Issue 10, 2019

Rapid, comprehensive screening of ionic liquids towards sustainable applications

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.

Graphical abstract: Rapid, comprehensive screening of ionic liquids towards sustainable applications

Supplementary files

Article information

Article type
Paper
Submitted
09 Jul 2019
Accepted
01 Aug 2019
First published
06 Aug 2019

Sustainable Energy Fuels, 2019,3, 2798-2808

Rapid, comprehensive screening of ionic liquids towards sustainable applications

V. Venkatraman, S. Evjen, K. C. Lethesh, J. J. Raj, H. K. Knuutila and A. Fiksdahl, Sustainable Energy Fuels, 2019, 3, 2798 DOI: 10.1039/C9SE00472F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements