Non-Equilibrium Molecular Dynamics

Abstract

We review non-equilibrium methods for calculating transport coefficients with emphasis on the reverse non-equilibrium molecular dynamics(RNEMD) method. It has fundamental and technical advantages over previous equilibrium and non-equilibrium techniques. For example, it applies the perturbation in a microcanonical way (no thermostat needed) and its raw data are well defined and robust gradients, rather than, fluxes which are often difficult to define and to calculate with sufficient accuracy. The method has so far been applied to the calculation of viscosities, ther- mal conductivities and Soret coefficients. Finally, the status and future potential of the RNEMD method are discussed.