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Modelling interfacial properties of ionic liquids with ePC-SAFT combined with density gradient theory
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science. Department of Chemical Engineering, Jiangsu Provincial Engineering Laboratory for Advanced Materials of Salt Chemical Industry, Huaiyin Institute of Technology, Huaian.
Department for Biochemical and Chemical Engineering, TU Dortmund.
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
Number of Authors: 42016 (English)In: Molecular Physics, ISSN 0026-8976, E-ISSN 1362-3028, Vol. 114, no 16-17, p. 2492-2499Article in journal (Refereed) Published
Abstract [en]

In this work, density gradient theory (DGT) was combined with electrolyte perturbed-chain (ePC)-SAFT to model the interfacial properties of pure imidazolium-based ionic liquids (ILs). The ePC-SAFT pure-component parameters for the IL-ions were taken from literature for the modelling of density and chemical potential of the pure ILs in the bulk phase. The calculated results were used as inputs for modelling surface tension using DGT. The influence parameters for DGT were obtained from the fitting of the experimental surface tensions. Application of anion-specific influence parameters linearised with the molecular weight of the IL-cation allowed to model surface tensions of pure ILs in a broad temperature range within experimental uncertainty. Surface tensions of ILs which have not been used for the fitting of the influence parameter were predicted in quantitative agreement with experimental data. DGT+ePC-SAFT was further used to predict the interfacial density profile of pure ILs.

Place, publisher, year, edition, pages
2016. Vol. 114, no 16-17, p. 2492-2499
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-4935DOI: 10.1080/00268976.2016.1171408ISI: 000383597400017Scopus ID: 2-s2.0-84963596170Local ID: 2ef5a033-99f3-49bc-9d05-7906fca86499OAI: oai:DiVA.org:ltu-4935DiVA, id: diva2:977809
Note

Validerad; 2016; Nivå 2; 2016-10-25 (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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