The two-phase model for calculating thermodynamic properties of liquids from molecular dynamics: Validation for the phase diagram of Lennard-Jones fluids

An overview is given of the 2 phase thermodynamics (2PT) approach for calculating the thermodynamic properties of fluids from single molecular dynamics simulation trajectories. The method makes use of the vibrational density of states extracted from MD trajectories. This method is unique in that explicit consideration of fluidity effects at low frequencies is made together with quantum corrections.