Density functional approach was used to study the isotropic- nematic (I-N) transition and calculate the values of freezing parameters of the Gay- Berne liquid crystal model. New direct and pair correlation functions of a molecular fluid with Gay- Berne pair potential were used. These new functions were used in density functional theory as input to calculate the isotropic- nematic transition den...

the model fluids containing hard ellipses (hes) and gay-berne (gb) particles where their center is moving in one dimension and confined between two parallel walls with different interactions are investigated using monte carlo simulation, nvt ensemble. the dependency of fluid pressure with respect to the wall distances is studied. the oscillatory behaviors are seen in this quantity against wall ...

Using results from colloid science we derive interaction potentials for computer simulations of mixtures of soft or hard ellipsoids of arbitrary shape and size. Our results are in many respects reminicent of potentials of the Gay-Berne type but have a well-defined microscopic interpretation and no adjustable parameters. Since our potentials require the calculation of similar variables, the modi...

We present a Deformable Gay–Berne (DGB) pair potential for ellipsoidal particles that allows for dynamic fluctuations in their shape and interaction anisotropy. We investigate the effect that various intrinsic distributions of shape and interaction parameters have on the liquid crystal phases formed in a system of deformable Gay-Berne particles. We show that deformability can stabilise smectic ...

BACKGROUND The relation between the structure of discotic molecules and columnar properties, a crucial point for the realization of new advanced materials, is still largely unknown. A paradigmatic case is that hexa-alkyl-thio substituted triphenylenes present mesogenic behavior while the corresponding azatriphenylenes, similar in shape and chemical structure, but with a different core charge di...

Dynamical heterogeneity in a system of Gay-Berne ellipsoids near its isotropic-nematic (I-N) transition, and also in an equimolar mixture of Lennard-Jones spheres and Gay-Berne ellipsoids in deeply supercooled regime, is probed by the time evolution of non-Gaussian parameters (NGP). The appearance of a dominant second peak in the rotational NGP near the I-N transition signals the growth of pseu...

The phase diagram of the Gay–Berne model with anisotropy parameters k53, k855 has been evaluated by means of computer simulations. For a number of temperatures, NPT simulations were performed for the solid phase leading to the determination of the free energy of the solid at a reference density. Using the equation of state and free energies of the isotropic and nematic phases available in the e...

Non-Equilibrium Molecular Dynamics results for viscous properties are presented for a system of perfectly oriented Gay-Berne particles and compared with those of the AAne Transformation Model and experimental data.

The end-over-end rotational motion of nematic-phase molecules was examined by an isobaric-isothermal molecular-dynamics simulation for a Gay-Berne mesogenic system. The result was compared with the MeierSaupe theory and the previous result obtained from a molecular-dynamics simulation for the same Gay-Berne model at constant volume in order to examine the influence of volume fluctuation on nema...

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.