The methods and theories of crystallization process simulation both at home and abroad were summarized.The lat-est 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 in-troduced for supersaturation crystallization research.And the nucleation mechanism and crystallization mechanism of the sol-vent-antisolvent method in supersaturated solutions were analyzed.Additionally,the three-dimensional crystal growth simula-tion 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 ma-chine 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 crys-tal growth mechanisms and to establish accurate and efficient optimization models.85 References were attached.
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