A reliable approach for calculating thermophysical properties of liquid using molecular dynamics simulations
SA Mirmohammadi and LM Shen and YX Gan, CHEMICAL PHYSICS LETTERS, 712, 44-53 (2018).
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 is demonstrated that for a given desired standard deviation for a specific simulation, a suitable simulation box size can be determined. The proposed approach can assure the repeatability and reliability of the calculated thermophysical properties of liquid.
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