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Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant

Liquid mixtures are ubiquitous. Miscibility and dielectric constant are fundamental properties that govern the applications of liquid mixtures. However, despite their importance, miscibility is usually predicted qualitatively based on the vaguely defined polarity of the liquids, and the dielectric c...

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Autores principales: Zhuang, Bilin, Ramanauskaite, Gabriele, Koa, Zhao Yuan, Wang, Zhen-Gang
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Association for the Advancement of Science 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7880597/
https://www.ncbi.nlm.nih.gov/pubmed/33579702
http://dx.doi.org/10.1126/sciadv.abe7275
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author Zhuang, Bilin
Ramanauskaite, Gabriele
Koa, Zhao Yuan
Wang, Zhen-Gang
author_facet Zhuang, Bilin
Ramanauskaite, Gabriele
Koa, Zhao Yuan
Wang, Zhen-Gang
author_sort Zhuang, Bilin
collection PubMed
description Liquid mixtures are ubiquitous. Miscibility and dielectric constant are fundamental properties that govern the applications of liquid mixtures. However, despite their importance, miscibility is usually predicted qualitatively based on the vaguely defined polarity of the liquids, and the dielectric constant of the mixture is modeled by introducing mixing rules. Here, we develop a first-principles theory for polar liquid mixtures using a statistical field approach, without resorting to mixing rules. With this theory, we obtain simple expressions for the mixture’s dielectric constant and free energy of mixing. The dielectric constant predicted by this theory agrees well with measured data for simple binary mixtures. On the basis of the derived free energy of mixing, we can construct a miscibility map in the parameter space of the dielectric constant and molar volume for each liquid. The predicted miscibility shows remarkable agreement with known data, thus providing a quantitative basis for the empirical “like-dissolves-like” rule.
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spelling pubmed-78805972021-02-22 Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant Zhuang, Bilin Ramanauskaite, Gabriele Koa, Zhao Yuan Wang, Zhen-Gang Sci Adv Research Articles Liquid mixtures are ubiquitous. Miscibility and dielectric constant are fundamental properties that govern the applications of liquid mixtures. However, despite their importance, miscibility is usually predicted qualitatively based on the vaguely defined polarity of the liquids, and the dielectric constant of the mixture is modeled by introducing mixing rules. Here, we develop a first-principles theory for polar liquid mixtures using a statistical field approach, without resorting to mixing rules. With this theory, we obtain simple expressions for the mixture’s dielectric constant and free energy of mixing. The dielectric constant predicted by this theory agrees well with measured data for simple binary mixtures. On the basis of the derived free energy of mixing, we can construct a miscibility map in the parameter space of the dielectric constant and molar volume for each liquid. The predicted miscibility shows remarkable agreement with known data, thus providing a quantitative basis for the empirical “like-dissolves-like” rule. American Association for the Advancement of Science 2021-02-12 /pmc/articles/PMC7880597/ /pubmed/33579702 http://dx.doi.org/10.1126/sciadv.abe7275 Text en Copyright © 2021 The Authors, some rights reserved; exclusive licensee American Association for the Advancement of Science. No claim to original U.S. Government Works. Distributed under a Creative Commons Attribution License 4.0 (CC BY). https://creativecommons.org/licenses/by/4.0/ https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution license (https://creativecommons.org/licenses/by/4.0/) , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
spellingShingle Research Articles
Zhuang, Bilin
Ramanauskaite, Gabriele
Koa, Zhao Yuan
Wang, Zhen-Gang
Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant
title Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant
title_full Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant
title_fullStr Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant
title_full_unstemmed Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant
title_short Like dissolves like: A first-principles theory for predicting liquid miscibility and mixture dielectric constant
title_sort like dissolves like: a first-principles theory for predicting liquid miscibility and mixture dielectric constant
topic Research Articles
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7880597/
https://www.ncbi.nlm.nih.gov/pubmed/33579702
http://dx.doi.org/10.1126/sciadv.abe7275
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