Nematic-smectic transition of parallel hard spheroellipsoids.

Abstract

Spheroellipsoids are truncated ellipsoids with spherical end caps. If gradients are assumed to change smoothly at the junction of body and cap, the truncation height z0 determines the geometry uniquely. The resulting model particle has only two shape parameters, namely, the aspect ratio c/a of the basic ellipsoid and the cutoff z0/a. These two parameters can be tuned to yield a continuous transformation between a pure ellipsoid and a spherocylinder. Since parallel hard spherocylinders display a nematic-smectic A phase transition, while ellipsoids do not, the influence of the particle shape on the possibility of a smectic phase may be investigated. A density functional analysis is used to detect the dividing line, in the (c/a, z0/a) plane, between the presence and absence of the N-S transition. Since spheroellipsoids may be useful as generic model particles for anisotropic molecules, we provide a computationally efficient overlap criterion for a pair in a general, non-parallel configuration.