We present a computer simulation study of binary mixtures of prolate Gay-Berne particles and Lennard-Jones spheres. Results are presented for three such rod-sphere systems which differ from each other only in the interaction between unlike particles. Both the mixing-demixing behavior and the transitions between the isotropic and any liquid crystalline phases are studied for each system, as a fu...

We studied the equilibrium self-assembly of an equimolar mixture uniaxial liquid crystals (LCs) and magnetic nanoparticles (MNPs) using molecular dynamics simulations. The LCs are modeled by ellipsoids interacting via Gay–Berne potential, MNPs represented dipolar soft spheres (DSS). found that show isotropic, nematic, smectic phases when is compressed at a fixed temperature. DSS form chain-like...

We have investigated the possibility of extending the stability range of the biaxial nematic phase by adding an off-centre dipole of various strengths and orientations to elongated biaxial Gay-Berne (GB) mesogens yielding a relatively narrow biaxial nematic (Nbx) phase, and a smectic (Sbx) phase when dipole-less. The effect of dipoles is not easy to predict, and our previous investigations have...

We present a generic model for DNA at the base-pair level. We use a variant of the Gay-Berne potential to represent the stacking energy between the neighboring base pairs. The sugar-phosphate backbones are taken into account by semirigid harmonic springs with a nonzero spring length. The competition between these two interactions and the introduction of a simple geometrical constraint lead to a...

Applications of liquid crystals (LCs) are based on controlling the orientational and translational order of the medium. One important way of control is via confinement. In this work, uniaxial thermotropic LCs confined to nanosized cylindrical cavities are studied using isobaric parallel tempering (PT) Monte Carlo (MC) simulations. The LCs are modeled using the Gay-Berne (4.4, 20.0, 1, 1) (GB) p...

1Department of Surgery, Division of Visceral Surgery and Transplantation, University of Berne, Berne, Switzerland, 2University of Toronto, Dalla Lana School of Public Health, Toronto, Ontario, Canada, and 3Duke Clinical Research Institute, Durham, North Carolina, USA Correspondence to: Professor U. Güller, Department of Surgery, Division of Visceral Surgery and Transplantation, University of Be...

A bidimensional (2D) thermotropic liquid crystal (LC) is investigated with Molecular Dynamics (MD) simulations. The Gay-Berne mesogen parameterization GB(3, 5, 2, 1) used to model a calamitic system. Spatial orientation of the LC samples probed nematic order parameter: sharp isotropic-smectic (I-Sm) transition observed at lower pressures. At higher pressures, I-Sm involves an intermediate phase...

The Gay-Berne (GB) potential has been a popular semiempirical model for describing the short-range intermolecular forces for a wide variety of aspherical molecules, including liquid crystals and anisotropic colloids, with generally small molecular dimensions and low aspect ratios (<5). This study evaluates the parametrization of the GB potential for a high-aspect-ratio (=10) oligomer belonging ...

Classical molecular dynamics simulations have been used to explore the phase diagrams for a family of attractive-repulsive soft-core Gay-Berne models [R. Berardi, C. Zannoni, J. S. Lintuvuori, and M. R. Wilson, J. Chem. Phys. 131, 174107 (2009)] and determine the effect of particle softness, i.e., of a moderately repulsive short-range interaction, on the order parameters and phase behaviour of ...

We have studied a system of discotic particles with a central transverse dipole using Monte Carlo (MC) computer simulations at constant pressure. We have investigated several temperatures corresponding to nematic and columnar liquid crystal phases and determined the molecular and dipolar organizations. Low temperature columnar phases are characterized by local biaxial ordering of dipoles, even ...