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 |
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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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IMPROVED MONTE-CARLO SIMULATION TECHNIQUES FOR CLASSICAL CRYSTALLINE SOLIDS, INCLUDING CONFINED CRYSTALS
Sweatman, M.
Project: Research