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Modeling of molecular gas adsorption isotherms on porous materials with hybrid PC-SAFT-DFT
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.
State Key Laboratory of Materials-Oriented Chemical Engineering, Nanjing University of Technology, College of Chemistry and Chemical Engineering, Nanjing University of Technology.
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.ORCID iD: 0000-0002-0200-9960
2014 (English)In: Fluid Phase Equilibria, ISSN 0378-3812, E-ISSN 1879-0224, Vol. 382, p. 116-126Article in journal (Refereed) Published
Abstract [en]

The developed hybrid PC-SAFT-DFT model, a coupling of density functional theory (DFT) with perturbed-chain statistical associating fluid theory (PC-SAFT), was used to study the adsorption of pure- and mixed-fluids on nano-porous materials, and carbons and zeolites were chosen as examples of nano-porous materials in this work for model performance evaluation. In the PC-SAFT-DFT model, the modified fundamental measure theory was used for the hard sphere contribution, the dispersion free energy functional was represented with a weighted density approximation, and the chain free energy functional from interfacial SAFT was used to account for the chain connectivity. The fluid was modeled as a chain molecule with molecular parameters taken from those in the bulk PC-SAFT. The external force field was used to describe the interaction between the solid surface of a nano-porous material and fluid. Application of this model was demonstrated on the gas adsorption on porous carbons and zeolites which were assumed to have slit- and cylinder-shaped pores with mean pore sizes, respectively. The parameters of the adsorption model were obtained by fitting to the pure-gas adsorption isotherms measured experimentally. With parameters of the model fitted to the pure-gas adsorption at one temperature, the model was used to predict the pure-gas adsorption at other temperatures as well as the adoption isotherms of mixtures. The model prediction was compared with the available experimental data, which shows that the predictions are reliable for most of the systems studied in this work. The effect of the pore size distribution on the model performance was further investigated, and it was found that the consideration of the pore size distribution (PSD) can improve the accuracy of the model results but the PSD analysis requires much more computing time.

Place, publisher, year, edition, pages
2014. Vol. 382, p. 116-126
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-5293DOI: 10.1016/j.fluid.2014.09.002ISI: 000345183100014Scopus ID: 2-s2.0-84907537449Local ID: 35b89967-c5bb-4a35-8278-9c404adfed74OAI: oai:DiVA.org:ltu-5293DiVA, id: diva2:978167
Note
Validerad; 2014; 20140910 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2018-07-10Bibliographically approved

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Shen, GulouJi, Xiaoyan

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