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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.

SUBMITTER: Pedersen UR

PROVIDER: S-EPMC4992064 | biostudies-literature | 2016 Aug

REPOSITORIES: biostudies-literature

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Thermodynamics of freezing and melting.

Pedersen Ulf R UR Costigliola Lorenzo L Bailey Nicholas P NP Schrøder Thomas B TB Dyre Jeppe C JC

Nature communications 20160817

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 a ...[more]

PMID: 27530064

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