A Monte Carlo simulation study of a Janus discotic liquid crystal droplet.

The study of discotic liquid crystals (DLCs) under spherical confinement has gained considerable significance due to its relevance in the design and optimization of advanced materials with tailored properties. The unique characteristics of DLC fluids, coupled with confinement within a spherical Janus surface, offer a compelling avenue for exploring novel behaviors and emergent phenomena. In this study, Monte Carlo simulations within the NpT ensemble are employed to investigate the behavior of a DLC fluid confined by a spherical Janus surface. The Janus surface is characterized by distinct hemispheres, with one promoting homeotropic (face-on) anchoring and the other planar (edge-on) anchoring. Our analysis reveals the emergence of two topological defects: one exclusively on the edge-anchoring hemisphere and the other at the boundary of both anchorings. Each topological defect possessing a topological charge ofk= +1/2. We observe that as the temperature transitions the central region of the droplet into a nematic phase, a disclination line forms, linking the two surface defects. By investigating droplets of three different sizes, we confirm that the isotropic-nematic transition is first-order for the larger droplet studied. However, this transition becomes continuous under strong confinement conditions. In contrast, the nematic-columnar transition remains first order even for smaller systems.

Structural properties and ring defect formation in discotic liquid crystal nanodroplets.

In this work, we performedNpTMonte Carlo simulations of a Gay-Berne discotic liquid crystal confined in a spherical droplet under face-on anchoring and fixed pressure. We find that, in contrast to the unbounded system, a plot of the order parameter as function of temperature does not show a clear evidence of a first-order isotropic-nematic transition. We also find that the impossibility of simultaneously satisfy the uniform director field requirement of a nematic phase with the radial boundary conditions, results in the appearance of a ring disclination line as a stress release mechanism in the interior of the droplet. Under further cooling, a columnar phase appears at the center of the droplet.