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dc.contributor.authorVenkatraman, Vishwesh
dc.contributor.authorEvjen, Sigvart
dc.contributor.authorLethesh, Kallidanthiyil Chellappan
dc.date.accessioned2019-10-01T06:44:51Z
dc.date.available2019-10-01T06:44:51Z
dc.date.created2019-06-28T09:41:47Z
dc.date.issued2019
dc.identifier.citationData. 2019, 4 (2), 88-?.nb_NO
dc.identifier.issn2306-5729
dc.identifier.urihttp://hdl.handle.net/11250/2619471
dc.description.abstractIonic liquids have a broad spectrum of applications ranging from gas separation to sensors and pharmaceuticals. Rational selection of the constituent ions is key to achieving tailor-made materials with functional properties. To facilitate the discovery of new ionic liquids for sustainable applications, we have created a virtual library of over 8 million synthetically feasible ionic liquids. Each structure has been evaluated for their-task suitability using data-driven statistical models calculated for 12 highly relevant properties: melting point, thermal decomposition, glass transition, heat capacity, viscosity, density, cytotoxicity, CO 2 solubility, surface tension, and electrical and thermal conductivity. For comparison, values of six properties computed using quantum chemistry based equilibrium thermodynamics COSMO-RS methods are also provided. We believe the data set will be useful for future efforts directed towards targeted synthesis and optimization.nb_NO
dc.language.isoengnb_NO
dc.publisherMDPInb_NO
dc.rightsNavngivelse 4.0 Internasjonal*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/deed.no*
dc.titleThe Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solventsnb_NO
dc.typeJournal articlenb_NO
dc.typePeer reviewednb_NO
dc.description.versionpublishedVersionnb_NO
dc.source.pagenumber88-?nb_NO
dc.source.volume4nb_NO
dc.source.journalDatanb_NO
dc.source.issue2nb_NO
dc.identifier.doihttps://doi.org/10.3390/data4020088
dc.identifier.cristin1708533
dc.description.localcode© 2019 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).nb_NO
cristin.unitcode194,66,25,0
cristin.unitnameInstitutt for kjemi
cristin.ispublishedtrue
cristin.fulltextoriginal
cristin.qualitycode1


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Navngivelse 4.0 Internasjonal
Except where otherwise noted, this item's license is described as Navngivelse 4.0 Internasjonal