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.
| Original language | English |
|---|---|
| Pages (from-to) | 024101-024101-9 |
| Number of pages | 9 |
| Journal | Journal of Chemical Physics |
| Volume | 130 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Jan 2009 |
Keywords
- entropy
- free energy
- Lennard-Jones potential
- monte carlo methods
- nitrogen
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Projects
IMPROVED MONTE-CARLO SIMULATION TECHNIQUES FOR CLASSICAL CRYSTALLINE SOLIDS, INCLUDING CONFINED CRYSTALS
Sweatman, M.
Project: Research
Cite this
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