We present a molecular dynamics study of reentrant nematic phases using the Gay-Berne-Kihara model of a liquid crystal in nanoconfinement. At densities above those characteristic of smectic A phases, reentrant nematic phases form that are characterized by a large value of the nematic order parameter S≃1. Along the nematic director these "supernematic" phases exhibit a remarkably high self-diffu...

We present computer simulations of the Gay-Berne model with a strong terminal dipole. We report the existence of different stable antiferroelectric interdigitated bilayered phases in this model with diverse in-plane organization. The occurrence of these phases depends crucially on the value of the molecular elongation kappa. For kappa=3 we find an interdigitated bilayered smectic-A phase (absen...

We explore with Monte Carlo simulations the NMR ®nding that solutes in special nematic liquid crystal mixtures `feel' zero average electric ®eld gradient FZZ : The simulations involve solute±solvent mixtures of 1000 identical Gay± Berne ellipsoidal particles with added electric quadrupoles of varying strengths placed at particle centres. As long as all quadrupoles are suciently small, FZZ calc...

The authors present a computer simulation study of amphiphilic self-assembly performed using a computationally efficient single-site model based on Gay-Berne [J. Chem. Phys. 74, 3316 (1981)] and Lennard-Jones particles. Molecular dynamics simulations of these systems show that free self-assembly of micellar, bilayer, and inverse micelle arrangements can be readily achieved for a single model pa...

We have performed a Monte Carlo simulation study of a system of ellipsoidal particles with donor± acceptor sites modelling complementary hydrogen-bonding groups in real molecules. We have considered elongated Gay± Berne particles with terminal interaction sites allowing particles to associate and form dimers. The changes in the phase transitions and in the molecular organization and the interpl...

We have investigated the stacking of model bowlic mesogens, and the nematic and columnar liquid crystal phases they form upon cooling– down from an isotropic liquid. Starting from an attractive–repulsive interaction obtained generalising the Gay–Berne pair potential to bowlic shapes, we have performed extensive off–lattice Monte Carlo NPT computer simulations of samples of various sizes: N = 10...

The flexoelectric effect for pear-shaped molecules was studied within NPT Monte Carlo simulations. The asymmetric molecules were modelled by a heterogenic two-site pair potential consisting of rigidly connected Gay-Berne and Lennard-Jones particles, thus giving rise to a steric dipolar moment. The simulation data for order parameters and pair correlation functions were used within a density fun...

We present a simple molecular level model based on Gay-Berne monomers linked by finitely extendable nonlinear elastic potential bonds for describing main chain polymerization in liquid crystals. We apply the model to study the influence that the order of the medium has on the characteristics of the chains obtained. We find that the chains prepared from the nematic are actually straighter than t...

We determine the bifurcation phase diagrams with isotropic (I), uniaxial (N(U)) and biaxial (N(B)) nematic phases for model bent-core mesogens using Onsager-type theory. The molecules comprise two or three Gay-Berne interacting ellipsoids of uniaxial and biaxial shape and a transverse central dipole. The Landau point is found to turn into an I-N(B) line for the three-center model with a large d...

The Gay-Berne (GB) potential has proved highly successful in the simulation of liquid crystal phases, although it is fairly demanding in terms of resources for simulations of large (e.g., N>10(5)) systems, as increasingly required in applications. Here, we introduce a soft-core GB model, which exhibits both liquid crystal phase behavior and rapid equilibration. We show that the Hamiltonian repl...