We study nematic equilibria on a square with tangent Dirichlet conditions on the edges, in three different modelling frameworks: (i) the off-lattice Hard Gaussian Overlap and Gay–Berne models; (ii) the lattice-based Lebwohl–Lasher model; and the (iii) two-dimensional Landau-de Gennes model. We compare the modelling predictions, identify regimes of agreement and in the Landaude Gennes case, find...

We present a Monte Carlo simulation study of the phase behaviour and molecular organizations observed in a system of nanoparticles constituted by a central spherical core with attached mesogenic groups, which we model with a set of suitable Gay-Berne units connected by flexible spacers. We show that the choice of radial or tangential orientation of the attached mesogenic groups with respect to ...

We have investigated energy transfer between solute molecules in systems of discotic Gay-Berne molecules forming columnar as well as isotropic and nematic mesophases, employing computer experiments that combine Monte Carlo simulations of the phase structure and a stochastic approach to the transfer. The time-dependent excitation probability and the mean square displacement of the initial excita...

We present a Monte Carlo molecular simulation method that calculates the helical twisting power of a chiral molecule by sampling intermolecular torques. The approach is applied to an achiral nematic liquid crystalline system, composed of Gay-Berne particles, that is doped with chiral molecules. Calculations are presented for six chiral dopant molecules and the results show a good correlation wi...

Liquid Crystals Publication details, including instructions for authors and subscription information: http://www.informaworld.com/smpp/title~content=t713926090 Non-equilibrium molecular-dynamics measurement of the Leslie coefficients of a Gay-Berne nematic liquid crystal Congmin Wu a; Tiezheng Qian b; Pingwen Zhang a a LMAM, CCSE and School of Mathematical Science, Peking University, Beijing 10...

We derive exact expressions for the forces and torques between biaxial molecules interacting via the RE-squared potential, a recent variant of the Gay-Berne potential. Moreover, efficient routines have been provided for rigid body MD simulations, resulting in 1.6 times speedup compared to the two-point finite difference approach. It has also been shown that the time cost of a MD simulation will...

In this paper, we report a generalised form for the range parameter governing the pair interaction between soft ellipsoidal particles. For non-equivalent uniaxial particles, we extend the Berne-Pechukas gaussian overlap formalism to obtain an explicit expression for this range parameter. We confirm that this result is identical to that given by an approach that is not widely recognised, based o...