent layers of five solvents were calculated. In addition, the attachment energies were modified and the crystal morphologies of β-HMX under different solvents were predicted. The results showed that the important crystal planes of β-HMX are attractive to all five solvents, and five solvents have a great influence on the attachment energy of the crystal plane and restrain the growth rate of the crystal plane. Except for NMP, the relative growth rate of the (020) plane is the fastest under the other four solvents, and disappears in the final morphology of the crystal. By analyzing a series of data about aspect ratios and relative surface/volume ratios and observing the crystal morphology, it is found that the crystal morphology under the action of DMSO solvent is relatively good, the crystal morphologies under the action of DMF, CH and NMP solvents are the second, and the crystal morphology spheroidization under the action of GBL solvent is the worst.

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