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, 17, 10566-10579 (2021).

DOI: 10.1039/d1sm01293b

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 of an interface between the bulk isotropic (I) phase and WCA wall at various number densities (rho) 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 (epsilon(W)) on is also analyzed by varying the system size and epsilon(W).

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