Simulating fluid-solid equilibrium with the Gibbs ensemble

M.B. Sweatman, N. Quirke

Research output: Contribution to journalArticle

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Abstract

The Gibbs ensemble is employed to simulate fluid-solid equilibrium for a shifted-force Lennard-Jones system. This is achieved by generating an accurate canonical Helmholtz free-energy model of the (defect-free) solid phase. This free-energy model is easily generated, with accuracy limited only by finite-size effects, by a single isothermal-isobaric simulation at a pressure not too far from coexistence for which the chemical potential is known. We choose to illustrate this method at the known triple-point because the chemical potential is easily calculated from the coexisting gas. Alternatively, our methods can be used to locate fluid-solid coexistence and the triple-point of pure systems if the chemical potential of the solid phase can be efficiently calculated at a pressure not too far from the actual coexistence pressure. Efficient calculation of the chemical potential of solids would also enable the Gibbs ensemble simulation of bulk solid-solid equilibrium and the grand-canonical ensemble simulation of bulk solids.
Original languageEnglish
Pages (from-to)23-28
Number of pages5
JournalMolecular Simulation
Volume30
Issue number1
DOIs
Publication statusPublished - Jan 2004

Keywords

  • gibbs ensemble
  • grand-canonical ensemble
  • solid-fluid
  • solid-solid
  • triple point
  • chemical engineering

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