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Modeling imidazolium-based ionic liquids with ePC-SAFT
Luleå University of Technology, Department of Engineering Sciences and Mathematics, Energy Science.ORCID iD: 0000-0002-0200-9960
Department for Biochemical and Chemical Engineering, TU Dortmund.
Department for Biochemical and Chemical Engineering, TU Dortmund.
2012 (English)In: Fluid Phase Equilibria, ISSN 0378-3812, E-ISSN 1879-0224, Vol. 335, 64-73 p.Article in journal (Refereed) Published
Abstract [en]

ePC-SAFT was used to investigate the density of and gas solubilities in imidazolium-based ionic liquids (ILs) applying different modeling strategies. The ion-based strategy including a Debye-Hückel Helmholtz-energy term to represent the ionic interactions describes the experimental data best. For this strategy, the IL was considered to be completely dissociated into a cation and an anion. Each ion was modeled as non-spherical species exerting repulsive, dispersive, and Coulomb forces. A set of ePC-SAFT parameters for seven ions was obtained by fitting to reliable density data of pure ILs up to 1000 bar with a fitting error of 0.14% on average. The model can be used to quantitatively extrapolate the density of pure ILs at temperatures from 283 to 473 K and pressures up to 3000 bar. Moreover, this strategy allows predicting CO2 solubilities in ILs between 293 and 450 K and up to 950 bar. Applying the same set of IL parameters, the much lower solubility of CH4 compared to CO2 can also be predicted with ePC-SAFT.

Place, publisher, year, edition, pages
2012. Vol. 335, 64-73 p.
National Category
Energy Engineering
Research subject
Energy Engineering
Identifiers
URN: urn:nbn:se:ltu:diva-15747DOI: 10.1016/j.fluid.2012.05.029Local ID: f4b95415-0f1a-42b3-bc94-91840327f369OAI: oai:DiVA.org:ltu-15747DiVA: diva2:988722
Note
Validerad; 2012; 20120529 (xiajix)Available from: 2016-09-29 Created: 2016-09-29 Last updated: 2017-11-24Bibliographically approved

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