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. 2021 Apr 22;26(9):2454.
doi: 10.3390/molecules26092454.

Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

Dhruve Kumar Mital  1 , Paul Nancarrow  1 , Samira Zeinab  1 , Nabil Abdel Jabbar  1 , Taleb Hassan Ibrahim  1 , Mustafa I Khamis  2 , Alnoman Taha  1   3
Affiliations

Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models

Dhruve Kumar Mital et al. Molecules. .

Abstract

While several group contribution method (GCM) models have been developed in recent years for the prediction of ionic liquid (IL) properties, some challenges exist in their effective application. Firstly, the models have been developed and tested based on different datasets; therefore, direct comparison based on reported statistical measures is not reliable. Secondly, many of the existing models are limited in the range of ILs for which they can be used due to the lack of functional group parameters. In this paper, we examine two of the most diverse GCMs for the estimation of IL melting point; a key property in the selection and design of ILs for materials and energy applications. A comprehensive database consisting of over 1300 data points for 933 unique ILs, has been compiled and used to critically evaluate the two GCMs. One of the GCMs has been refined by introducing new functional groups and reparametrized to give improved performance for melting point estimation over a wider range of ILs. This work will aid in the targeted design of ILs for materials and energy applications.

Keywords: group contribution; ionic liquids; melting point; property estimation; thermal energy storage.

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Conflict of interest statement

The authors declare no conflict of interest.

Figures

Figure 1
Figure 1
Parity plots of calculated versus experimental melting points for (a) GCM1 and (b). GCM2.
Figure 2
Figure 2
AARD% for each model according to (a) cation type and (b) anion type.
Figure 3
Figure 3
Residual plots of error versus IL molecular weight obtained using GCM1 and GCM2 to estimate melting points for ILs containing the major (a) cation and (b) anion types.
Figure 4
Figure 4
Individual residual plots of error versus molecular weight using GCM1 (blue) and GCM2 (orange) to estimate melting points for ILs containing several different cation types.
Figure 5
Figure 5
Individual residual plots of error versus molecular weight using GCM1 (blue) and GCM2 (orange) to estimate melting points for ILs containing several different anions.
Figure 6
Figure 6
Parity plots of calculated versus experimental melting points for (a) GCM1 and (b) GCM1-R.
Figure 7
Figure 7
Comparison of AARD for GCM1-R with GCM1 and GCM2 for the estimation of IL melting point according to (a) cation type and (b) anion type.
Figure 8
Figure 8
Residual plots of error versus IL molecular weight obtained using GCM1 and GCM1-R to estimate melting points for ILs containing the major (a) cation and (b) anion types.
Figure 9
Figure 9
Chemical structure of 1-butyl-3-methylimidazolium bis((trifluoromethyl)sulfonyl)imide.
See this image and copyright information in PMC

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