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Issue 11, 2013
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Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems

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Abstract

Mutual diffusion is investigated by means of experiment and molecular simulation for liquid mixtures containing water + methanol + ethanol. The Fick diffusion coefficient is measured by Taylor dispersion as a function of composition for all three binary subsystems under ambient conditions. For the aqueous systems, these data compare well with literature values. In the case of methanol + ethanol, experimental measurements of the Fick diffusion coefficient are presented for the first time. The Maxwell–Stefan diffusion coefficient and the thermodynamic factor are predicted for the ternary mixture as well as its binary subsystems by molecular simulation in a consistent manner. The resulting Fick diffusion coefficient is compared to present measurements and that obtained from the classical simulation approach, which requires experimental vapor–liquid equilibrium or excess enthalpy data. Moreover, the self-diffusion coefficients and the shear viscosity are predicted by molecular dynamics and are favorably compared to experimental literature values. The presented ternary diffusion data should facilitate the development of aggregated predictive models for diffusion coefficients of polar and hydrogen-bonding systems.

Graphical abstract: Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems

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Article information


Submitted
26 Oct 2012
Accepted
09 Jan 2013
First published
10 Jan 2013

Phys. Chem. Chem. Phys., 2013,15, 3985-4001
Article type
Paper

Mutual diffusion in the ternary mixture of water + methanol + ethanol and its binary subsystems

S. Pa<img border="0" src="https://www.rsc.org/images/entities/char_0072_0306.gif" alt="[r with combining breve]" xmlns="http://www.rsc.org/schema/rscart38" />ez, G. Guevara-Carrion, H. Hasse and J. Vrabec, Phys. Chem. Chem. Phys., 2013, 15, 3985
DOI: 10.1039/C3CP43785J

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