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
|
Text (strathprints013468)
strathprints013468.pdf Accepted Author Manuscript Download (150kB)| 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.
Creators(s): | Sweatman, Martin B., Atamas, Alexander and Leyssale, Jean-Marc; | 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: | 20 Jan 2021 18:13 |
URI: | https://strathprints.strath.ac.uk/id/eprint/13468 |
Export data: |