Relation between self-diffusion coefficients and pair correlation entropies for fluids of particles interacting through inverse power potentials

The purpose of the present work is to calculate the pair and triplet correlation entropies and the self-diffusion coefficients for fluids of particles interacting through inverse power potentials and to investigate whether there is a relation between the two. Rosenfeld has proposed a semi-empirical 'universal' relationship for dimensionless transport coefficients in dense fluids as a function of excess entropy. The idea of configurational entropy scaling, on the other hand, has also been proposed in recent article by Dzugutov [Nature 381 (1996) 137]. We calculate the configurational entropy and self-diffusion coefficient for model liquids using a molecular dynamics method with 4th, 6th, 9th, and 12th inverse power potentials to clarify these two scaling laws. (C) 2002 Elsevier Science B.V. All rights reserved.