New techniques for simulating crystals

M.B. Sweatman

Research output: Contribution to journalArticle

5 Citations (Scopus)

Abstract

Methods for simulating solid crystalline phases are generally not as straightforward as those for fluids. This work discusses the reason for this and reviews some recently developed Monte-Carlo techniques for simulating crystalline phases. The self-referential (SR) method for calculating crystal free energies is described first. This technique is particularly straightforward and it is expected to be very versatile. Next, a novel kind of Gibbs ensemble method adapted to treat crystalline solid-fluid coexistence is described. This technique requires free energy calculations of the crystalline phase as input, and of course, these can be provided by the SR method.
Original languageEnglish
Pages (from-to)897-909
Number of pages12
JournalMolecular Simulation
Volume35
Issue number10-11
DOIs
Publication statusPublished - 2009

Keywords

  • crystals
  • free energy
  • Monte-Carlo simulation
  • Gibbs simulation
  • phase coexistence
  • chemical engineering

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