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A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores: Mixtures
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.
State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology.
2013 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 139, no 19, 194705Article in journal (Refereed) Published
Abstract [en]

The perturbed-chain statistical associating fluid theory (PC-SAFT) density functional theory developed in our previous work was extended to the description of inhomogeneous confined behavior in nanopores for mixtures. In the developed model, the modified fundamental measure theory and the weighted density approximation were used to represent the hard-sphere and dispersion free energy functionals, respectively, and the chain free energy functional from interfacial statistical associating fluid theory was used to account for the chain connectivity. The developed model was verified by comparing the model prediction with molecular simulation results, and the agreement reveals the reliability of the proposed model in representing the confined behaviors of chain mixtures in nanopores. The developed model was further used to predict the adsorption of methane-carbon dioxide mixtures on activated carbons, in which the parameters of methane and carbon dioxide were taken from the bulk PC-SAFT and those for solid surface were determined from the fitting to the pure-gas adsorption isotherms measured experimentally. The comparison of the model prediction with the available experimental data of mixed-gas adsorption isotherms shows that the model can reliably reproduce the confined behaviors of physically existing mixtures in nanopores

Place, publisher, year, edition, pages
2013. Vol. 139, no 19, 194705
Research subject
Energy Engineering; Tillämpad fysik
URN: urn:nbn:se:ltu:diva-3624DOI: 10.1063/1.4825078Local ID: 1712553b-3891-4717-bf35-9e9d1400ae6fOAI: diva2:976482
Validerad; 2013; 20140102 (andbra)Available from: 2016-09-29 Created: 2016-09-29Bibliographically approved

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