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Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study

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    0324984 - ÚCHP 2009 RIV NL eng J - Journal Article
    Rouha, M. - Nezbeda, Ivo
    Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study.
    [Non-Lorentz–Berthelotovy a Lennard-Jones směsy: metodická studie.]
    Fluid Phase Equilibria. Roč. 277, č. 1 (2009), s. 42-48. ISSN 0378-3812. E-ISSN 1879-0224
    R&D Projects: GA AV ČR 1ET400720409; GA AV ČR IAA400720802
    Institutional research plan: CEZ:AV0Z40720504
    Keywords : binary mixtures * lennard-jones fluids * excess mixing properties
    Subject RIV: CF - Physical ; Theoretical Chemistry
    Impact factor: 1.857, year: 2009

    Binary mixtures of two identical Lennard-Jones fluids with non-Lorentz–Berthelot combining rules have been simulated over the entire concentration range at three state points in order to examine the effect of cross interactions on the mixing properties, excess volumes and enthalpies, and partial molar volumes, and on the structure. Various combinations of deviations, in both the energy and size cross parameters, from the Lorentz–Berthelot rule, have been considered and the results analyzed using a recently proposed method based on the Tikhonov regularization. It is found that the most important is the size cross parameter and that by varying the combining rules a variety of qualitatively different behavior can be produced including, e.g., a minimum in the partial molar volumes observed otherwise only in complex mixtures of associating fluids; occurrence of this minimum seems to be associated with changes in the second coordination shell as witnessed by the pair correlation function.

    Binární směs dvou identických Lannard-Jonesových kapalin s non-Lorentz–Berthelotovým kombinačním pravidlem byla simulována přes celý rozsah koncentrací a byl studován jeho vliv na směšovací vlastnosti. Bylo zjištěno, že největší vliv má křížový velikostní parametr a že jeho změnami lze docílit dokonce i kvalitativní změnu vlastností směsi.
    Permanent Link: http://hdl.handle.net/11104/0172552

     
     
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