Gauge cell method for simulation studies of phase transitions in confined systems

Alexander V. Neimark, Aleksey Vishnyakov

Research output: Contribution to journalArticlepeer-review

142 Scopus citations

Abstract

A method for Monte Carlo studies of phase equilibrium in confined systems is presented using an example of vapor-liquid equilibrium (capillary condensation and evaporation) in cylindrical pores. The method, named the gauge cell method, allows one to construct the full phase diagram of a confined fluid in the form of a van der Waals loop, which includes stable, metastable, and unstable equilibrium states. The phase coexistence is then determined by thermodynamic integration along the metastable and unstable regions of the phase diagram employing Maxwell’s rule of equal areas. The simulation results agree with experimental data on the capillary condensation of nitrogen at its boiling temperature on mesoporous molecular sieves. The method can be applied to other phase transitions in confined systems such as fluid-fluid separation, layering, and freezing.

Original languageEnglish (US)
Pages (from-to)4611-4622
Number of pages12
JournalPhysical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
Volume62
Issue number4
DOIs
StatePublished - 2000
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Statistical and Nonlinear Physics
  • Statistics and Probability
  • Condensed Matter Physics

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