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.

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:	23 Sep 2017 03:05
URI:	https://strathprints.strath.ac.uk/id/eprint/13468
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