Advances in molecular dynamics simulation of phase equilibrium

The molecular dynamics simulation method has developed into a more mature simulation tool for calculating the phase equilibria of pure substances and mixtures. This paper offers a detailed account of the fundamentals of the molecular dynamics method and an overview of its development, with an emphasis on the force fields that are closely related to the method. Based on this, the state of development regarding the application of molecular dynamics simulations for the calculation of phase equilibrium data for pure substances and mixtures of matter systems both domestically and internationally is reviewed in a classified manner. In addition, the combination of molecular dynamics simulation with machine learning for phase equilibrium calculations is presented. The limitations inherent in molecular dynamics simulation are objectively highlighted, potential future developments in this field are also envisioned.