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MD Simulations of Diffusivities in Methanol‐n‐hexane Mixtures Near the Liquid‐liquid Phase Splitting Region
Author(s) -
Krishna R.,
van Baten J. M.
Publication year - 2006
Publication title -
chemical engineering and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.403
H-Index - 81
eISSN - 1521-4125
pISSN - 0930-7516
DOI - 10.1002/ceat.200500376
Subject(s) - thermal diffusivity , thermodynamics , chemistry , hexane , methanol , diffusion , phase (matter) , binary number , liquid phase , chromatography , physics , organic chemistry , arithmetic , mathematics
Molecular Dynamics (MD) simulations have been carried out to determine the self‐diffusivities in binary mixtures of methanol and n‐hexane with varying compositions at four different temperatures of 303.15 K, 307.7 K, 310.7 K, and 313.15 K. The Darken relation was used to determine both the Fick diffusivity and the Maxwell‐Stefan diffusivity. The values of the Fick diffusivity obtained from the simulations are in very good agreement with published experimental data of Clark and Rowley [17]. These diffusivities approach zero near composition regions where liquid‐liquid phase splitting occurs. On the other hand, the Maxwell‐Stefan diffusivity is well‐behaved and appears to be practically insensitive to the complex thermodynamics.