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García Moreno, Gregorio J. Atilhan, Mert Aparicio Martínez, Santiago 2017-02-09T09:12:06Z 2017-02-09T09:12:06Z 2015-05 http://hdl.handle.net/10259/4331 A systematic density functional theory (DFT) analysis has been carried out to obtain information at the molecular level on the key parameters related to efficient SO2 capture by ionic liquids (ILs). A set of 55 ILs, for which high gas solubility is expected, has been selected. SO2 solubility of ILs was firstly predicted based on the COSMO-RS (Conductor-like Screening Model for Real Solvents) method, which provides a good prediction of gas solubility data in ILs without prior experimental knowledge of the compounds' features. Then, interactions between SO2 and ILs were deeply analyzed through DFT simulations. This work provides valuable information about required factors at the molecular level to provide high SO2 solubility in ILs, which is crucial for further implementation of these materials in the future. In our opinion, systematic research on ILs for SO2 capture increases our knowledge about those factors which could be controlled at the molecular level, providing an approach for the rational design of task-specific ILs. Ministerio de Economı´a y Competitividad (Spain, project CTQ2013-40476-R) and Junta de Castilla y León (Spain, project BU324U14) application/pdf eng Royal Society of Chemistry Physical Chemistry Chemical Physics. 2015, V. 17, n. 20, p. 13559--13574 http://dx.doi.org/10.1039/C5CP00076A Chemistry, Physical and theoretical Química física A density functional theory insight towards the rational design of ionic liquids for SO2 capture info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/openAccess