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Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

Heier, Michaela ; Diewald, Felix ; Müller, Ralf ; Langenbach, Kai ; Hasse, Hans (2021)
Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls.
In: Journal of Chemical & Engineering Data, 66 (10)
doi: 10.1021/acs.jced.1c00350
Article, Bibliographie

Abstract

Gas phase adsorption of binary mixtures on planar walls in dispersive systems was studied by molecular dynamics simulations, extending a previous study on the adsorption of pure components. The interactions between all particles, fluid as well as solid, were described by the Lennard-Jones truncated and shifted potential with a cutoff radius of 2.5 σ. Two classes of fluid mixtures were studied: (a) symmetric mixtures, in which the pure components and also their interactions with the wall particles are the same but the unlike fluid− fluid interaction parameter is varied; (b) an asymmetric mixture, in which the dispersive energy of one fluid component was lowered, such that it becomes light-boiling. For the asymmetric mixture, both nonselective walls as well as walls with different selectivity for the two fluid components were investigated. Data on the surface excess, the thickness, and the structure of the adsorbate layer as well as on the selectivity were measured. The results give insight into how adsorption of binary mixtures is influenced by the different dispersive interactions between the fluids and between the fluids and the wall.

Item Type: Article
Erschienen: 2021
Creators: Heier, Michaela ; Diewald, Felix ; Müller, Ralf ; Langenbach, Kai ; Hasse, Hans
Type of entry: Bibliographie
Title: Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls
Language: English
Date: October 2021
Publisher: American Chemical Society
Journal or Publication Title: Journal of Chemical & Engineering Data
Volume of the journal: 66
Issue Number: 10
DOI: 10.1021/acs.jced.1c00350
URL / URN: https://pubs.acs.org/doi/10.1021/acs.jced.1c00350
Abstract:

Gas phase adsorption of binary mixtures on planar walls in dispersive systems was studied by molecular dynamics simulations, extending a previous study on the adsorption of pure components. The interactions between all particles, fluid as well as solid, were described by the Lennard-Jones truncated and shifted potential with a cutoff radius of 2.5 σ. Two classes of fluid mixtures were studied: (a) symmetric mixtures, in which the pure components and also their interactions with the wall particles are the same but the unlike fluid− fluid interaction parameter is varied; (b) an asymmetric mixture, in which the dispersive energy of one fluid component was lowered, such that it becomes light-boiling. For the asymmetric mixture, both nonselective walls as well as walls with different selectivity for the two fluid components were investigated. Data on the surface excess, the thickness, and the structure of the adsorbate layer as well as on the selectivity were measured. The results give insight into how adsorption of binary mixtures is influenced by the different dispersive interactions between the fluids and between the fluids and the wall.

Divisions: 13 Department of Civil and Environmental Engineering Sciences
13 Department of Civil and Environmental Engineering Sciences > Mechanics
13 Department of Civil and Environmental Engineering Sciences > Mechanics > Continuum Mechanics
Date Deposited: 03 May 2022 09:36
Last Modified: 03 May 2022 09:36
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