Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations

The Journal of Chemical Physics
Hiroaki YoshidaL Bocquet

Abstract

In this paper, we explore osmotic transport by means of molecular dynamics (MD) simulations. We first consider osmosis through a membrane and investigate the reflection coefficient of an imperfectly semi-permeable membrane, in the dilute and high concentration regimes. We then explore the diffusio-osmotic flow of a solute-solvent fluid adjacent to a solid surface, driven by a chemical potential gradient parallel to the surface. We propose a novel non-equilibrium MD (NEMD) methodology to simulate diffusio-osmosis, by imposing an external force on every particle, which properly mimics the chemical potential gradient on the solute in spite of the periodic boundary conditions. This NEMD method is validated theoretically on the basis of linear-response theory by matching the mobility with their Green-Kubo expressions. Finally, we apply the framework to more realistic systems, namely, a water-ethanol mixture in contact with a silica or a graphene surface.

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Citations

Mar 30, 2018·Physical Chemistry Chemical Physics : PCCP·Haoyuan Jing, Siddhartha Das
Apr 12, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Yawei LiuDaan Frenkel
Jun 8, 2018·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Patrice Bacchin
May 23, 2019·Chemical Society Reviews·Sophie Marbach, Lydéric Bocquet
May 22, 2017·The Journal of Chemical Physics·Sophie MarbachLydéric Bocquet
May 3, 2020·The Journal of Chemical Physics·S Ramírez-HinestrosaD Frenkel
Aug 6, 2020·The Journal of Chemical Physics·Etienne Mangaud, Benjamin Rotenberg
Mar 10, 2021·The Journal of Chemical Physics·Maziar HeidariRobinson Cortes-Huerto
Jul 4, 2018·The Journal of Physical Chemistry. B·Raja Sampath MaheedharaSiddhartha Das
Oct 12, 2021·The Journal of Physical Chemistry Letters·Xin WangOleg Prezhdo

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