A density-functional theory study of the confined soft ellipsoid fluid

David Cheung, Friederike Schmid

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

A system of soft ellipsoid molecules confined between two planar walls is studied using classical density-functional theory. Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different Ansätze and the intermolecular interaction is incorporated using two different direct correlation functions (DCF’s). The first is a numerical DCF obtained from simulations of bulk soft ellipsoid fluids and the second is taken from the Parsons–Lee theory. In both the isotropic and nematic phases the numerical DCF gives density and order parameter profiles in reasonable agreement with simulation. The Parsons–Lee DCF also gives reasonable agreement in the isotropic phase but poor agreement in the nematic phase.
LanguageEnglish
Article number9185
Number of pages7
JournalJournal of Chemical Physics
Volume120
Issue number19
DOIs
Publication statusPublished - 15 May 2004

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ellipsoids
Free energy
Density functional theory
density functional theory
Molecules
Fluids
fluids
simulation
free energy
profiles
molecules
interactions

Keywords

  • density functional theory
  • correlation theory
  • free energy
  • nematic liquid crystals

Cite this

Cheung, David ; Schmid, Friederike. / A density-functional theory study of the confined soft ellipsoid fluid. In: Journal of Chemical Physics . 2004 ; Vol. 120, No. 19.
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A density-functional theory study of the confined soft ellipsoid fluid. / Cheung, David; Schmid, Friederike.

In: Journal of Chemical Physics , Vol. 120, No. 19, 9185, 15.05.2004.

Research output: Contribution to journalArticle

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AU - Schmid, Friederike

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AB - A system of soft ellipsoid molecules confined between two planar walls is studied using classical density-functional theory. Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different Ansätze and the intermolecular interaction is incorporated using two different direct correlation functions (DCF’s). The first is a numerical DCF obtained from simulations of bulk soft ellipsoid fluids and the second is taken from the Parsons–Lee theory. In both the isotropic and nematic phases the numerical DCF gives density and order parameter profiles in reasonable agreement with simulation. The Parsons–Lee DCF also gives reasonable agreement in the isotropic phase but poor agreement in the nematic phase.

KW - density functional theory

KW - correlation theory

KW - free energy

KW - nematic liquid crystals

U2 - 10.1063/1.1703522

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