Beyond Bulk Gay-Berne fluids: An outlook on mesogenic mixtures with molecular dynamics simulations

Abstract

In this review, we focus on heterogeneous, thermotropic liquid crystal (LC) mixtures our group has studied with molecular dynamics (MD) simulations. Systems considered include: (1) binary LC mixtures, (2) colloidal inclusions in a mesogenic solvent, and (3) confined mesogenic samples. An extension of the Gay-Berne model is provided to treat the mixtures investigated. Our findings are contextualized to calamitic and discotic LC systems. Structural properties of the mesogenic solvent are probed using the Maier-Saupe (nematic) order parameter. Representative snapshots from MD simulations are used to corroborate phase phenomenology. Topological defects are treated in the presence of colloidal inclusions and in confined samples. The effect of solvent flow on the behavior of topological defects is also assessed. These LC mixtures are of interest in the area of applied materials: aside from their rich mesophase behavior, these systems provide a promising platform for molecular self-assembly and organization.