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dc.contributor.authorVenkatraman, Vishwesh
dc.contributor.authorEvjen, Sigvart
dc.contributor.authorKallidanthiyil Chellappan, Lethesh
dc.contributor.authorRaj, Jaganathan Joshua
dc.contributor.authorKnuutila, Hanna K
dc.contributor.authorFiksdahl, Anne
dc.date.accessioned2020-04-06T16:38:53Z
dc.date.available2020-04-06T16:38:53Z
dc.date.created2019-08-30T10:46:56Z
dc.date.issued2019
dc.identifier.citationSustainable Energy & Fuels. 2019, 3 (10), 2798-2808.en_US
dc.identifier.issn2398-4902
dc.identifier.urihttps://hdl.handle.net/11250/2650537
dc.description.abstractA computational screening strategy applied to 8 million synthetically diverse ionic liquids, demonstrates its value for sustainable solvent design. In contrast to previous studies which have largely focused on single characteristics, important properties such as viscosity, density, thermal stability and toxicity, were estimated using machine learning. Experimental characterization of 15 compounds selected from the library reinforced the utility of the approach. Over 2600 ionic liquids, a majority of which have never been reported before, were investigated for applications in CO2 and H2S gas separation, and cellulose dissolution, using density functional theory calculations. Among these, around 250 low cytotoxicity and low viscosity ionic liquids merit further investigation.en_US
dc.language.isoengen_US
dc.publisherRoyal Society of Chemistryen_US
dc.titleRapid, comprehensive screening of ionic liquids towards sustainable applicationsen_US
dc.typePeer revieweden_US
dc.typeJournal articleen_US
dc.description.versionacceptedVersionen_US
dc.source.pagenumber2798-2808en_US
dc.source.volume3en_US
dc.source.journalSustainable Energy & Fuelsen_US
dc.source.issue10en_US
dc.identifier.doi10.1039/C9SE00472F
dc.identifier.cristin1720049
dc.description.localcode© 2019. Locked until 6.8.2020 due to copyright restrictions. This is the authors' accepted and refereed manuscript to the article. The final authenticated version is available online at: http://dx.doi.org/10.1039/C9SE00472Fen_US
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