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Thermodynamics of freezing and melting

Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature–pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid p...

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Autores principales: Pedersen, Ulf R., Costigliola, Lorenzo, Bailey, Nicholas P., Schrøder, Thomas B., Dyre, Jeppe C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group 2016
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992064/
https://www.ncbi.nlm.nih.gov/pubmed/27530064
http://dx.doi.org/10.1038/ncomms12386
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author Pedersen, Ulf R.
Costigliola, Lorenzo
Bailey, Nicholas P.
Schrøder, Thomas B.
Dyre, Jeppe C.
author_facet Pedersen, Ulf R.
Costigliola, Lorenzo
Bailey, Nicholas P.
Schrøder, Thomas B.
Dyre, Jeppe C.
author_sort Pedersen, Ulf R.
collection PubMed
description Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature–pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid's diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system.
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spelling pubmed-49920642016-09-01 Thermodynamics of freezing and melting Pedersen, Ulf R. Costigliola, Lorenzo Bailey, Nicholas P. Schrøder, Thomas B. Dyre, Jeppe C. Nat Commun Article Although the freezing of liquids and melting of crystals are fundamental for many areas of the sciences, even simple properties like the temperature–pressure relation along the melting line cannot be predicted today. Here we present a theory in which properties of the coexisting crystal and liquid phases at a single thermodynamic state point provide the basis for calculating the pressure, density and entropy of fusion as functions of temperature along the melting line, as well as the variation along this line of the reduced crystalline vibrational mean-square displacement (the Lindemann ratio), and the liquid's diffusion constant and viscosity. The framework developed, which applies for the sizable class of systems characterized by hidden scale invariance, is validated by computer simulations of the standard 12-6 Lennard-Jones system. Nature Publishing Group 2016-08-17 /pmc/articles/PMC4992064/ /pubmed/27530064 http://dx.doi.org/10.1038/ncomms12386 Text en Copyright © 2016, The Author(s) http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article's Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/
spellingShingle Article
Pedersen, Ulf R.
Costigliola, Lorenzo
Bailey, Nicholas P.
Schrøder, Thomas B.
Dyre, Jeppe C.
Thermodynamics of freezing and melting
title Thermodynamics of freezing and melting
title_full Thermodynamics of freezing and melting
title_fullStr Thermodynamics of freezing and melting
title_full_unstemmed Thermodynamics of freezing and melting
title_short Thermodynamics of freezing and melting
title_sort thermodynamics of freezing and melting
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4992064/
https://www.ncbi.nlm.nih.gov/pubmed/27530064
http://dx.doi.org/10.1038/ncomms12386
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