Many-fluid Onsager Density Functional Theories for Orientational Ordering in Mixtures of Anisotropic Hard-body Fluids

0323583 - ÚCHP 2011 RIV US eng J - Journal Article
Malijevský, Alexandr - Jackson, G. - Varga, S.
Many-fluid Onsager Density Functional Theories for Orientational Ordering in Mixtures of Anisotropic Hard-body Fluids.
Journal of Chemical Physics. Roč. 129, č. 14 (2008), , , , 144504-1-15. ISSN 0021-9606. E-ISSN 1089-7690
R&D Projects: GA AV ČR IAA400720710
Grant - others:EPSRC(GB) GR/N03358; EPSRC(GB) EP/E016340; JREI(GB) GR/M94427
Institutional research plan: CEZ:AV0Z40720504
Keywords : liquid-crystal phase * isotropic nematic transition * monte-carlo-simulation
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 3.149, year: 2008

Here, we examine MF theories which are developed from the virial theorem and the virial expansion of the Helmholtz free energy of anisotropic fluid mixtures. The use of the decoupling approximation of the pair distribution function at the level of a multicomponent hard-sphere reference system leads to our MF Parsons (MFP) theory of anisotropic mixtures. Alternatively the mapping of the virial coefficients of the hard-body mixtures onto those of equivalent hard-sphere systems leads to our MF Lee (MFL) theory. The description of the isotropic-nematic phase behavior of binary mixtures of hard Gaussian overlap particles is used to assess the adequacy of the four different theories, namely, the original second-virial theory of Onsager, the usual PL one-fluid theory, and the MF theories based on the Lee (MFL) and Parsons (MFP) approaches.
Permanent Link: http://hdl.handle.net/11104/0171496