The self-referential method for linear rigid bodies: application to hard and Lennard-Jones dumbbells.
نویسندگان
چکیده
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.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 130 2 شماره
صفحات -
تاریخ انتشار 2009