Related papers: Smectic ordering of parallel hard spherocylinders:…
Hard spherocylinders (cylinders of length $L$ and diameter $D$ capped at both ends with two hemispheres) provide a suitable model for investigating entropy-driven, mesophase formations in real colloidal fluids that are composed of rigid…
The residual multiparticle entropy (RMPE) of a fluid is defined as the difference, $\Delta s$, between the excess entropy per particle (relative to an ideal gas with the same temperature and density), $s_\text{ex}$, and the pair-correlation…
In this article we consider systems of parallel hard {\it superellipsoids}, which can be viewed as a possible interpolation between ellipsoids of revolution and cylinders. Superellipsoids are characterized by an aspect ratio and an exponent…
We apply a recently proposed density functional for mixtures of parallel hard cylinders, based on Rosenfeld's fundamental measure theory, to study the effect of length-polydispersity on the relative stability between the smectic and…
The phase behavior of the system of parallel rigid triblock copolymers is examined using the second-virial density functional theory. The triblock particle consists of two identical infinitely thin hard rods of finite lengths on the…
Lamellar or smectic phases often have an intricate intralamellar structure that remains scarcely understood from a microscopic viewpoint. In this work, we use molecular dynamics simulations to study the effect of volume exclusion and…
We test the performance of a recently proposed fundamental measure density functional of aligned hard cylinders by calculating the phase diagram of a monodisperse fluid of these particles. We consider all possible liquid crystalline…
We numerically investigate two-dimensional systems of hard rectangles at constant pressure through extensive hard-particle Monte Carlo simulations. We determine the complete phase diagram as a function of packing fraction and aspect ratio,…
We have used Monte Carlo NPT computer simulations to study a system of spherical fan shaped particles made of three hard discs fused along a common diameter. The calculated equation of state indicates a strong, entropy driven, first order…
We study structure and fluid-phase behaviour of a binary mixture of hard spheres (HSs) and hard spherocylinders (HSCs) in isotropic and nematic states using the $NP_nAT$ ensemble Monte Carlo (MC) method in which a normal pressure tensor…
We present the phase diagram of a system of mesogenic top-shaped molecules based on the Parsons- Lee density functional theory and Monte Carlo simulation. The molecules are modeled as a hard spherocylinder with a hard sphere embedded in its…
In recent work we revisited the phase diagram of hard ellipsoids of revolution (spheroids) by means of replica exchange Monte Carlo simulations. This was done by setting random initial configurations, and allows to confirm the formation of…
The phase diagram of a system of monodispersed hard rectangles of size $m\times m k$ on a square lattice is numerically determined for $m=2,3$ and aspect ratio $k= 1,2,\ldots, 7$. We show the existence of a disordered phase, a nematic phase…
In this work a replica exchange Monte Carlo scheme which considers an extended isobaric-isothermal ensemble with respect to pressure is applied to study hard spheres (HS). The idea behind the proposal is expanding volume instead of…
Semiflexible polymers in concentrated lyotropic solution are studied within a bead-spring model by molecular dynamics simulations, focusing on the emergence of a smectic A phase and its properties. We systematically vary the density of the…
Since a rigorous microscopic treatment of a nematic fluid system based on a pairwise interaction potential is immensely complex we had introduced a simple mean field potential which was a modification of the Maier-Saupe potential in a…
In this work the well-known Frenkel-Mulder phase diagram of hard ellipsoids of revolution [Mol. Phys. 55, 1171 (1985)] is revisited by means of replica exchange Monte Carlo simulations. The method provides good sampling of dense systems and…
We investigate the phase behaviour of a two-dimensional colloidal model system of ultra-soft particles on a substrate which varies periodically along one spatial direction. Our calculations are based on mean-field density functional theory…
Recently, a new class of smectic liquid crystal phases (SmCP phases) characterized by the spontaneous formation of macroscopic chiral domains from achiral bent-core molecules has been discovered. We have carried out Monte Carlo simulations…
We carry out Monte Carlo simulations to investigate the effect of molecular shape on liquid-crystal order. In our approach, each model mesogen consists of several soft spheres bonded rigidly together. The arrangement of the spheres may be…