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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...
Autores principales: | , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
American Association for the Advancement of Science
2021
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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. |
format | Online Article Text |
id | pubmed-7880597 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | American Association for the Advancement of Science |
record_format | MEDLINE/PubMed |
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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