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Volume 29 (1–4) 2023, 45–55

Isomorph Scaling of Hard Sphere and Lennard-Jones Fluids

Heyes D.M. 1*, Pieprzyk S. 2, Brańka A.C. 2

1 Royal Holloway, University of London
Department of Physics
Egham, Surrey TW20 0EX, United Kingdom
E-mail: david.heyes@rhul.ac.uk

2 Institute of Molecular Physics
Polish Academy of Sciences
M. Smoluchowskiego 17, 60-179 Poznań, Poland

Received:

Received: 8 November 2023; in final form: 12 November 2023; accepted: 13 November 2023; published online: 3 December 2023

DOI:   10.12921/cmst.2023.0000026

Abstract:

The transport coefficients of model monatomic fluids are explored within the context of isomorph theory. An extension of our previous study in this field to the thermal conductivity of Lennard-Jones (LJ) fluids is reported here. The relationship to and comparisons with the behavior of the LJ system and those of hard spheres (HS), which form perfect isomorphs at all densities are made. The HS and LJ transport coefficients obtained by MD simulations when scaled by so-called macroscopic (‘isomorph’) units, and the density is scaled by the freezing density, form curves which are extremely similar, and in near quantitative agreement apart from close to freezing in most cases. It is shown that to a large extent the excellent ‘isomorph’ scaling of the transport coefficients exhibited by the LJ system, even at low densities, can be traced back to the dominance of the repulsive part of this potential for these dynamical quantities, which can reasonably accurately be accounted for by the scaling behavior of hard spheres. Numerical support for this conclusion using molecular dynamics data for the HS and LJ model fluids is presented.

Key words:

isomorphs, Molecular Dynamics simulation, monatomic fluids, transport coefficients

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