Free energy based melting point prediction by NVT simulation with solid-liquid two-phase configuration

Abstract

We propose a method for computing a melting point on the basis of the Gibbs free energy difference between the solid and liquid phases. The free energy difference is calculated from the average pressure obtained by performing a standard NVT simulation with a solid-liquid two-phase configuration. The method is validated by the melting point calculations of argon and benzene systems. In addition, the method is applied to a mannitol system, and the more reliable melting point than the previous estimate is successfully predicted. These results demonstrate that this method is very simple and useful to calculate melting points.