The self-referential method combined with thermodynamic integration

Sweatman, M.B. and Atamas, Alexander A. and Leyssale, Jean-Marc (2008) The self-referential method combined with thermodynamic integration. Journal of Chemical Physics, 128 (6). 064102. ISSN 0021-9606 (https://doi.org/10.1063/1.2839881)

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Abstract

The self-referential method [M. B. Sweatman, Phys. Rev. E 72, 016711 (2005)] for calculating the free energy of crystalline solids via molecular simulation is combined with thermodynamic integration to produce a technique that is convenient and efficient. Results are presented for the chemical potential of hard sphere and Lennard-Jones face centered cubic crystals that agree well with this previous work. For the small system sizes studied, this technique is about 100 times more efficient than the parameter hopping technique used previously.

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• Item metadata

  Item type:	Article
  ID code:	13470
  Dates:	Date Event February 2008 Published 11 February 2008 Published Online
  Subjects:	Technology > Chemical technology 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 14:54
  Last modified:	03 Dec 2024 01:10
  URI:	https://strathprints.strath.ac.uk/id/eprint/13470