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Orientational Ordering and Phase Behaviour of Binary Mixtures of Hard Spheres and Hard Spherocylinders.
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SYSNO ASEP 0459544 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Orientational Ordering and Phase Behaviour of Binary Mixtures of Hard Spheres and Hard Spherocylinders. Author(s) Wu, L. (GB)
Malijevský, Alexandr (UCHP-M) RID, ORCID, SAI
Jackson, G. (GB)
Muller, E.A. (GB)
Avendano, C. (GB)Source Title Journal of Chemical Physics. - : AIP Publishing - ISSN 0021-9606
Roč. 143, č. 4 (2015), s. 044906Number of pages 14 s. Language eng - English Country US - United States Keywords phase behaviour ; liquid crystals ; hard spheres Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects GA13-02938S GA ČR - Czech Science Foundation (CSF) Institutional support UCHP-M - RVO:67985858 UT WOS 000358929100069 EID SCOPUS 84938328696 DOI 10.1063/1.4923291 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2017
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