We investigate the self-organization of a binary mixture of similar sized rods and dipolar soft spheres by means of Monte-Carlo simulations. We model interparticle interactions by employing anisotropic Gay-Berne, dipolar and soft-sphere interactions. In the limit of vanishing magnetic moments we obtain a variety of fully miscible liquid crystalline phases including nematic, smectic and lamellar...

We set up a model for discotic liquid crystal dimers and study, by means of Monte Carlo simulations, their phase behaviour and self–assembling properties, in comparison with the simpler monomeric case. Each discotic dimer is described by two oblate Gay–Berne ellipsoids connected by a flexible spacer, modelled by a harmonic “spring” of three different lengths. We find that dimerization in genera...

We study the relation between the chirality of a discotic mesogen and that of the chiral columnar aggregates that they can spontaneously form by self– assembly. We discuss first the different types of chiral columns that can be in principle obtained. We introduce then a simple two–site Gay–Berne dissymmetric molecular model where chirality can be easily varied and perform extensive NPT Monte Ca...

We apply a Monte Carlo polymerization model for Gay-Berne [J. Chem. Phys. 74, 3316 (1981)] monomers that we have recently introduced [J. Chem. Phys. 121, 9123 (2004)] to investigate with computer simulations the effects of nanoconfinement and anchoring type on the structure of the main-chain liquid-crystal polymers formed in thin films, in the presence of several types of surface alignment: par...

A statistical-mechanical theory based upon the method of conditional distribution function has been applied to calculations of the nearest-neighbor (NN) and next NN correlators as well as order parameters. The method takes into account translational and orientational correlations as well as their coupling. Using the dipolar Gay-Berne interaction potential, calculations have been carried out for...

The study of the relationship between a certain molecular structure and the types of liquid crystalline mesophases that can be obtained at given thermodynamic conditions as well as the properties of the mesophases, if any, that are actually formed, is a subject of great current interest. On one hand, there is the fundamental issue of identifying the minimum set of molecular features required fo...

To model a nematic emulsion consisting of a surfactant–coated water droplet dispersed in a nematic host, we performed a molecular dynamics simulation of a droplet immersed in a system of 2048 Gay-Berne ellipsoids in a nematic phase. Strong radial anchoring at the surface of the droplet induced a Saturn ring defect configuration, consistent with theoretical predictions for very small droplets. A...

The simulation of systems of simple particles interacting through a suitable model potential allows the identification of the essential physical features (anisotropy and biaxiality, electrostatic moments etc.) responsible for a certain collective behaviour. Here attractive – repulsive models of the so called Gay-Berne type, that have proved capable of generating nematic, smectic and columnar li...

We report molecular dynamics simulation results for the single particle and collective orientational correlations for Gay–Berne fluid of anisotropy parameters k53 and k855. The following significant results are reported. ~i! The decay of collective orientational relaxation of rank two is found to slow down appreciably while approaching the isotropic–nematic ~I–N! transition. It eventually becom...

We investigate the phase organisation of thermotropic biaxial Gay-Berne (GB) mesogens yielding a biaxial nematic (Nb) phase upon endowing them with a central point dipole. We study the effects of changing the strength and orientation of the dipole on the phase behaviour, and in particular we examine, using molecular dynamics (MD) simulations, the possibility of improving the stability of the Nb...