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

Data

卷:4

Sigvart Evjen¹  Kallidanthiyil Chellappan Lethesh¹  Vishwesh Venkatraman¹ 

[1] Department of Chemistry, Norwegian University of Science and Technology, 7491 Trondheim, Norway;

关键词: ionic liquids;    machine learning;    database;    properties;    combinatorial screening;   

DOI  :  10.3390/data4020088

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown