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Yoshida H, Marbach S, Bocquet L. Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations. J Chem Phys. 2017;146(19):194702doi: 10.1063/1.4981794.
Yoshida, H., Marbach, S., & Bocquet, L. (2017). Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations. The Journal of chemical physics, 146(19), 194702. https://doi.org/10.1063/1.4981794
Yoshida, Hiroaki, et al. "Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations." The Journal of chemical physics vol. 146,19 (2017): 194702. doi: https://doi.org/10.1063/1.4981794
Yoshida H, Marbach S, Bocquet L. Osmotic and diffusio-osmotic flow generation at high solute concentration. II. Molecular dynamics simulations. J Chem Phys. 2017 May 21;146(19):194702. doi: 10.1063/1.4981794. PMID: 28527431.
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J Chem Phys. 2017 May 21;146(19):194702. doi: 10.1063/1.4981794.

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

The Journal of chemical physics

Hiroaki Yoshida, Sophie Marbach, Lydéric Bocquet

Affiliations

  1. LPS, UMR CNRS 8550, Ecole Normale Supérieure, 24 Rue Lhomond, 75005 Paris, France.

PMID: 28527431 DOI: 10.1063/1.4981794

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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