Issue 38, 2021

Isomorphs in nanoconfined liquids


We study in this paper the possible existence of Roskilde-simple liquids and their isomorphs in a rough-wall nanoconfinement. Isomorphs are curves in the thermodynamic phase diagram along which structure and dynamics are invariant in suitable nondimensionalized units. Two model liquids using molecular dynamics computer simulations are considered: the single-component Lennard-Jones (LJ) liquid and the Kob–Andersen binary LJ mixture, both of which in the bulk phases are known to have good isomorphs. Nanoconfinement is implemented by adopting a slit-pore geometry with fcc crystalline walls; this implies inhomogenous density profiles both parallel and perpendicular to the confining walls. Despite this fact and consistent with an earlier study [Ingebrigtsen et al., Phys. Rev. Lett., 2013, 111, 235901] we find that these two nanoconfined liquids have isomorphs to a good approximation. More specifically, we show good invariance along the isomorphs of inhomogenous density profiles, mean-square displacements, and higher-order structures probed using the topological cluster classification algorithm. Our study thus provides an alternative framework for understanding nanoconfined liquids.

Graphical abstract: Isomorphs in nanoconfined liquids

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Article information

Article type
13 Feb 2021
03 Aug 2021
First published
13 Sep 2021
This article is Open Access
Creative Commons BY license

Soft Matter, 2021,17, 8662-8677

Isomorphs in nanoconfined liquids

B. M. G. D. Carter, C. P. Royall, J. C. Dyre and T. S. Ingebrigtsen, Soft Matter, 2021, 17, 8662 DOI: 10.1039/D1SM00233C

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