Details

Autor(en) / Beteiligte

• Heier, Michaela
• Diewald, Felix
• Müller, Ralf
• Langenbach, Kai
• Hasse, Hans

Titel

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

Ist Teil von

• Journal of chemical and engineering data, 2021-10, Vol.66 (10), p.3722-3734

Ort / Verlag

American Chemical Society

Erscheinungsjahr

2021

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.