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The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations

Computer simulations of model systems play a remarkable role in the contemporary studies of structural, dynamic and thermodynamic properties of supercooled liquids. However, the commonly employed model systems, i.e., simple-liquids, do not reflect the internal features of the real molecules, e.g., s...

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Autores principales: Koperwas, Kajetan, Adrjanowicz, Karolina, Grzybowski, Andrzej, Paluch, Marian
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6959262/
https://www.ncbi.nlm.nih.gov/pubmed/31937904
http://dx.doi.org/10.1038/s41598-019-57158-4
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author Koperwas, Kajetan
Adrjanowicz, Karolina
Grzybowski, Andrzej
Paluch, Marian
author_facet Koperwas, Kajetan
Adrjanowicz, Karolina
Grzybowski, Andrzej
Paluch, Marian
author_sort Koperwas, Kajetan
collection PubMed
description Computer simulations of model systems play a remarkable role in the contemporary studies of structural, dynamic and thermodynamic properties of supercooled liquids. However, the commonly employed model systems, i.e., simple-liquids, do not reflect the internal features of the real molecules, e.g., structural anisotropy and spatial distribution of charges, which might be crucial for the behavior of real materials. In this paper, we use the new model molecules of simple but anisotropic structure, to studies the effect of dipole moment orientation on the crystallization tendency. Our results indicate that proper orientation of the dipole moment could totally change the stability behavior of the system. Consequently, the exchange of a single atom within the molecule causing the change of dipole moment orientation might be crucial for controlling the crystallization tendency. Moreover, employing the classical nucleation theory, we explain the reason for this behavior.
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spelling pubmed-69592622020-01-16 The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations Koperwas, Kajetan Adrjanowicz, Karolina Grzybowski, Andrzej Paluch, Marian Sci Rep Article Computer simulations of model systems play a remarkable role in the contemporary studies of structural, dynamic and thermodynamic properties of supercooled liquids. However, the commonly employed model systems, i.e., simple-liquids, do not reflect the internal features of the real molecules, e.g., structural anisotropy and spatial distribution of charges, which might be crucial for the behavior of real materials. In this paper, we use the new model molecules of simple but anisotropic structure, to studies the effect of dipole moment orientation on the crystallization tendency. Our results indicate that proper orientation of the dipole moment could totally change the stability behavior of the system. Consequently, the exchange of a single atom within the molecule causing the change of dipole moment orientation might be crucial for controlling the crystallization tendency. Moreover, employing the classical nucleation theory, we explain the reason for this behavior. Nature Publishing Group UK 2020-01-14 /pmc/articles/PMC6959262/ /pubmed/31937904 http://dx.doi.org/10.1038/s41598-019-57158-4 Text en © The Author(s) 2020 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 license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license 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 license, visit http://creativecommons.org/licenses/by/4.0/.
spellingShingle Article
Koperwas, Kajetan
Adrjanowicz, Karolina
Grzybowski, Andrzej
Paluch, Marian
The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
title The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
title_full The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
title_fullStr The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
title_full_unstemmed The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
title_short The role of the dipole moment orientations in the crystallization tendency of the van der Waals liquids – molecular dynamics simulations
title_sort role of the dipole moment orientations in the crystallization tendency of the van der waals liquids – molecular dynamics simulations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6959262/
https://www.ncbi.nlm.nih.gov/pubmed/31937904
http://dx.doi.org/10.1038/s41598-019-57158-4
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