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
Artikel, Bibliographie
Kurzbeschreibung (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.
| Typ des Eintrags: | Artikel |
|---|---|
| Erschienen: | 2021 |
| Autor(en): | Heier, Michaela ; Diewald, Felix ; Müller, Ralf ; Langenbach, Kai ; Hasse, Hans |
| Art des Eintrags: | Bibliographie |
| Titel: | Adsorption of Binary Mixtures of the Lennard-Jones Truncated and Shifted Fluid on Planar Walls |
| Sprache: | Englisch |
| Publikationsjahr: | Oktober 2021 |
| Verlag: | American Chemical Society |
| Titel der Zeitschrift, Zeitung oder Schriftenreihe: | Journal of Chemical & Engineering Data |
| Jahrgang/Volume einer Zeitschrift: | 66 |
| (Heft-)Nummer: | 10 |
| DOI: | 10.1021/acs.jced.1c00350 |
| URL / URN: | https://pubs.acs.org/doi/10.1021/acs.jced.1c00350 |
| Kurzbeschreibung (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. |
| Fachbereich(e)/-gebiet(e): | 13 Fachbereich Bau- und Umweltingenieurwissenschaften 13 Fachbereich Bau- und Umweltingenieurwissenschaften > Fachgebiete der Mechanik 13 Fachbereich Bau- und Umweltingenieurwissenschaften > Fachgebiete der Mechanik > Fachgebiet Kontinuumsmechanik |
| Hinterlegungsdatum: | 03 Mai 2022 09:36 |
| Letzte Änderung: | 03 Mai 2022 09:36 |
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