With the rapid development of computer techniques,atomistic modeling is playing an increasingly important role in understanding the structure-activity relationship of materials.Molecular dynamics (MD) is a computation...With the rapid development of computer techniques,atomistic modeling is playing an increasingly important role in understanding the structure-activity relationship of materials.Molecular dynamics (MD) is a computational simulation approach to predicting the structural evolution of an atomic system over time,widely used to understand physical and chemical phenomena including phase transition,diffusion,crystallization,and reaction [1].展开更多
基金supported by the National Natural Science Foundation of China (22209094)。
文摘With the rapid development of computer techniques,atomistic modeling is playing an increasingly important role in understanding the structure-activity relationship of materials.Molecular dynamics (MD) is a computational simulation approach to predicting the structural evolution of an atomic system over time,widely used to understand physical and chemical phenomena including phase transition,diffusion,crystallization,and reaction [1].
