Effect of orientational restriction on monolayers of hard ellipsoids

Physical Chemistry Chemical Physics : PCCP
Szabolcs VargaGerardo Odriozola

Abstract

The effect of out-of-plane orientational freedom on the orientational ordering properties of a monolayer of hard ellipsoids is studied using the Parsons-Lee scaling approach and replica exchange Monte Carlo computer simulation. Prolate and oblate ellipsoids exhibit very different ordering properties, namely, the axes of revolution of prolate particles tend to lean out, while those of oblate ones prefer to lean into the confining plane. The driving mechanism of this is that the particles try to maximize the available free area on the confining surface, which can be achieved by minimizing the cross section areas of the particles with the plane. In the lack of out-of-plane orientational freedom the monolayer of prolate particles is identical to a two-dimensional hard ellipse system, which undergoes an isotropic-nematic ordering transition with increasing density. With gradually switching on the out-of-plane orientational freedom the prolate particles lean out from the confining plane and destabilisation of the in-plane isotropic-nematic phase transition is observed. The system of oblate particles behaves oppositely to that of prolates. It corresponds to a two-dimensional system of hard disks in the lack of out-of-plane freedom, wh...Continue Reading

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Citations

Aug 22, 2016·The Journal of Chemical Physics·M OettelH Hansen-Goos
Aug 20, 2016·Physical Chemistry Chemical Physics : PCCP·Yuri Martínez-RatónEnrique Velasco
Mar 3, 2017·The Journal of Chemical Physics·M KlopotekM Oettel
Jun 13, 2018·Scientific Reports·Gustavo Bautista-CarbajalGerardo Odriozola
Nov 16, 2018·Journal of Chromatography. a·Mark R Schure, Robert S Maier

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