Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
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.ORCID iD: 0000-0002-0200-9960
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Material Science.ORCID iD: 0000-0002-0292-1159
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
National Category
Energy Engineering Other Physics Topics
Research subject
Energy Engineering; Tillämpad fysik
Identifiers
URN: urn:nbn:se:ltu:diva-3624DOI: 10.1063/1.4825078Local ID: 1712553b-3891-4717-bf35-9e9d1400ae6fOAI: oai:DiVA.org:ltu-3624DiVA: diva2:976482
Note
Validerad; 2013; 20140102 (andbra)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

Open Access in DiVA

fulltext(1048 kB)25 downloads
File information
File name FULLTEXT01.pdfFile size 1048 kBChecksum SHA-512
8bb798bfd92b821ea45b6d3626275bef9fb8aca7809359d1feff2f0668f5a26deb808b6fddabd63999529df28ae785e736f4eba469b61764d667bccba415b15f
Type fulltextMimetype application/pdf

Other links

Publisher's full text

Authority records BETA

Shen, GulouJi, XiaoyanÖberg, Sven

Search in DiVA

By author/editor
Shen, GulouJi, XiaoyanÖberg, Sven
By organisation
Energy ScienceMaterial Science
In the same journal
Journal of Chemical Physics
Energy EngineeringOther Physics Topics

Search outside of DiVA

GoogleGoogle Scholar
Total: 25 downloads
The number of downloads is the sum of all downloads of full texts. It may include eg previous versions that are now no longer available

doi
urn-nbn

Altmetric score

doi
urn-nbn
Total: 35 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf