Estimation of the liquid-vapor spinodal from interfacial properties obtained from molecular dynamics and lattice Boltzmann simulations

A. R. Imre, G. Mayer, G. Házi, R. Rozas, T. Kraska

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Abstract

Interfacial pressure and density profiles are calculated from molecular dynamics and lattice Boltzmann simulations of a liquid film in equilibrium with its vapor. The set of local values of tangential pressure and density along an interface exhibits a van der Waals-type loop; starting from the stable vapor bulk phase one passes through metastable and unstable states to the stable liquid bulk phase. The minimum and maximum values of the profile of tangential pressure are related to the liquid and vapor spinodal states, respectively. The spinodal pressures turn out to be linearly related to the extreme values of the tangential pressure in the interface. The comparison with equations of state shows good agreement with the simulation results of the spinodals. In addition the properties of the metastable region are obtained. Based on this investigation a method is proposed for the estimation of the liquid spinodal from experimentally obtained interfacial properties. Estimations for water and helium are presented.

Original languageEnglish
Article number114708
JournalJournal of Chemical Physics
Volume128
Issue number11
DOIs
Publication statusPublished - Mar 28 2008

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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