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.
Highlights
Ionic liquids (ILs) comprised of cations and anions provide a widely applicable set of building blocks for advanced functional materials
Demonstrated applications include coatings and lubricants [1], pharmaceuticals [2], fuel cells [3], and catalysis [4]. Desirable properties such as high thermal and electrochemical stabilities, together with a negligible volatility, make them well-suited for developing novel and innovative materials
With a view to expedite task-specific ionic liquid discovery, we have assembled a large library of ionic liquids spanning nine different cation scaffolds: ammonium, imidazolium, phosphonium, piperidinium, pyridinium, pyrrolidinium, morpholinium, azepanium and sulphonium
Summary
Ionic liquids (ILs) comprised of cations (mostly organic) and anions (both organic and inorganic) provide a widely applicable set of building blocks for advanced functional materials. With a view to expedite task-specific ionic liquid discovery, we have assembled a large library of ionic liquids spanning nine different cation scaffolds: ammonium, imidazolium, phosphonium, piperidinium, pyridinium, pyrrolidinium, morpholinium, azepanium and sulphonium These are combined with a diverse set of anions (alkylsulphonates, phenolates, phosphates, triazolides, HF6 , BF4 ) yielding over 8 million compounds. Calculations and has been shown to fail as much as it succeeds [23] It remains a popular choice for ionic liquid-based screening [24,25,26] and is likely to improve with better parameterization [27]. The database can be expanded by way of progressively adding new structures and associated properties We expect this repository to be a playground for future work in this active research area
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