相关论文: Entropy driven formation of Smectic C in system of…
Using Monte Carlo simulation methods, we explore the role of molecular shape in the phase behavior of liquid crystals and the electroclinic effect. We study a "bent-rod" mesogen shaped like the letter Z, composed of seven soft spheres…
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…
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 report a molecular dynamics simulation demonstrating that the Smectic B crystalline phase (Cr-B), commonly observed in mesogenic systems of anisotropic molecules, can be formed by a system of identical particles interacting via a…
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…
The smectic C (smC) phase represents a unique class of liquid crystal phases characterised by the layered arrangement of molecules with tilted orientations with respect to layer normals. Building upon the real-valued tensorial smectic A…
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…
Using the classical density functional theory of freezing and Monte Carlo computer simulations, we explore the liquid-crystalline phase behavior of hard rectangles on flat and cylindrical manifolds. Moreover, we study the effect of a static…
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 report Monte-Carlo simulation studies of some systems consisting of polar rod-like molecules interacting via a pair potential that exhibit liquid crystal phases, attributed with tilt angles of large magnitude. For theoretical…
We have numerically studied a liquid composed of achiral, bent-shaped molecules built of tangent spheres. The system is known to spontaneously break mirror symmetry, as it forms a macroscopically chiral, twist-bend nematic phase [Phys. Rev.…
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…
We studied equilibrium systems composed of wedge-shaped monodisperse molecules using hard-particle Monte Carlo simulations. Each model molecule was made up of six colinear tangent spheres with linearly decreasing diameters. Thus, the shape…
Computer simulation study of phase transitional behaviour of cholesterol molecules embedded with terminal dipole is reported. In this work, coarse-grained modeling of cholesteric molecules is done to study the influence of the coupled…
Pressure-induced phase transitions of spin-crossover materials were simulated by a Monte Carlo simulation in the constant pressure ensemble for the first time. Here, as the origin of the cooperative interaction, we adopt elastic interaction…
We present a self-consistent field theory (SCFT) of semiflexible (wormlike) diblock copolymers, each consisting of a rigid and a flexible part. The segments of the polymers are otherwise identical, in particular with regard to their…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
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…
We investigated the nematic to smectic transition undergone by parallel hard spherocylinders in the framework provided by the residual multi-particle entropy (RMPE) formalism. The RMPE is defined as the sum of all contributions to the…
We propose a continuum tensorial model for chiral smectic C (SmC$^*$) liquid crystals using a tensor-valued order parameter $\mathbf{Q}$ to describe orientational order and a real-valued order parameter $\delta\rho$ to capture layer…