The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells.
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-N(2) 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.
Sweatman
Martin B
MB
Department of Chemical and Process Engineering, University of Strathclyde, Glasgow G1 1XJ, United Kingdom. martin.sweatman@strath.ac.uk
Atamas
Alexander
A
Leyssale
Jean-Marc
JM