A reliable approach for calculating thermophysical properties of liquid using molecular dynamics simulations

This paper presents a new data processing method for calculating more reliable thermophysical properties of liquid using Green-Kubo Method based molecular dynamics (MD) simulation. In this study, MD simulations of water are first performed using three common water models. A new approach for analysing the simulation data is then developed to obtain statistically meaningful thermophysical properties such as thermal conductivity and viscosity. It...