Molecular dynamics calculations of transport coefficients

Abstract

In this article a thorough discussion is given of the various errors involved in the computation of the transport coefficient obtained by molecular dynamics simulations using the Kubo formulae. For this, the statistical error of the molecular dynamic data is directly estimated by calculating the mean square deviation of the results of several simulations performed for various thermodynamic states of systems of particles interacting through a Lennard-Jones potential or a short ranged soft-core potential. The analysis of the transverse and longitudinal correlation functions of systems of 4000 particles interacting with a soft core potential confirms that, in the immediate vicinity of the solidification line, there appear, in addition to the short lived shear modes, specific long lived ones, evocative of a solid-like behaviour.