Thermodynamics of freezing and melting

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

Resumé

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
OriginalsprogEngelsk
Artikelnummer12386
TidsskriftNature Communications
Vol/bind7
Antal sider9
ISSN2041-1723
DOI
StatusUdgivet - 2016

Citer dette

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title = "Thermodynamics of freezing and melting",
abstract = "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",
author = "Pedersen, {Ulf R{\o}rb{\ae}k} and Lorenzo Costigliola and Nicholas Bailey and Thomas Schr{\o}der and Dyre, {Jeppe C.}",
year = "2016",
doi = "10.1038/ncomms12386",
language = "English",
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journal = "Nature Communications",
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Thermodynamics of freezing and melting. / Pedersen, Ulf Rørbæk; Costigliola, Lorenzo; Bailey, Nicholas; Schrøder, Thomas; Dyre, Jeppe C.

I: Nature Communications, Bind 7, 12386, 2016.

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningpeer review

TY - JOUR

T1 - Thermodynamics of freezing and melting

AU - Pedersen, Ulf Rørbæk

AU - Costigliola, Lorenzo

AU - Bailey, Nicholas

AU - Schrøder, Thomas

AU - Dyre, Jeppe C.

PY - 2016

Y1 - 2016

N2 - 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

AB - 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

U2 - 10.1038/ncomms12386

DO - 10.1038/ncomms12386

M3 - Journal article

VL - 7

JO - Nature Communications

JF - Nature Communications

SN - 2041-1723

M1 - 12386

ER -