Isotropic-nematic interface of soft spherocylinders

Abstract

The isotropic-nematic interface of a simple model of liquid-crystal molecules has been investigated using computer simulation, and by numerical minimization of the Onsager free-energy functional. The molecules are represented by long spherocylindrical particles interacting via the Kihara potential. The agreement between simulation and theory is excellent, apart from the bulk coexistence densities which are over estimated by the theory. Planar alignment of the molecules at the interface is preferred in all cases. The number density profile is found to vary monotonically, both in simulation and in theory. Biaxiality of the molecular orientational distribution near the interface is demonstrated.

Isotropic-nematic interfaces of hard-rod fluids

“…For a given value of N, equation (11) constitutes N +1 coupled nonlinear integral equations for the N +1 unknowns ρ k (z, θ ), (k = 0, 1, · · · N ). This set of equations can be solved numerically on a (z, θ ) grid, e.g.…”

“…However, these findings are in disagreement with the claims in [8], where a refinement of the spatial grid yields a higher value for γ and a nonmonotonic density profile. In order to study the effect of interfacial biaxiality we consider the Euler-Lagrange equations (11) for N = 1, which we write as…”

Computer simulations of soft repulsive spherocylinders

“…The computational model is appealing due to its relative cheapness but in this paper is shown to be rich in phase behaviour, exhibiting both the nematic and smectic liquid crystalline phases. In addition the short-range nature of this potential makes it highly suitable for use in parallel domain decomposition algorithms [14,15], which can provide for the simulation of extremely large systems [16] of mesogenic molecules.…”

Spatial Order in Liquid Crystals: Computer Simulations of Systems of Ellipsoids

“…Recently, a number studies have been devoted to the interface between the nematic and the isotropic phase in Gay-Berne fluids [108] and fluids of spherocylinders [110] or ellipsoids [109,111,112]. They reveal among other a rather intriguing capillary wave spectrum.…”

“…Therefore, a growing number of simulations are devoted to the study of model nematics at surfaces [93,94,95,96,97,98,99,100,101,102,103,104,105,106,107]. and interfaces [108,109,110,111,112] or in thin films [24,25,113,114,115,116,117,118].…”