What is it about?
The in silico principal properties (PPs) of ionic liquids (ILs), derived by means of the Volsurf+ approach, were used to develop a Partial Least Squares (PLS) model able to find a quantitative correlation among ILs descriptors (accounting for both cationic and anionic structural features) and heat capacity values, providing affordable predictions validated by experimental Cp measurements for an external set of ILs.
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Why is it important?
In silico predictions allowed the selection of a limited number of structurally different ILs with similar Cp values, providing the possibility to select an optimal IL according to efficiency, as well as to environmental and economic sustainability.
Perspectives
The presented procedure, using readily available descriptors for above 8000 ILs and adopting an accessible statistical procedure such as PLS, provides a new tool to the wide scientific community interested in the design of ILs for specific industrial applications.
Professor Giuseppe Musumarra
Universita degli Studi di Catania
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This page is a summary of: Prediction of ionic liquid's heat capacity by means of their in silico principal properties, RSC Advances, January 2016, Royal Society of Chemistry,
DOI: 10.1039/c6ra05106e.
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