含能材料2020，Vol.28Issue(4)：317-329,13.DOI:10.11943/CJEM2020019
八种溶剂体系中HMX晶体形貌的分子动力学模拟和实验研究
Crystal Morphology of β-HMX Under Eight Solvents System Using Molecular Dynamics Simulation and Experiment
摘要
Abstract
The crystal morphologies of β-HMX(octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine)in eight pure organic sol-vents were predicted based on the modified attachment energy(AE)model by using molecular dynamics(MD)method. Results demonstrate that the morphological dominant crystal faces of β-HMX in vacuum are:(011),(11 -1),(020),(100)and (10 -2),respectively. The(100)face is the most polar crystal face and has the largest interaction energy with the solvent mol-ecules,which results in a slow growth rate and appears as dominant face in the final crystal morphology. The(10 -2)and (020)faces have the small interaction energies with the solvent molecules,which appear as small areas or even disappear in the final crystal morphology. The order of the aspect ratio of the crystal morphology is:cyclopentanone＞cyclohexanone＞N, N-dimethylacetamide (DMAC)＞pyridine＞acetone＞triethyl phosphate＞propylene carbonate＞Dimethyl sulfoxide (DMSO) , which indicates that DMSO and propylene carbonate are more favorable for the spheroidization of β-HMX in crystallization ex-periments. The experimental crystal morphologies of β-HMX in eight pure organic solvents were investigated using a natural cool-ing recrystallization method. Results show that the predicted morphologies are in good agreement with the experimental results. The attached energy(AE)model is suitable for predicting the crystal morphology of β-HMX,which may serve as a guide inβ-HMX recrystallization experiments.关键词
附着能(AE)模型/β-HMX/晶体形态/分子动力学/模拟Key words
attached energy(AE)model/β-HMX/crystal morphology/molecular dynamics/simulation分类
军事科技引用本文复制引用
王蕾,陈东,李洪珍,段晓惠,于雁武..八种溶剂体系中HMX晶体形貌的分子动力学模拟和实验研究[J].含能材料,2020,28(4):317-329,13.基金项目
National Natural Science Foundation of China (21875231) （21875231）
