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

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.

A review on machine learning algorithms for the ionic liquid chemical space

“…Following up on their study, in 2019 the same group published an extensive library of property prediction (including, but not limited to, melting point, viscosity, glass transition temperatures, density etc.). 89 The prediction was based on variety of different ML methods, from which the best performing model on each property was selected. This work is very important for property prediction, as they have created a pool of over 8 million ILs predicted properties, which can be used for guided synthesis of task-specic ILs (always taking into account possible accuracy limitations).…”

Evaluation of Molecular Fingerprints for Determining Dye Aggregation on Semiconductor Surfaces

“…The software can be downloaded from gitlab.com/vishsoft/aggregationpredictor. We have also recently launched an online repository containing a comprehensive curated collection of dyes that exhibit aggregation when adsorbed on metal oxides [34] …”

Research Progress of Ionic Liquids as Lubricants

“…28 Venkatraman et al enumerated more than 8 million ionic liquids that can be synthesized. 29 Currently, only less than 1% of the total amount of ionic liquids has been studied. It is certain that more ionic liquids with better performance will be discovered in the future.…”

“…Theoretically, the anions and cations from these ionic liquids can combine with each other to yield more than 10 6 simple ionic liquids and 10 18 ternary ionic liquid systems . Venkatraman et al enumerated more than 8 million ionic liquids that can be synthesized . Currently, only less than 1% of the total amount of ionic liquids has been studied.…”