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 (https://doi.org/10.1063/1.3039190)

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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.

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• Item metadata

  Item type:	Article
  ID code:	13468
  Dates:	Date Event January 2009 Published
  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:	16 Dec 2024 01:23
  URI:	https://strathprints.strath.ac.uk/id/eprint/13468