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Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials

A molecular-level insight into phase transformations is in great demand for many molecular systems. It can be gained through computer simulations in which cooling is applied to a system at a constant rate. However, the impact of the cooling rate on the crystallization process is largely unknown. To...

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Autores principales: Nazarychev, Victor M., Glova, Artyom D., Larin, Sergey V., Lyulin, Alexey V., Lyulin, Sergey V., Gurtovenko, Andrey A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9737975/
https://www.ncbi.nlm.nih.gov/pubmed/36498903
http://dx.doi.org/10.3390/ijms232314576
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author Nazarychev, Victor M.
Glova, Artyom D.
Larin, Sergey V.
Lyulin, Alexey V.
Lyulin, Sergey V.
Gurtovenko, Andrey A.
author_facet Nazarychev, Victor M.
Glova, Artyom D.
Larin, Sergey V.
Lyulin, Alexey V.
Lyulin, Sergey V.
Gurtovenko, Andrey A.
author_sort Nazarychev, Victor M.
collection PubMed
description A molecular-level insight into phase transformations is in great demand for many molecular systems. It can be gained through computer simulations in which cooling is applied to a system at a constant rate. However, the impact of the cooling rate on the crystallization process is largely unknown. To this end, here we performed atomic-scale molecular dynamics simulations of organic phase-change materials (paraffins), in which the cooling rate was varied over four orders of magnitude. Our computational results clearly show that a certain threshold (1.2 × 10(11) K/min) in the values of cooling rates exists. When cooling is slower than the threshold, the simulations qualitatively reproduce an experimentally observed abrupt change in the temperature dependence of the density, enthalpy, and thermal conductivity of paraffins upon crystallization. Beyond this threshold, when cooling is too fast, the paraffin’s properties in simulations start to deviate considerably from experimental data: the faster the cooling, the larger part of the system is trapped in the supercooled liquid state. Thus, a proper choice of a cooling rate is of tremendous importance in computer simulations of organic phase-change materials, which are of great promise for use in domestic heat storage devices.
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spelling pubmed-97379752022-12-11 Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials Nazarychev, Victor M. Glova, Artyom D. Larin, Sergey V. Lyulin, Alexey V. Lyulin, Sergey V. Gurtovenko, Andrey A. Int J Mol Sci Article A molecular-level insight into phase transformations is in great demand for many molecular systems. It can be gained through computer simulations in which cooling is applied to a system at a constant rate. However, the impact of the cooling rate on the crystallization process is largely unknown. To this end, here we performed atomic-scale molecular dynamics simulations of organic phase-change materials (paraffins), in which the cooling rate was varied over four orders of magnitude. Our computational results clearly show that a certain threshold (1.2 × 10(11) K/min) in the values of cooling rates exists. When cooling is slower than the threshold, the simulations qualitatively reproduce an experimentally observed abrupt change in the temperature dependence of the density, enthalpy, and thermal conductivity of paraffins upon crystallization. Beyond this threshold, when cooling is too fast, the paraffin’s properties in simulations start to deviate considerably from experimental data: the faster the cooling, the larger part of the system is trapped in the supercooled liquid state. Thus, a proper choice of a cooling rate is of tremendous importance in computer simulations of organic phase-change materials, which are of great promise for use in domestic heat storage devices. MDPI 2022-11-23 /pmc/articles/PMC9737975/ /pubmed/36498903 http://dx.doi.org/10.3390/ijms232314576 Text en © 2022 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Nazarychev, Victor M.
Glova, Artyom D.
Larin, Sergey V.
Lyulin, Alexey V.
Lyulin, Sergey V.
Gurtovenko, Andrey A.
Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
title Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
title_full Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
title_fullStr Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
title_full_unstemmed Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
title_short Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
title_sort cooling-rate computer simulations for the description of crystallization of organic phase-change materials
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9737975/
https://www.ncbi.nlm.nih.gov/pubmed/36498903
http://dx.doi.org/10.3390/ijms232314576
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