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Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study
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SYSNO ASEP 0324984 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Non-Lorentz–Berthelot Lennard-Jones Mixtures: A Systematic Study Title Non-Lorentz–Berthelotovy a Lennard-Jones směsy: metodická studie Author(s) Rouha, M. (CZ)
Nezbeda, Ivo (UCHP-M) RID, ORCID, SAISource Title Fluid Phase Equilibria. - : Elsevier - ISSN 0378-3812
Roč. 277, č. 1 (2009), s. 42-48Number of pages 7 s. Language eng - English Country NL - Netherlands Keywords binary mixtures ; lennard-jones fluids ; excess mixing properties Subject RIV CF - Physical ; Theoretical Chemistry R&D Projects 1ET400720409 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) IAA400720802 GA AV ČR - Academy of Sciences of the Czech Republic (AV ČR) CEZ AV0Z40720504 - UCHP-M (2005-2011) UT WOS 000264414900007 DOI 10.1016/j.fluid.2008.11.007 Annotation 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. Workplace Institute of Chemical Process Fundamentals Contact Eva Jirsová, jirsova@icpf.cas.cz, Tel.: 220 390 227 Year of Publishing 2009
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