Jump to main content
Jump to site search

Issue 11, 2013
Previous Article Next Article

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

Author affiliations

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

Back to tab navigation

Publication details

The article was received on 26 Oct 2012, accepted on 09 Jan 2013 and first published on 10 Jan 2013


Article type: Paper
DOI: 10.1039/C3CP43785J
Citation: Phys. Chem. Chem. Phys., 2013,15, 3985-4001
  •   Request permissions

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

    S. Pa<img border="0" src="http://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

Search articles by author

Spotlight

Advertisements