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The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value

In this paper, we examine the crystallization tendency for two quasi-real systems, which differ exclusively in the dipole moment's value. The main advantage of the studied system is the fact that despite that their structures are entirely identical, they exhibit different physical properties. H...

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Autores principales: Koperwas, Kajetan, Kaśkosz, Filip, Affouard, Frederic, Grzybowski, Andrzej, Paluch, Marian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9187745/
https://www.ncbi.nlm.nih.gov/pubmed/35688874
http://dx.doi.org/10.1038/s41598-022-13715-y
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author Koperwas, Kajetan
Kaśkosz, Filip
Affouard, Frederic
Grzybowski, Andrzej
Paluch, Marian
author_facet Koperwas, Kajetan
Kaśkosz, Filip
Affouard, Frederic
Grzybowski, Andrzej
Paluch, Marian
author_sort Koperwas, Kajetan
collection PubMed
description In this paper, we examine the crystallization tendency for two quasi-real systems, which differ exclusively in the dipole moment's value. The main advantage of the studied system is the fact that despite that their structures are entirely identical, they exhibit different physical properties. Hence, the results obtained for one of the proposed model systems cannot be scaled to reproduce the results for another corresponding system, as it can be done for simple model systems, where structural differences are modeled by the different parameters of the intermolecular interactions. Our results show that both examined systems exhibit similar stability behavior below the melting temperature. This finding is contrary to the predictions of the classical nucleation theory, which suggests a significantly higher crystallization tendency for a more polar system. Our studies indicate that the noted discrepancies are caused by the kinetic aspect of the classical nucleation theory, which overestimates the role of diffusion in the nucleation process.
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spelling pubmed-91877452022-06-12 The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value Koperwas, Kajetan Kaśkosz, Filip Affouard, Frederic Grzybowski, Andrzej Paluch, Marian Sci Rep Article In this paper, we examine the crystallization tendency for two quasi-real systems, which differ exclusively in the dipole moment's value. The main advantage of the studied system is the fact that despite that their structures are entirely identical, they exhibit different physical properties. Hence, the results obtained for one of the proposed model systems cannot be scaled to reproduce the results for another corresponding system, as it can be done for simple model systems, where structural differences are modeled by the different parameters of the intermolecular interactions. Our results show that both examined systems exhibit similar stability behavior below the melting temperature. This finding is contrary to the predictions of the classical nucleation theory, which suggests a significantly higher crystallization tendency for a more polar system. Our studies indicate that the noted discrepancies are caused by the kinetic aspect of the classical nucleation theory, which overestimates the role of diffusion in the nucleation process. Nature Publishing Group UK 2022-06-10 /pmc/articles/PMC9187745/ /pubmed/35688874 http://dx.doi.org/10.1038/s41598-022-13715-y Text en © The Author(s) 2022 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
Koperwas, Kajetan
Kaśkosz, Filip
Affouard, Frederic
Grzybowski, Andrzej
Paluch, Marian
The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
title The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
title_full The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
title_fullStr The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
title_full_unstemmed The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
title_short The role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
title_sort role of the diffusion in the predictions of the classical nucleation theory for quasi-real systems differ in dipole moment value
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9187745/
https://www.ncbi.nlm.nih.gov/pubmed/35688874
http://dx.doi.org/10.1038/s41598-022-13715-y
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