New techniques for simulating crystals

Sweatman, M.B. (2009) New techniques for simulating crystals. Molecular Simulation, 35 (10-11). pp. 897-909. ISSN 1029-0435 (http://dx.doi.org/10.1080/08927020902769844)

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.

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• Item metadata

  Item type:	Article
  ID code:	13466
  Dates:	Date Event 2009 Published
  Notes:	Annual Meeting of the American-Institute-of-Chemical-Engineers, Philadelphia, PA, NOV, 2008
  Subjects:	Technology > Chemical technology Science > Chemistry Technology > Engineering (General). Civil engineering (General) Science > Physics
  Department:	Faculty of Engineering > Chemical and Process Engineering
  Depositing user:	Dr Martin Sweatman
  Date deposited:	19 Nov 2009 15:35
  Last modified:	11 Nov 2024 09:10
  URI:	https://strathprints.strath.ac.uk/id/eprint/13466