Picture of neon light reading 'Open'

Discover open research at Strathprints as part of International Open Access Week!

23-29 October 2017 is International Open Access Week. The Strathprints institutional repository is a digital archive of Open Access research outputs, all produced by University of Strathclyde researchers.

Explore recent world leading Open Access research content this Open Access Week from across Strathclyde's many research active faculties: Engineering, Science, Humanities, Arts & Social Sciences and Strathclyde Business School.

Explore all Strathclyde Open Access research outputs...

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

[img]
Preview
PDF (strathprints013468.pdf)
strathprints013468.pdf - Accepted Author Manuscript

Download (252kB) | Preview

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.