Data | 卷:4 |
The Ionic Liquid Property Explorer: An Extensive Library of Task-Specific Solvents | |
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
【 授权许可】
Unknown