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Density functional theory for hard uniaxial particles: Complex ordering of pear-shaped and spheroidal particles near a substrate

Schönhöfer, P.W.A.ORCID: 0000-0003-4397-2937, Schröder-Turk, G.E.ORCID: 0000-0001-5093-415X and Marechal, M. (2018) Density functional theory for hard uniaxial particles: Complex ordering of pear-shaped and spheroidal particles near a substrate. The Journal of Chemical Physics, 148 (12).

Link to Published Version: https://doi.org/10.1063/1.5023011
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Abstract

We develop a density functional for hard particles with a smooth uniaxial shape (including non-inversion-symmetric particles) within the framework of fundamental measure theory. By applying it to a system of tapered, aspherical liquid-crystal formers, reminiscent of pears, we analyse their behaviour near a hard substrate. The theory predicts a complex orientational ordering close to the substrate, which can be directly related to the particle shape, in good agreement with our simulation results. Furthermore, the lack of particle inversion-symmetry implies the possibility of alternating orientations in subsequent layers as found in a smectic/lamellar phase of such particles. Both theory and Monte Carlo simulations confirm that such ordering occurs in our system. Our results are relevant for adsorption processes of asymmetric colloidal particles and molecules at hard interfaces and show once again that tapering strongly affects the properties of orientationally ordered phases.

Publication Type: Journal Article
Murdoch Affiliation: School of Engineering and Information Technology
Publisher: American Institute of Physics
Copyright: © 2018 AIP Publishing LLC.
URI: http://researchrepository.murdoch.edu.au/id/eprint/40654
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