The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells

Sweatman, Martin B. and Atamas, Alexander and Leyssale, Jean-Marc (2009) The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells. Journal of Chemical Physics, 130 (2). 024101-024101-9. ISSN 0021-9606

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    Abstract

    The self-referential (SR) method incorporating thermodynamic integration (TI) [Sweatman et al., J. Chem. Phys. 128, 064102 (2008)] is extended to treat systems of rigid linear bodies. The method is then applied to obtain the canonical ensemble Helmholtz free energy of the alpha-N2 and plastic face centered cubic phases of systems of hard and Lennard-Jones dumbbells using Monte Carlo simulations. Generally good agreement with reference literature data is obtained, which indicates that the SR-TI method is potentially very general and robust.

    Creators(s): Sweatman, Martin B., Atamas, Alexander and Leyssale, Jean-Marc;
    Item type:Article
    ID code:13468
    Keywords:entropy, free energy, Lennard-Jones potential, monte carlo methods, nitrogen, Chemical technology, Chemistry, Engineering (General). Civil engineering (General), Physics, Physics and Astronomy(all), Physical and Theoretical Chemistry
    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 15:19
    Last modified:20 Jan 2021 18:13
    URI:https://strathprints.strath.ac.uk/id/eprint/13468
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