Recent Progress in the Simulation of Classical Fluids

Abstract

This chapter is written with the same motivation as the two earlier reviews by Hansen and ourselves [6.1,2], namely to present simulation work in the domain of classical fluids. The present review considers developments from mid 1984 onwards. In spite of the nearly exponential increase of number of publications in this field, we have attempted to give account of simulation work on the same topics previously considered in [6.1,2], the most important being simple fluids, molecular fluids, solutions and interface phenomena. It was obviously not possible to describe in detail the enormous amount of work on complex molecules and for some specific cases we had to limit ourselves to just mentioning the references. Also, several topics, lying at the frontier of the field, as for instance adsorption phenomena or quantum processes in liquids have been omitted for reasons of space limitation. Several books dealing with simulation methods have been published recently (a complete list is given in Chap. 1). Here we mention the excellent book of Allen and Tildesley [6.3] which is closest to the matter considered in this chapter. The chapter is divided into eight sections: the first four (written by D.L.) deal with simple monatomic systems and the last four (written by J.J.W.) with molecular (anisotropic) systems. Section 6.1 describes some new improvements of the MC methods. Simple monatomic fluids and Coulomb systems are considered in Sects. 6.2,3, respectively, and inhomogeneous simple fluids in Sect. 6.4. Section 6.5 is devoted to molecular model systems and Sect. 6.6 to molecular systems interacting with realistic potentials. The simulations of solutions, with special emphasis on aqueous solutions, are reviewed in Sect. 6.7 and molecular interfaces arc treated in Sect. 6.8.