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

Martin B. Sweatman, Alexander Atamas, Jean-Marc Leyssale

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4 Citations (Scopus)
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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.
Original languageEnglish
Pages (from-to)024101-024101-9
Number of pages9
JournalJournal of Chemical Physics
Volume130
Issue number2
DOIs
Publication statusPublished - Jan 2009

Keywords

  • entropy
  • free energy
  • Lennard-Jones potential
  • monte carlo methods
  • nitrogen

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