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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

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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.

    Item type: Article
    ID code: 13470
    Keywords: crystal structure, free energy, molecular dynamics method, thermodynamics, chemical engineering, Chemical technology, Engineering (General). Civil engineering (General), Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry
    Subjects: Technology > Chemical technology
    Technology > Engineering (General). Civil engineering (General)
    Science > Physics
    Department: Faculty of Engineering > Chemical and Process Engineering
    Related URLs:
      Depositing user: Dr Martin Sweatman
      Date Deposited: 19 Nov 2009 14:54
      Last modified: 05 Sep 2014 13:22
      URI: http://strathprints.strath.ac.uk/id/eprint/13470

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