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Developing Electrolyte Perturbed-Chain Statistical Associating Fluid Theory Density Functional Theory for CO2 Separation by Confined Ionic Liquids
Huaiyin Inst Technol, Jiangsu Prov Engn Lab Adv Mat Salt Chem Ind, Huaian 223001, Peoples R China;Lulea Univ Technol, Div Energy Sci Energy Engn, S-97187 Lulea, Sweden.
Uppsala University, Disciplinary Domain of Science and Technology, Chemistry, Department of Chemistry - Ångström, Structural Chemistry. Stockholm Univ, Arrhenius Lab, Dept Mat & Environm Chem, SE-10691 Stockholm, Sweden.ORCID iD: 0000-0001-9783-4535
Nanjing Tech Univ, State Key Lab Mat Oriented Chem Engn, Nanjing 210009, Jiangsu, Peoples R China.
Lulea Univ Technol, Div Energy Sci Energy Engn, S-97187 Lulea, Sweden.
2018 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 122, no 27, p. 15464-15473Article in journal (Refereed) Published
Abstract [en]

The electrolyte perturbed-chain statistical associating fluid theory (ePC-SAFT) classical density functional theory (DFT) was developed to describe the behavior of pure ionic liquid (IL) and CO2/IL mixture confined in nanopores, in which a new ionic functional based on the ionic term from ePC-SAFT was proposed for electrostatic free-energy contribution. The developed model was verified by comparing the model prediction with molecular simulation results for ionic fluids, and the agreement shows that the model is reliable in representing the confined behavior of ionic fluids. The developed model was further used to study the behavior of pure IL and CO2/IL mixture in silica nanopores where the IL ions and CO2 were modeled as chains that consisted of spherical segments with the parameters taken from the bulk ePC-SAFT. The results reveal that the nanoconfinement can lead to an increased CO2 solubility, and the solubility increases with increasing pressure. The averaged density of pure IL and solubility of CO2 are strongly dependent on pore sizes and geometries. In addition, the choice of IL ions is very important for the CO2 solubility. Overall, the modeling results for silica-confined systems are consistent with available molecular simulation and experimental results.

Place, publisher, year, edition, pages
2018. Vol. 122, no 27, p. 15464-15473
National Category
Energy Engineering
Identifiers
URN: urn:nbn:se:uu:diva-362013DOI: 10.1021/acs.jpcc.8b04120ISI: 000439003600046OAI: oai:DiVA.org:uu-362013DiVA, id: diva2:1253997
Funder
Swedish Research CouncilAvailable from: 2018-10-08 Created: 2018-10-08 Last updated: 2018-10-08Bibliographically approved

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