Krypton and the fundamental flaw of the Lennard-Jones Potential

Pruteanu, CG ORCID: https://orcid.org/0000-0001-6586-4115, Loveday, JS ORCID: https://orcid.org/0000-0003-3985-9982, Ackland, GJ and Proctor, JE ORCID: https://orcid.org/0000-0003-3639-8295 2022, 'Krypton and the fundamental flaw of the Lennard-Jones Potential' , The Journal of Physical Chemistry Letters, 13 (35) , pp. 8284-8289.

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Abstract

We have performed a series of neutron scattering experiments on supercritical krypton. Our data and analysis allow us to characterize the Frenkel line crossover in this model monatomic fluid. The data from our measurements was analyzed using Empirical Potential Structure Refinement to determine the short- and medium-range structure of the fluids. We find evidence for several shells of neighbors which form approximately concentric rings of density about each atom. The ratio of second to first shell radius is significantly larger than in any crystal structure. Modeling krypton using a Lennard-Jones potential is shown to give significant errors, notably that the liquid is overstructured. The true potential appears to be longer ranged and with a softer core than the 6–12 powerlaws permit.

Item Type: Article
Schools: Schools > School of Computing, Science and Engineering
Journal or Publication Title: The Journal of Physical Chemistry Letters
Publisher: American Chemical Society
ISSN: 1948-7185
Funders: H2020 European Research Council
SWORD Depositor: Publications Router
Depositing User: Publications Router
Date Deposited: 14 Sep 2022 13:32
Last Modified: 14 Sep 2022 13:32
URI: https://usir.salford.ac.uk/id/eprint/64847

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