Krypton and the fundamental flaw of the Lennard-Jones Potential

Pruteanu, CG; Loveday, JS; Ackland, GJ; Proctor, JE

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.

Citation

Pruteanu, C., Loveday, J., Ackland, G., & Proctor, J. (2022). Krypton and the fundamental flaw of the Lennard-Jones Potential. Journal of Physical Chemistry Letters, 13(35), 8284-8289. https://doi.org/10.1021/acs.jpclett.2c02004

• Journal Article Type: Article
• Acceptance Date: Aug 22, 2022
• Publication Date: Aug 29, 2022
• Deposit Date: Sep 14, 2022
• Publicly Available Date: Sep 14, 2022
• Journal: The Journal of Physical Chemistry Letters
• Publisher: American Chemical Society
• Volume: 13
• Issue: 35
• Pages: 8284-8289
• DOI: https://doi.org/10.1021/acs.jpclett.2c02004
• Publisher URL: https://doi.org/10.1021/acs.jpclett.2c02004
• Additional Information: Projects : 695527