Recent Developments in the Simulation of Classical Fluids

Abstract

The basic aim of the present chapter is to update a similar review in [2.1] by discussing computer simulation work on classical fluids which has appeared, roughly speaking, since 1978. This area of research has grown enormously over the last five years, and the trend has been towards more complex systems, mainly molecular liquids and solutions, including a vast literature on water. Due to space limitation we restrict the present review to the fluid phases, without explicit reference to work on phase transitions (melting, nucleation, spinodal decomposition, etc.) and on adsorption phenomena, which are covered elsewhere in this volume. Despite this restriction, the large number of relevant papers leaves us little space to discuss individual contributions in detail. Following [2.1], we examine results from Monte Carlo (MC) and Molecular Dynamics (MD) simulations on an equal footing, provided the latter deal with static distribution functions and thermodynamic properties, i.e., with statistical averages which are accessible through both simulation methods. This excludes of course any reference to dynamical properties which can be computed only by the MD method.