Isomorph Scaling of Hard Sphere and Lennard-Jones Fluids

• Autorzy: Heyes David M. , Pieprzyk Sławomir , Brańka Arkadiusz C.

Identyfikatory

DOI

10.12921/cmst.2023.0000026

• Języki publikacji: EN

Abstrakty

EN

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 socalled 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.

Słowa kluczowe

EN

isomorphs; transport coefficients; monatomic fluids; molecular dynamics simulation

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2023
• Tom: Vol. 29, No. 1-4
• Strony: 45--55
• Opis fizyczny: Bibliogr. 49 poz., rys.

Twórcy

autor

Heyes David M.

• Royal Holloway, University of London Department of Physics Egham, Surrey TW20 0EX, United Kingdom

autor

Pieprzyk Sławomir

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

autor

Brańka Arkadiusz C.

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

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Uwagi

Opracowanie rekordu ze środków MNiSW, umowa nr SONP/SP/546092/2022 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2024).