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Orientational Ordering and Phase Behaviour of Binary Mixtures of Hard Spheres and Hard Spherocylinders.

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    0459544 - ÚCHP 2017 RIV US eng J - Journal Article
    Wu, L. - Malijevský, Alexandr - Jackson, G. - Muller, E.A. - Avendano, C.
    Orientational Ordering and Phase Behaviour of Binary Mixtures of Hard Spheres and Hard Spherocylinders.
    Journal of Chemical Physics. Roč. 143, č. 4 (2015), s. 044906. ISSN 0021-9606. E-ISSN 1089-7690
    R&D Projects: GA ČR(CZ) GA13-02938S
    Grant - others:EPSRC(GB) GR/T17595; EPSRC(GB) GR/N35991; EPSRC(GB) EP/E016340; EPSRC(GB) EP/J014958; JREI(GB) GR/M94426
    Institutional support: RVO:67985858
    Keywords : phase behaviour * liquid crystals * hard spheres
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 2.894, year: 2015

    We study the structure and fluid-phase behaviour of binary mixtures of hard spheres (HSs) and hard spherocylinders (HSCs) in isotropic and nematic states using the NPnAT ensemble Monte Carlo (MC) approach in which the normal component of the pressure tensor is fixed in a system confined between two hard walls. The method allows one to estimate the location of the isotropic-nematic phase transition and to observe the asymmetry in the composition between the coexisting phases, with the expected enhancement of the HSC concentration in the nematic phase. This is in stark contrast with the previously reported MC simulations where a conventional isotropic NPT ensemble was used. We further compare the simulation results with the theoretical predictions of two analytic theories that extend the original Parsons-Lee theory using the one-fluid and the many-fluid approximations [Malijevsky et al., J. Chem. Phys. 129, 144504 (2008)]. In the one-fluid version of the theory, the properties of the mixture are related to an effective one-component HS system, while in the many-fluid theory, the components of the mixtures are represented as separate effective HS particles. The comparison reveals that both the one-and the many-fluid approaches provide a reasonably accurate quantitative description of the mixture including the predictions of the isotropic-nematic phase boundary and degree of orientational order of the HSC-HS mixture.
    Permanent Link: http://hdl.handle.net/11104/0259724

     
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