含能材料晶体形貌预测进展及结晶模拟挑战  

Overview on Crystal Growth and Morphology Prediction of Energetic Materials

作　　者：宋亮 张泳 苏浩龙 侯方超 张天成 陈博聪 居学海[2] SONG Liang;ZHANG Yong;SU Hao-long;HOU Fang-chao;ZHANG Tian-cheng;CHEN Bo-cong;JU Xue-hai(Faculty of Chemical Engineering,Huaiyin Institute of Technology,Huaian Jiangsu 223003,China;School of Chemical Engineering,Nanjing University of Science and Technology,Nanjing 210094,China)

机构地区：[1]淮阴工学院化学工程学院,江苏淮安223003 [2]南京理工大学化学与化工学院,江苏南京210094

出　　处：《火炸药学报》2024年第12期1074-1085,I0001,共13页Chinese Journal of Explosives & Propellants

基　　金：国家自然科学基金(No.22408120);中国博士后科学基金(No.2023M731685)。

摘　　要：综述了国内外结晶过程模拟方法和理论,阐释了成核、过饱和度、晶体生长和晶形预测的最新进展,并着重讨论了它们在含能材料中的潜在应用价值和现实挑战。在成核模拟中,介绍了动力学蒙特卡罗(kMC)和增强抽样方法;在过饱和度结晶研究方面,阐述了巨正则系综(GC)MC与分子动力学(MD)方案以及恒定化学势分子动力学模拟,并分析了在过饱和溶液中的成核机制、溶剂-反溶剂法的结晶机制。此外,还集中探讨了基于Voronoi-Dirichlet多面体和Bell-Evans-Polanyi(BEP)原理的晶体三维生长模拟。对于含能材料的晶体形貌预测,重点介绍了基于形貌面生长机制的预测方法和基于机器学习的晶形预测方法。最后,针对含能材料晶体成核和生长进行展望,认为含能材料成核与生长模拟需扩充晶体生长机制的探索路径并建立精准高效的优选模型。附参考文献85篇。The methods and theories of crystallization process simulation both at home and abroad were summarized.The latest advancements in nucleation,supersaturation,crystal growth,and crystal morphology prediction,with a specific focus on their potential application value and practical challenges in the field of energetic materials were reviewed.The kinetic Monte Carlo(kMC)and enhanced sampling methods were introduced for nucleation simulation.The use of giant canonical ensemble(GC)Monte Carlo,molecular dynamics(MD)schemes,as well as constant chemical potential molecular dynamics were introduced for supersaturation crystallization research.And the nucleation mechanism and crystallization mechanism of the solvent-antisolvent method in supersaturated solutions were analyzed.Additionally,the three-dimensional crystal growth simulation based on the Voronoi-Dirichlet polyhedron and the Bell-Evans-Polanyi(BEP)principle were discussed.For the prediction methods of crystal morphology of energetic materials,those based on the growth mechanism of morphology surface and machine learning were emphasized.Finally,the nucleation and growth of crystals in energetic materials were forecasted,and it is believed that the research of nucleation and growth simulation of energetic materials requires to expand the exploration of crystal growth mechanisms and to establish accurate and efficient optimization models.85 References were attached.

关 键 词：物理化学 成核 晶体生长 晶体形貌 分子模拟 晶形预测 

分 类 号：TJ55[兵器科学与技术—军事化学与烟火技术] O64[理学—物理化学]