Tailoring the phase diagram of discotic mesogens

Abstract

The computational modelling of discotic molecules is a central topic in colloid science that is key for the smart design of a broad range of modern functional materials. This work lays out a versatile interaction model capable of exposing the rich mesogenic behaviour of discotics. A single coarse-grained spheroplatelet core framework is employed to generate a variety of pair interaction anisotropy classes, favouring specific relative orientations of the particles (stacked, side-side, crossed, T-shaped). This paves the way for the systematic tailoring of the discotic liquid phase diagram. Monte Carlo simulations are performed for an ensemble of case studies to illustrate the correlation between the topology of the interaction and the formation of stable nematic, smectic and columnar phases, as well as of less common cubatic, uniaxial and biaxial columnar domains.