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

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 compari...

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Autores principales: Mital, Dhruve Kumar, Nancarrow, Paul, Zeinab, Samira, Jabbar, Nabil Abdel, Ibrahim, Taleb Hassan, Khamis, Mustafa I., Taha, Alnoman
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122861/
https://www.ncbi.nlm.nih.gov/pubmed/33922374
http://dx.doi.org/10.3390/molecules26092454
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author Mital, Dhruve Kumar
Nancarrow, Paul
Zeinab, Samira
Jabbar, Nabil Abdel
Ibrahim, Taleb Hassan
Khamis, Mustafa I.
Taha, Alnoman
author_facet Mital, Dhruve Kumar
Nancarrow, Paul
Zeinab, Samira
Jabbar, Nabil Abdel
Ibrahim, Taleb Hassan
Khamis, Mustafa I.
Taha, Alnoman
author_sort Mital, Dhruve Kumar
collection PubMed
description 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.
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spelling pubmed-81228612021-05-16 Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models Mital, Dhruve Kumar Nancarrow, Paul Zeinab, Samira Jabbar, Nabil Abdel Ibrahim, Taleb Hassan Khamis, Mustafa I. Taha, Alnoman Molecules Article 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. MDPI 2021-04-22 /pmc/articles/PMC8122861/ /pubmed/33922374 http://dx.doi.org/10.3390/molecules26092454 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Mital, Dhruve Kumar
Nancarrow, Paul
Zeinab, Samira
Jabbar, Nabil Abdel
Ibrahim, Taleb Hassan
Khamis, Mustafa I.
Taha, Alnoman
Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models
title Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models
title_full Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models
title_fullStr Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models
title_full_unstemmed Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models
title_short Group Contribution Estimation of Ionic Liquid Melting Points: Critical Evaluation and Refinement of Existing Models
title_sort group contribution estimation of ionic liquid melting points: critical evaluation and refinement of existing models
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8122861/
https://www.ncbi.nlm.nih.gov/pubmed/33922374
http://dx.doi.org/10.3390/molecules26092454
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