Journal article
Gas Adsorption and Interfacial Tension with Classical Density Functional Theory
Department of Chemical and Biochemical Engineering, Technical University of Denmark1
KT Consortium, Department of Chemical and Biochemical Engineering, Technical University of Denmark2
CERE – Center for Energy Ressources Engineering, Department of Chemical and Biochemical Engineering, Technical University of Denmark3
A classical density functional theory (DFT) that reduces to the perturbed chain statistical associating fluid theory equation of state has been implemented. This DFT implementation allows the use of molecular and binary interaction parameters fitted to the vapor–liquid equilibria of pure compounds and binary mixtures, respectively.
Different functionals of dispersion forces are investigated and applied to the calculation of interfacial tension and adsorption of pure gases and their mixtures. The predictions of interfacial tension have been compared with both molecular simulations and experimental data, and good agreements have been seen.
The DFT approaches also show good performance in correlating and predicting gas adsorption, and they are further compared with the multicomponent potential theory of adsorption and other DFT approaches available in the literature.
Language: | English |
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Publisher: | American Chemical Society |
Year: | 2019 |
Pages: | 5650-5664 |
ISSN: | 15205045 and 08885885 |
Types: | Journal article |
DOI: | 10.1021/acs.iecr.9b00137 |
ORCIDs: | Camacho Vergara, Edgar L. , Kontogeorgis, Georgios M. and Liang, Xiaodong |