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New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)

In this study, CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs) has been investigated using the Quantitative Structure–Property Relationship (QSPR). In this regard, the effect of different structures of the hydrogen bond donor (HBD) in choline chloride (ChCl) based...

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Autores principales: Dehkordi, Farnoosh, Sobati, Mohammad Amin, Gorji, Ali Ebrahimpoor
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2023
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10213022/
https://www.ncbi.nlm.nih.gov/pubmed/37231083
http://dx.doi.org/10.1038/s41598-023-35747-8
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author Dehkordi, Farnoosh
Sobati, Mohammad Amin
Gorji, Ali Ebrahimpoor
author_facet Dehkordi, Farnoosh
Sobati, Mohammad Amin
Gorji, Ali Ebrahimpoor
author_sort Dehkordi, Farnoosh
collection PubMed
description In this study, CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs) has been investigated using the Quantitative Structure–Property Relationship (QSPR). In this regard, the effect of different structures of the hydrogen bond donor (HBD) in choline chloride (ChCl) based deep eutectic solvents (DESs) has been studied in different temperatures and different molar ratios of ChCl as hydrogen bond acceptor (HBA) to HBD. 12 different datasets with 390 data on the CO(2) solubility were chosen from the literature for the model development. Eight predictive models, which contain the pressure and one structural descriptor, have been developed at the fixed temperature (i.e. 293, 303, 313, or 323 K), and the constant molar ratio of ChCl to HBD equal to 1:3 or 1:4. Moreover, two models were also introduced, which considered the effects of pressure, temperature, and HBD structures, simultaneously in the molar ratios equal to 1:3 or 1:4. Two additional datasets were used only for the further external validation of these two models at new temperatures, pressures, and HBD structures. It was identified that CO(2) solubility depends on the “EEig02d” descriptor of HBD. “EEig02d” is a molecular descriptor derived from the edge adjacency matrix of a molecule that is weighted by dipole moments. This descriptor is also related to the molar volume of the structure. The statistical evaluation of the proposed models for the unfixed and fixed temperature datasets confirmed the validity of the developed models.
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spelling pubmed-102130222023-05-27 New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs) Dehkordi, Farnoosh Sobati, Mohammad Amin Gorji, Ali Ebrahimpoor Sci Rep Article In this study, CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs) has been investigated using the Quantitative Structure–Property Relationship (QSPR). In this regard, the effect of different structures of the hydrogen bond donor (HBD) in choline chloride (ChCl) based deep eutectic solvents (DESs) has been studied in different temperatures and different molar ratios of ChCl as hydrogen bond acceptor (HBA) to HBD. 12 different datasets with 390 data on the CO(2) solubility were chosen from the literature for the model development. Eight predictive models, which contain the pressure and one structural descriptor, have been developed at the fixed temperature (i.e. 293, 303, 313, or 323 K), and the constant molar ratio of ChCl to HBD equal to 1:3 or 1:4. Moreover, two models were also introduced, which considered the effects of pressure, temperature, and HBD structures, simultaneously in the molar ratios equal to 1:3 or 1:4. Two additional datasets were used only for the further external validation of these two models at new temperatures, pressures, and HBD structures. It was identified that CO(2) solubility depends on the “EEig02d” descriptor of HBD. “EEig02d” is a molecular descriptor derived from the edge adjacency matrix of a molecule that is weighted by dipole moments. This descriptor is also related to the molar volume of the structure. The statistical evaluation of the proposed models for the unfixed and fixed temperature datasets confirmed the validity of the developed models. Nature Publishing Group UK 2023-05-25 /pmc/articles/PMC10213022/ /pubmed/37231083 http://dx.doi.org/10.1038/s41598-023-35747-8 Text en © The Author(s) 2023 https://creativecommons.org/licenses/by/4.0/Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/ (https://creativecommons.org/licenses/by/4.0/) .
spellingShingle Article
Dehkordi, Farnoosh
Sobati, Mohammad Amin
Gorji, Ali Ebrahimpoor
New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)
title New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)
title_full New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)
title_fullStr New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)
title_full_unstemmed New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)
title_short New molecular structure based models for estimation of the CO(2) solubility in different choline chloride-based deep eutectic solvents (DESs)
title_sort new molecular structure based models for estimation of the co(2) solubility in different choline chloride-based deep eutectic solvents (dess)
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10213022/
https://www.ncbi.nlm.nih.gov/pubmed/37231083
http://dx.doi.org/10.1038/s41598-023-35747-8
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