Rapid, comprehensive screening of ionic liquids towards sustainable applications

Venkatraman, V. and Evjen, S. and Lethesh, K.C. and Raj, J.J. and Knuutila, H.K. and Fiksdahl, A. (2019) Rapid, comprehensive screening of ionic liquids towards sustainable applications. Sustainable Energy and Fuels, 3 (10). pp. 2798-2808. ISSN 23984902

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Abstract

A computational screening strategy applied to 8 million synthetically diverse ionic liquids, demonstrates its value for sustainable solvent design. In contrast to previous studies which have largely focused on single characteristics, important properties such as viscosity, density, thermal stability and toxicity, were estimated using machine learning. Experimental characterization of 15 compounds selected from the library reinforced the utility of the approach. Over 2600 ionic liquids, a majority of which have never been reported before, were investigated for applications in CO2 and H2S gas separation, and cellulose dissolution, using density functional theory calculations. Among these, around 250 low cytotoxicity and low viscosity ionic liquids merit further investigation. © 2019 The Royal Society of Chemistry.

Item Type: Article
Additional Information: cited By 32
Uncontrolled Keywords: Computation theory; Density functional theory; Ionic liquids; Viscosity, Cellulose dissolutions; Experimental characterization; Gas separations; Low cytotoxicities; Low viscosity; Screening strategy; Solvent design, Density of liquids, cellulose; chemical composition; ionic liquid; machine learning; solvent; toxicity; viscosity, Density; Liquids; Machinery; Screening; Solvents; Thermal Stability; Toxicity; Viscosity
Depositing User: Mr Ahmad Suhairi UTP
Date Deposited: 10 Nov 2023 03:26
Last Modified: 10 Nov 2023 03:26
URI: https://khub.utp.edu.my/scholars/id/eprint/12040

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