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Article

Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems

1
Department of Physics, Emory University, Atlanta, GA 30322, USA
2
Bristol Centre for Functional Nanomaterials, Tyndall Avenue, Bristol BS8 1TL, UK
3
“Glass and Time”, IMFUFA, Department of Science and Environment, Roskilde University, P.O. Box 260, DK-4000 Roskilde, Denmark
*
Author to whom correspondence should be addressed.
Academic Editor: Sergey A. Khrapak
Molecules 2021, 26(6), 1746; https://doi.org/10.3390/molecules26061746
Received: 14 February 2021 / Revised: 7 March 2021 / Accepted: 9 March 2021 / Published: 20 March 2021
(This article belongs to the Special Issue Thermodynamics and Transport Properties of Fluids)
In the condensed liquid phase, both single- and multicomponent Lennard–Jones (LJ) systems obey the “hidden-scale-invariance” symmetry to a good approximation. Defining an isomorph as a line of constant excess entropy in the thermodynamic phase diagram, the consequent approximate isomorph invariance of structure and dynamics in appropriate units is well documented. However, although all measures of the structure are predicted to be isomorph invariant, with few exceptions only the radial distribution function (RDF) has been investigated. This paper studies the variation along isomorphs of the nearest-neighbor geometry quantified by the occurrence of Voronoi structures, Frank–Kasper bonds, icosahedral local order, and bond-orientational order. Data are presented for the standard LJ system and for three binary LJ mixtures (Kob–Andersen, Wahnström, NiY2). We find that, while the nearest-neighbor geometry generally varies significantly throughout the phase diagram, good invariance is observed along the isomorphs. We conclude that higher-order structural correlations are no less isomorph invariant than is the RDF. View Full-Text
Keywords: Lennard-Jones system; Voronoi structures; Frank-Kasper bonds; icosahedral local order; bond-orientational order; density scaling; excess entropy; isomorph invariance; hidden scale invariance Lennard-Jones system; Voronoi structures; Frank-Kasper bonds; icosahedral local order; bond-orientational order; density scaling; excess entropy; isomorph invariance; hidden scale invariance
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MDPI and ACS Style

Rahman, M.; Carter, B.M.G.D.; Saw, S.; Douglass, I.M.; Costigliola, L.; Ingebrigtsen, T.S.; Schrøder, T.B.; Pedersen, U.R.; Dyre, J.C. Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems. Molecules 2021, 26, 1746. https://doi.org/10.3390/molecules26061746

AMA Style

Rahman M, Carter BMGD, Saw S, Douglass IM, Costigliola L, Ingebrigtsen TS, Schrøder TB, Pedersen UR, Dyre JC. Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems. Molecules. 2021; 26(6):1746. https://doi.org/10.3390/molecules26061746

Chicago/Turabian Style

Rahman, Mahajabin, Benjamin M.G.D. Carter, Shibu Saw, Ian M. Douglass, Lorenzo Costigliola, Trond S. Ingebrigtsen, Thomas B. Schrøder, Ulf R. Pedersen, and Jeppe C. Dyre. 2021. "Isomorph Invariance of Higher-Order Structural Measures in Four Lennard–Jones Systems" Molecules 26, no. 6: 1746. https://doi.org/10.3390/molecules26061746

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