We study the effect of molecular dipole strength on the polymorphism of smectic A liquid crystals using computer simulations and density functional theory. We find, for a system of polar Gay–Berne particles with an off-centre axial dipole, a change in molecular organisation from non interdigitated to interdigitated (SAd) structure.

We have investigated with extensive Monte Carlo simulations in the isothermal isobaric ensemble a system of N = 8192 elongated attractive–repulsive biaxial Gay–Berne (GB) particles. We have found a uniaxial and biaxial nematic and a biaxial orthogonal smectic phase in this thermotropic model system.

We investigate the thermotropic liquid crystal phases formed in a system of biaxial discotic mesogenic Gay-Berne particles with strong in-plane interactions when the attractive and repulsive biaxialities have the same or the opposite sign. We find that a biaxial nematic phase is obtained when the shape and well depth anisotropies have the same sign while we do not observe a columnar phase.

We investigate the effect of an external field on transitions and structural organization in systems of Gay-Berne (GB) particles devoid of a nematic phase in zero field. We consider GB particles both without and with a transverse dipole and observe the induction of nonspontaneous nematic and other modifications of the orientational and positional order.

A biaxial version of the Gay-Beme potential used to model uniaxial anisotropic molecules is developed. This novel biaxial potential can be used to deal with molecules with different attractive and repulsive contributions along their three axes. The Gay-Berne (GB) [l] potential can be regarded as an anisotropic and shifted version of the Lennard-Jones 6-12 (LJ) interaction suitable for uniaxial ...

We investigate the possibility of forming a tilted smectic liquid crystal phase by suitably positioning two permanent dipoles in a rodlike molecule. We show, using Monte Carlo simulations, that a tilted smectic is formed from ellipsoidal Gay-Berne particles with two off-center outboard dipoles when these are directed along or at 60 degrees from the rod axis where they are located, but not when ...