High accuracy Monte Carlo study has been performed in the modified planar Lebwohl Lasher model containing and interaction, where and are second and fourth order Legendre polynomial having three-dimensional spin. Weakly First order Nematic to Isotropic phase transition is observed using this model. Extensive Monte Carlo simulations using Wolff algorithm are performed to investigate the average energy, order parameter, ordering susceptibility, entropy and specific heat near phase transition. Transition temperature is also estimated.
We develop the scaled particle theory to describe the thermodynamic properties and orientation ordering of a binary mixture of hard spheres (HS) and hard spherocylinders (HSC) confined in a disordered porous medium. Using this theory the analytical expressions of the free energy, the pressure and the chemical potentials of HS and HSC have been derived. The improvement of obtained results is considered by introducing the Carnahan-Starling-like and Parsons-Lee-like corrections. Phase diagrams for the isotropic-nematic transition are calculated from the bifurcation analysis of the integral equati…
Phase behavior of liquid crystals is of long-standing interest due to numerous applications, with one of the key issues being how the presence of impurities affects the liquid crystalline order. Here we study the orientational order of 4-cyano-4$^{'}$-pentylbiphenyl (5CB) and 4-cyano-4$^{'}$-hexylbiphenyl (6CB) nematic liquid crystals in the presence of varying concentrations of water and n-hexane molecules serving as impurities, by carrying out both fully atomistic simulations and experiments. Our results reveal that mixing of the impurities (in case of hexane) with the host liquid crystals c…
Orientational dynamics in the isotropic phase of a comb-shaped nematic polymer with mesogenic and functional side groups was studied using the Kerr effect and dielectric spectroscopy. For the first time, it was found that in a mesogenic polymer, in contrast to low-molecular-weight mesogens, the relaxation of the electric birefringence of a melt above the temperature of the nematic-isotropic phase transition can be presented by a sum of several exponential processes, two of which play a decisive role. These main processes replace each other in a temperature range of about fifty degrees. Dielect…
The scaled particle theory is developed for the description of thermodynamical properties of a mixture of hard spheres and hard spherocylinders. Analytical expressions for free energy, pressure and chemical potentials are derived. From the minimization of free energy, a nonlinear integral equation for the orientational singlet distribution function is formulated. An isotropic-nematic phase transition in this mixture is investigated from the bifurcation analysis of this equation. It is shown that with an increase of concentration of hard spheres, the total packing fraction of a mixture on phase…
Nematic liquid crystals exhibit configurations in which the underlying ordering changes markedly on macroscopic length scales. Such structures include topological defects in the nematic phase and tactoids within nematic-isotropic coexistence. We discuss a computational study of inhomogeneous configurations that is based on a field theory extension of the Maier-Saupe molecular model of a uniaxial, nematic liquid crystal. A tensor order parameter is defined as the second moment of an orientational probability distribution, leading to a free energy that is not convex within the isotropic-nematic …
There is now growing evidence of the emergence and biological functionality of liquid crystal features, including nematic order and topological defects, in cellular tissues. However, how such features that intrinsically rely on particle elongation, emerge in monolayers of cells with isotropic shapes is an outstanding question. In this article we present a minimal model of cellular monolayers based on cell deformation and force transmission at the cell-cell interface that explains the formation of topological defects and captures the flow-field and stress patterns around them. By including mech…
We use linear stability analysis to show that an isotropic phase of elongated particles with dipolar flow fields can develop nematic order as a result of their activity. We argue that ordering is favoured if the particles are flow-aligning and is strongest if the wavevector of the order perturbation is neither parallel nor perpendicular to the nematic director. Numerical solutions of the hydrodynamic equations of motion of an active nematic confirm the results. The instability is contrasted to the well-known hydrodynamic instability of an ordered active nematic.
Using overdamped Brownian dynamics simulations we investigate the isotropic-nematic (IN) transition of self-propelled rods in three spatial dimensions. For two well-known model systems (Gay-Berne potential and hard spherocylinders) we find that turning on activity moves to higher densities the phase boundary separating an isotropic phase from a (nonpolar) nematic phase. This active IN phase boundary is distinct from the boundary between isotropic and polar-cluster states previously reported in two-dimensional simulation studies and, unlike the latter, is not sensitive to the system size. We th…
