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Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls

Heier, Michaela ; Diewald, Felix ; Horsch, Martin T. ; Langenbach, Kai ; Müller, Ralf ; Hasse, Hans (2019)
Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls.
In: Journal of Chemical & Engineering Data, 64 (2)
doi: 10.1021/acs.jced.8b00927
Article, Bibliographie

Abstract

A comprehensive molecular dynamics study of gas phase and supercritical fluid adsorption on planar walls in dispersive systems is presented. All interactions in the system are described with the Lennard-Jones truncated and shifted (LJTS) potential with a cutoff radius of 2.5 fluid diameters. The adsorption strength is characterized by the solid−fluid interaction energy and the wall density. Both parameters are varied systematically. The present work extends a previous study in which wetting in the same systems was investigated. Therefore, the contact angles are known for all studied systems. They include cases with total wetting as well as cases with partial wetting. The temperature varies between the triple point and 3 times the critical temperature of the LJTS fluid. For the systems with partial wetting, the adsorption is studied not only up to the saturation pressure but also in the metastable region. For all systems, the surface excess is determined as a function of pressure and temperature. Furthermore, data on the thickness and structure of the adsorbed layers is reported. In some of the systems, prewetting is observed.

Item Type: Article
Erschienen: 2019
Creators: Heier, Michaela ; Diewald, Felix ; Horsch, Martin T. ; Langenbach, Kai ; Müller, Ralf ; Hasse, Hans
Type of entry: Bibliographie
Title: Molecular Dynamics Study of Adsorption of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls
Language: English
Date: 2019
Publisher: American Chemical Society
Journal or Publication Title: Journal of Chemical & Engineering Data
Volume of the journal: 64
Issue Number: 2
DOI: 10.1021/acs.jced.8b00927
URL / URN: https://pubs.acs.org/doi/10.1021/acs.jced.8b00927
Abstract:

A comprehensive molecular dynamics study of gas phase and supercritical fluid adsorption on planar walls in dispersive systems is presented. All interactions in the system are described with the Lennard-Jones truncated and shifted (LJTS) potential with a cutoff radius of 2.5 fluid diameters. The adsorption strength is characterized by the solid−fluid interaction energy and the wall density. Both parameters are varied systematically. The present work extends a previous study in which wetting in the same systems was investigated. Therefore, the contact angles are known for all studied systems. They include cases with total wetting as well as cases with partial wetting. The temperature varies between the triple point and 3 times the critical temperature of the LJTS fluid. For the systems with partial wetting, the adsorption is studied not only up to the saturation pressure but also in the metastable region. For all systems, the surface excess is determined as a function of pressure and temperature. Furthermore, data on the thickness and structure of the adsorbed layers is reported. In some of the systems, prewetting is observed.

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: 04 May 2022 11:49
Last Modified: 04 May 2022 11:49
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