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

Physical Chemistry Chemical Physics : PCCP
Stanislav PařezJadran Vrabec

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.

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Citations

Dec 25, 2015·The Journal of Physical Chemistry. B·Vitaliy SechenyhValentina Shevtsova
Jul 16, 2016·Proceedings of the National Academy of Sciences of the United States of America·Huanshu TanDetlef Lohse
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Aug 17, 2018·The Journal of Chemical Physics·Gabriela Guevara-CarrionJadran Vrabec
Nov 26, 2020·Colloids and Surfaces. B, Biointerfaces·Calvin C L CheungWafa T Al-Jamal
Apr 10, 2021·Physical Review Letters·Yanshen LiDetlef Lohse

Related Concepts

Ethanol
Methanol
Literature
Dispersion
Diffusion Weighted Imaging
Simulation
Research Study

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