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Pressure-tensor method evaluation of the interfacial tension between Gay–Berne isotropic fluid and a smooth repulsive wall
Jagroop Kaur,Debabrata Deb
Soft Matter Pub Date : 10/27/2021 00:00:00 , DOI:10.1039/D1SM01293B
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
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