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The self-referential method for linear rigid bodies: Application to hard and Lennard-Jones dumbbells

Sweatman, M.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

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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.