Effect of orientational restriction on monolayers of hard ellipsoids

S. Varga, Yuri Martínez-Ratón, Enrique Velasco, Gustavo Bautista-Carbajal, Gerardo Odriozola

Research output: Contribution to journalArticle

6 Citations (Scopus)

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, while it behaves similar to that of hard ellipses in the freely rotating case. Solid phases can be realised by lower surface coverage due to the out-of-plane orientation freedom for both oblate and prolate shapes.

Original languageEnglish
Pages (from-to)4547-4556
Number of pages10
JournalPhysical Chemistry Chemical Physics
Volume18
Issue number6
DOIs
Publication statusPublished - 2016

Fingerprint

Phosmet
ellipsoids
Monolayers
constrictions
confining
ellipses
Hard disk storage
destabilization
replicas
solid phases
computerized simulation
Phase transitions
scaling
cross sections
Computer simulation

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

Varga, S., Martínez-Ratón, Y., Velasco, E., Bautista-Carbajal, G., & Odriozola, G. (2016). Effect of orientational restriction on monolayers of hard ellipsoids. Physical Chemistry Chemical Physics, 18(6), 4547-4556. https://doi.org/10.1039/c5cp05702g

Effect of orientational restriction on monolayers of hard ellipsoids. / Varga, S.; Martínez-Ratón, Yuri; Velasco, Enrique; Bautista-Carbajal, Gustavo; Odriozola, Gerardo.

In: Physical Chemistry Chemical Physics, Vol. 18, No. 6, 2016, p. 4547-4556.

Research output: Contribution to journalArticle

Varga, S, Martínez-Ratón, Y, Velasco, E, Bautista-Carbajal, G & Odriozola, G 2016, 'Effect of orientational restriction on monolayers of hard ellipsoids', Physical Chemistry Chemical Physics, vol. 18, no. 6, pp. 4547-4556. https://doi.org/10.1039/c5cp05702g
Varga, S. ; Martínez-Ratón, Yuri ; Velasco, Enrique ; Bautista-Carbajal, Gustavo ; Odriozola, Gerardo. / Effect of orientational restriction on monolayers of hard ellipsoids. In: Physical Chemistry Chemical Physics. 2016 ; Vol. 18, No. 6. pp. 4547-4556.
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