Influence of mass difference on dynamic properties of isotope mixtures.pdfVIP

Influence of mass difference on dynamic properties of isotope mixtures N. Kiriushcheva1, ∗ and S.V. Kuzmin1 1Department of Applied Mathematics, University of Western Ontario, London, Ontario N6A 5B7, Canada (Dated: February 2, 2008) We present the results of a Molecular Dynamics computer simulations of a two component isotope 3 mixture of Lennard-Jones particles, monodisperse in size but different in masses, at a fixed average 0 density and temperature. We study changes in properties that result from mass heterogeneity, by 0 measuring the pair distribution function, diffusion coefficient, velocity autocorrelation function, non- 2 Gaussian and isotope effect parameters, as functions of the degree of mass difference. Our results show that if static properties are not influenced by a variation of mass variation, the dynamic v properties are significantly affected and even exhibit the presence of “critical” values in the mass o difference. We also demonstrate that our model gives a simple contra example to a recently proposed N a universal scaling law for atomic diffusion in condensed matter [M. Dzugudov, Nature, 381, 137 2 (1996)]. 1 PACS numbers: 05.20.Jj, 61.20.Ja, 66.10.-x 1 v 0 9 2 I. INTRODUCTION 1 1 The aim of this paper is to study, using Molecular Dynamics (MD) computer simulations, the 3 effect of having a mass difference in particles