The Recent Developments of Molecular Dynamics Simulation

Abstract

Based on the development of nanomaterials and the research on performance parameters of materials, molecular dynamics simulation has been rapid development and application. It is widely found that the material's physical, mechanical and other properties are both closely related to its macroscopic state and microstructure [. In order to explore and understand the nature of the material properties we need to analyze various impact factors including macroscopic, mesoscopic and microscopic. This paper describes the basic concepts and methods of molecular dynamics. The contents are comprised of time step, formulas such as Lagrange equations of motion and Hamiltonian equations of motion. The basic principles and recent developments of molecular dynamics were reviewed.