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

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

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.
LanguageEnglish
Pages024101-024101-9
Number of pages9
JournalJournal of Chemical Physics
Volume130
Issue number2
DOIs
Publication statusPublished - Jan 2009

Fingerprint

rigid structures
Thermodynamics
thermodynamics
Free energy
plastics
free energy
Plastics
simulation
Monte Carlo simulation

Keywords

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

Cite this

Sweatman, Martin B. ; Atamas, Alexander ; Leyssale, Jean-Marc. / The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells. In: Journal of Chemical Physics. 2009 ; Vol. 130, No. 2. pp. 024101-024101-9.
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The self-referential method for linear rigid bodies : application to hard and Lennard-Jones dumbbells. / Sweatman, Martin B.; Atamas, Alexander; Leyssale, Jean-Marc.

In: Journal of Chemical Physics, Vol. 130, No. 2, 01.2009, p. 024101-024101-9.

Research output: Contribution to journalArticle

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