Noncovalent Interactions and Crystal Structure Prediction of Energetic Materials

被引:11
|
作者
Liu, Yan [1 ,2 ]
An, Chongwei [1 ]
Liu, Ning [3 ]
Wang, Minchang [3 ]
Ye, Baoyun [1 ]
Liao, Dongjie [1 ]
机构
[1] North Univ China, Sch Environm & Safety Engn, Taiyuan 030051, Peoples R China
[2] Taiyuan Inst Technol, Dept Environm & Safety Engn, Taiyuan 030008, Peoples R China
[3] Xian Modern Chem Res Inst, Xian 710065, Peoples R China
来源
MOLECULES | 2022年 / 27卷 / 12期
关键词
energetic material; molecular dynamic; crystal; energy; intermolecular interaction; MOLECULAR-DYNAMICS SIMULATIONS; QUANTITATIVE-ANALYSIS; THEORETICAL INSIGHT; DENSITY MATERIAL; COCRYSTAL; SENSITIVITY; STACKING; SALTS;
D O I
10.3390/molecules27123755
中图分类号
Q5 [生物化学]; Q7 [分子生物学];
学科分类号
071010 ; 081704 ;
摘要
The crystal and molecular structures, intermolecular interactions, and energy of CL-20, HATO, and FOX-7 were comparatively predicted based on molecular dynamic (MD) simulations. By comparison, the 2D fingerprint plot, Hirshfeld surface, reduced density gradient isosurface, and electrostatic potential surface were studied to detect the intermolecular interactions. Meanwhile, the effects of vacuum and different solvents on the crystal habit of CL-20, HATO, and FOX-7 were studied by AE and MAE model, respectively. The energy calculation was also analysed based on the equilibrium structures of these crystal models by MD simulations. Our results would provide fundamental insights for the crystal engineering of energetic materials.
引用
收藏
页数:15
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