Mixtures of discotic and spherical soft particles: de-mixing, liquid crystal behaviour and relative solubility

Liquid crystals (LC) mixtures are ubiquitous in all real-life applications of LCs. This is due to the need of modulating the macroscopic properties of the LC phase used in specific devices. However, mixing particles of different shapes, not to mention different strength of interaction, often results in de-mixing (phase separation) with the formation of one phase rich in one type of particles separated from the other phase. In this work we investigate the phase behaviour of mixtures of discotic Gay-Berne (GB) particles with spherical Lennard-Jones (LJ) particles using molecular dynamics (MD) simulations. We have considered compositions ranging from the pure GB system up to a GB mole fraction of 0.1 and we have studied the systems at constant volume as a function of the temperature keeping all systems at the same packing fraction. We observe an interesting behaviour where GB-rich systems undergo a nematic-to-isotropic transition, with decreasing transition temperature as the fraction of LJ solutes is increased, keeping a single phase with a relatively large amount of LJ particles dissolved. Lowering the temperature eventually results in a phase separated hexagonal columnar in coexistence with an isotropic phase. In contrast, for LJ-rich systems the de-mixing occurs together with the transition to the nematic phase and the transition point raises again close to the values observed for the pure GB. A clear correlation is also observed between the orientational order parameter of the LC phase and the solubility of LJ particles within the LC phase itself. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

In this study, the phase behavior of mixtures of discotic Gay-Berne (GB) particles with spherical Lennard-Jones (LJ) particles was investigated using molecular dynamics simulations. It was observed that the GB-rich systems undergo a nematic-to-isotropic transition as the fraction of LJ solutes is increased, leading to phase separation. On the other hand, for LJ-rich systems, mixing and the transition to the nematic phase occur simultaneously. There is also a clear correlation between the orientational order parameter of the LC phase and the solubility of LJ particles within the LC phase.