含能材料晶形预测方法:附着能模型及其发展

Crystal Morphology Prediction Method of Energetic Materials:Attachment Energy Model and Its Development

为促进附着能模型的合理使用及含能材料晶形预测方法更好地发展,综述了国内外近十年来附着能模型在含能材料晶形预测中的应用,对比了相同体系下部分晶形的预测结果,详细阐述了附着能在真空中和溶剂中的计算方法以及计算模型的构建,重点讨论了分子力场、模型尺寸、晶面-溶剂相互作用等因素对附着能计算结果的影响,并介绍了附着能模型的最新进展,包括溶剂效应的校正、过饱和度的探索、晶形预测新策略等,推动含能材料晶形预测方法向更精确的生长机制模型迈进。附参考文献82篇。

To provide guidance for reasonable use of the attachment energy model and the development of crystal morphology prediction in energetic materials,the applications of the attachment energy model in the crystal morphology prediction of energetic materials in the last decade were reviewed,and the crystal shape prediction results of the same systems were compared.The calculation protocol of attachment energy in vacuum and in solvent,as well as the structural model construction,were described in detail.The influence factors on the accurate calculation of the attachment energy,such as force field,model size,crystal-solvent interaction,and so on,were discussed.The recent development of the attachment energy model was also introduced,including the correction of solvent effect,the exploration of supersaturation,and the new strategy of crystal shape prediction.The aim of this review is to promote the crystal morphology prediction method of energetic materials to a more accurate mechanism model.With 82 references.