Issue 46, 2021

Pressure-tensor method evaluation of the interfacial tension between Gay–Berne isotropic fluid and a smooth repulsive wall

Abstract

The interfacial properties of a confined thermotropic liquid crystalline material are investigated using a molecular dynamics simulation technique. The pairwise interaction among the soft ellipsoidal particles is modeled by the Gay–Berne (GB) potential. The GB ellipsoids are confined by two soft, smooth, repulsive walls defined by the Weeks–Chandler–Andersen (WCA) potential. The aperiodic confinement due to walls makes the system mechanically anisotropic. Hence using the pressure-tensor method, the interfacial tension Image ID:d1sm01293b-t1.gif of an interface between the bulk isotropic (I) phase and WCA wall at various number densities (ρ) is calculated. From the pressure tensor and orientational order profiles, the arrangement of ellipsoids in the bulk and the vicinity of the wall is determined. The effect of system size and the wall–particle interaction strength (εW) on Image ID:d1sm01293b-t2.gif is also analyzed by varying the system size and εW.

Graphical abstract: Pressure-tensor method evaluation of the interfacial tension between Gay–Berne isotropic fluid and a smooth repulsive wall

Article information

Article type
Paper
Submitted
07 Sep 2021
Accepted
22 Oct 2021
First published
27 Oct 2021

Soft Matter, 2021,17, 10566-10579

Pressure-tensor method evaluation of the interfacial tension between Gay–Berne isotropic fluid and a smooth repulsive wall

J. Kaur and D. Deb, Soft Matter, 2021, 17, 10566 DOI: 10.1039/D1SM01293B

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