biostudies-literatureZhou CNational Natural Science Foundation of China5373https://www.ebi.ac.uk/biostudies/studies/S-EPMC10419983biostudies-literatureUnknown16(15)Molecular dynamics is a method of studying microstructure and properties by calculating and simulating the movement and interaction of molecules. The molecular dynamics simulation method has become an important method for studying the structural and dynamic characteristics of slag systems and can make up for the shortcomings of existing detection methods and experiments. Firstly, this paper analyzes the development process and application fields of molecular dynamics, summarizes the general simulation steps and software algorithms of molecular dynamics simulation methods, and discusses the advantages and disadvantages of the algorithms and the common functions of the software. Secondly, the research status and application progress of molecular dynamics simulation methods in the study of phMaterials (Basel, Switzerland)Development of Molecular Dynamics and Research Progress in the Study of Slag.PMC1041998352074128Chen QLi JZhou CWang SAi LZhao DZhao JfalseDevelopment of Molecular Dynamics and Research Progress in the Study of Slag.Molecular dynamics is a method of studying microstructure and properties by calculating and simulating the movement and interaction of molecules. The molecular dynamics simulation method has become an important method for studying the structural and dynamic characteristics of slag systems and can make up for the shortcomings of existing detection methods and experiments. Firstly, this paper analyzes the development process and application fields of molecular dynamics, summarizes the general simulation steps and software algorithms of molecular dynamics simulation methods, and discusses the advantages and disadvantages of the algorithms and the common functions of the software. Secondly, the research status and application progress of molecular dynamics simulation methods in the study of ph2023-01-01T00:00:00Z2023 Jul2025-04-26T23:50:45.094Z2024-11-20T19:15:03.801ZS-EPMC104199833757007610.3390/ma16155373