dc.contributor.author | Venkatraman, Vishwesh | |
dc.contributor.author | Evjen, Sigvart | |
dc.contributor.author | Lethesh, Kallidanthiyil Chellappan | |
dc.date.accessioned | 2019-10-01T06:44:51Z | |
dc.date.available | 2019-10-01T06:44:51Z | |
dc.date.created | 2019-06-28T09:41:47Z | |
dc.date.issued | 2019 | |
dc.identifier.citation | Data. 2019, 4 (2), 88-?. | nb_NO |
dc.identifier.issn | 2306-5729 | |
dc.identifier.uri | http://hdl.handle.net/11250/2619471 | |
dc.description.abstract | Ionic 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.iso | eng | nb_NO |
dc.publisher | MDPI | nb_NO |
dc.rights | Navngivelse 4.0 Internasjonal | * |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/deed.no | * |
dc.title | The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents | nb_NO |
dc.type | Journal article | nb_NO |
dc.type | Peer reviewed | nb_NO |
dc.description.version | publishedVersion | nb_NO |
dc.source.pagenumber | 88-? | nb_NO |
dc.source.volume | 4 | nb_NO |
dc.source.journal | Data | nb_NO |
dc.source.issue | 2 | nb_NO |
dc.identifier.doi | https://doi.org/10.3390/data4020088 | |
dc.identifier.cristin | 1708533 | |
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.unitcode | 194,66,25,0 | |
cristin.unitname | Institutt for kjemi | |
cristin.ispublished | true | |
cristin.fulltext | original | |
cristin.qualitycode | 1 | |