Molecular Dynamics Simulation of Pervaporation of an Ethanol–Water Mixture on a Hybrid Silicon Oxide Membrane


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Abstract

A molecular-statistical method for simulating the process of pervaporation on hybrid silicon oxide membranes is proposed. This method is a development of the control volume method. Models of three membrane samples with different densities and pore sizes were obtained. These samples were used for the molecular-dynamics simulation of pervaporation of a 95 mol % aqueous solution of ethanol at a temperature of 343 K. It is shown that the membrane is selective with respect to water; the component flow is found to exponentially depend on the pore size.

About the authors

A. V. Klinov

Kazan National Research Technological University

Author for correspondence.
Email: alklin@kstu.ru
Russian Federation, Kazan, 420015

I. P. Anashkin

Kazan National Research Technological University

Email: alklin@kstu.ru
Russian Federation, Kazan, 420015

R. R. Akberov

Kazan National Research Technological University

Email: alklin@kstu.ru
Russian Federation, Kazan, 420015

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