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dc.contributor.authorWang, Jingwen
dc.contributor.authorCheng, Hongye
dc.contributor.authorSong, Zhen
dc.contributor.authorChen, Lifang
dc.contributor.authorDeng, Liyuan
dc.contributor.authorQi, Zhiwen
dc.date.accessioned2020-05-18T07:53:48Z
dc.date.available2020-05-18T07:53:48Z
dc.date.created2019-10-15T14:31:28Z
dc.date.issued2019
dc.identifier.citationIndustrial & Engineering Chemistry Research. 2019, 58 (37), 17514-17523.en_US
dc.identifier.issn0888-5885
dc.identifier.urihttps://hdl.handle.net/11250/2654717
dc.description.abstractConsidering the great potential of deep eutectic solvents (DESs) for CO2 capture, this work studies the CO2 solubility in DESs by combining experimental measurement and molecular dynamics (MD) simulation. First, four phosphonium-based DESs are prepared in the laboratory, involving two types of hydrogen bond acceptors (HBAs), namely, tetrabutylphosphonium bromide and allyltriphenylphosphonium bromide, and two types of hydrogen bond donors (HBDs), namely, phenol and diethylene glycol. The CO2 solubility in the obtained DESs is measured under 313.15–333.15 K and pressure below 2000 kPa and compared with those of previously reported DESs and ionic liquids. Second, MD simulations are performed to study the microscopic behaviors of the involved DESs and mixtures. Through the analyses of radial distribution functions, spatial distribution functions, and intermolecular interaction energy, the eutectic formation and CO2 absorption mechanisms as well as the effect of HBA/HBD type and molar ratio are interpreted.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.titleCarbon Dioxide Solubility in Phosphonium-Based Deep Eutectic Solvents: An Experimental and Molecular Dynamics Studyen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.source.pagenumber17514-17523en_US
dc.source.volume58en_US
dc.source.journalIndustrial & Engineering Chemistry Researchen_US
dc.source.issue37en_US
dc.identifier.doi10.1021/acs.iecr.9b03740
dc.identifier.cristin1737263
dc.description.localcodeLocked until 20.8.2020 due to copyright restrictions. This document is the Accepted Manuscript version of a Published Work that appeared in final form in [JournalTitle], copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.iecr.9b03740en_US
cristin.unitcode194,66,30,0
cristin.unitnameInstitutt for kjemisk prosessteknologi
cristin.ispublishedtrue
cristin.fulltextpreprint
cristin.qualitycode2


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