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.
- free energy
- Lennard-Jones potential
- monte carlo methods
Sweatman, M. B., Atamas, A., & Leyssale, J-M. (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. https://doi.org/10.1063/1.3039190