Effect of orientational restriction on monolayers of hard ellipsoids Articles uri icon

authors

  • VARGA, SZABOLCS
  • MARTINEZ RATON, YURI
  • VELASCO, ENRIQUE
  • BAUTISTA CARBAJAL, GUSTAVO
  • ODRIOZOLA, GERARDO

publication date

  • February 2016

start page

  • 4547

end page

  • 4556

issue

  • 6

volume

  • 18

international standard serial number (ISSN)

  • 1463-9076

electronic international standard serial number (EISSN)

  • 1463-9084

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.

keywords

  • monte carlo method; phase transitions; capillary nematization; oblate ellipsoids; fluid interfaces; liquid crystals; empty liquid; rod fluids; order; simulation