School of Environment and Safety Engineering, North University of China, Taiyuan 030051, China.
Department of Environmental and Safety Engineering, Taiyuan Institute of Technology, Taiyuan 030008, China.
Molecules. 2022 Jun 10;27(12):3755. doi: 10.3390/molecules27123755.
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.
基于分子动力学（MD）模拟，对 CL-20、HATO 和 FOX-7 的晶体和分子结构、分子间相互作用以及能量进行了比较预测。通过比较，研究了二维指纹图、Hirshfeld 表面、密度梯度等立体图和静电势表面，以检测分子间相互作用。同时，通过 AE 和 MAE 模型分别研究了真空和不同溶剂对 CL-20、HATO 和 FOX-7 晶体形态的影响。还根据这些晶体模型的平衡结构进行了能量计算分析。我们的研究结果将为高能材料的晶体工程提供基础见解。
