2026-04-23T00:40:29Zhttps://riubu.ubu.es/oai/request

oai:riubu.ubu.es:10259/43312024-06-12T11:45:40Zcom_10259_4323com_10259_5086com_10259_2604col_10259_4330

García Moreno, Gregorio J. 210 500 0000-0003-3200-3153 Atilhan, Mert 51023856-6e72-4667-b27a-fe52e5115d61 600 Aparicio Martínez, Santiago 30 500 0000-0001-9996-2426 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 THUMBNAIL García-PCCP_2015-20.pdf.jpg García-PCCP_2015-20.pdf.jpg IM Thumbnail image/jpeg 3876 https://riubu.ubu.es/bitstream/10259/4331/7/Garc%c3%ada-PCCP_2015-20.pdf.jpg 6d7aaa90e69b6553e7c228d5ace145df MD5 7 ORIGINAL García-PCCP_2015-20.pdf García-PCCP_2015-20.pdf application/pdf 4534071 https://riubu.ubu.es/bitstream/10259/4331/1/Garc%c3%ada-PCCP_2015-20.pdf 1d2e0fef882dd7ac74058e3c3719090d MD5 1 CC-LICENSE license_url license_url text/plain; charset=utf-8 43 https://riubu.ubu.es/bitstream/10259/4331/2/license_url 321f3992dd3875151d8801b773ab32ed MD5 2 license_text license_text text/html; charset=utf-8 0 https://riubu.ubu.es/bitstream/10259/4331/3/license_text d41d8cd98f00b204e9800998ecf8427e MD5 3 license_rdf license_rdf application/rdf+xml; charset=utf-8 0 https://riubu.ubu.es/bitstream/10259/4331/4/license_rdf d41d8cd98f00b204e9800998ecf8427e MD5 4 LICENSE license.txt license.txt text/plain; charset=utf-8 998 https://riubu.ubu.es/bitstream/10259/4331/5/license.txt aa90105e1c90a1b4fe810649aa967b7d MD5 5 TEXT García-PCCP_2015-20.pdf.txt García-PCCP_2015-20.pdf.txt Extracted text text/plain 71172 https://riubu.ubu.es/bitstream/10259/4331/6/Garc%c3%ada-PCCP_2015-20.pdf.txt 5ba84d3b5030849532c3b381e7560f56 MD5 6 10259/4331 oai:riubu.ubu.es:10259/4331 2024-06-12 13:45:40.519 Repositorio Institucional de la Universidad de Burgos bubrep@ubu.es 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