Nematic-smectic transition of parallel hard spheroellipsoids

Autor(en)

Franz J. Vesely

Abstrakt

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 z 0 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 z 0/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, z 0/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.

Organisation(en)

Computergestützte Physik und Physik der Weichen Materie

Journal

Journal of Chemical Physics

Band

141

Anzahl der Seiten

6

ISSN

0021-9606

DOI

https://doi.org/10.1063/1.4892378

Publikationsdatum

08-2014

Peer-reviewed

Ja

ÖFOS 2012

103006 Chemische Physik, 103029 Statistische Physik

Schlagwörter

Link zum Portal

https://ucrisportal.univie.ac.at/de/publications/6bf21c8d-0165-4e25-b283-9df5a74acdea