The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents

Vishwesh Venkatraman, Sigvart Evjen and Kallidanthiyil Chellappan Lethesh
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Vishwesh Venkatraman: Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway
Sigvart Evjen: Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway
Kallidanthiyil Chellappan Lethesh: Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway

Data, 2019, vol. 4, issue 2, 1-12

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.

Keywords: ionic liquids; machine learning; database; properties; combinatorial screening (search for similar items in EconPapers)
JEL-codes: C8 C80 C81 C82 C83 (search for similar items in EconPapers)
Date: 2019
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