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Pressure-energy correlations in liquids. V. Isomorphs in generalized Lennard-Jones systems
6. M. P. Allen and D. J. Tildesley, Computer Simulation of Liquids (Oxford University Press, New York, 1987).
7. J. P. Hansen and J. R. McDonald, Theory of Simple Liquids, 3ed ed. (Academic, New York, 2005).
9. G. Harrison, The Dynamic Properties of Supercooled Liquids (Academic, New York, 1976).
10. S. Brawer, Relaxation in Viscous Liquids and Glasses (American Ceramic Society, Columbus, OH, 1985).
11. I. Gutzow and J. Schmelzer, The Vitreous State: Thermodynamics, Structure, Rheology, and Crystallization (Springer, Berlin, 1995).
16. K. Binder and W. Kob, Glassy Materials and Disordered Solids: An Introduction to their Statistical Mechanics (World Scientific, Singapore, 2005).
19. N. L. Ellegaard, T. Christensen, P. V. Christiansen, N. B. Olsen, U. R. Pedersen, T. B. Schrøder, and J. C. Dyre, J. Chem. Phys. 126, 074502 (2007).
35. P. G. Debenedetti, F. H. Stillinger, T. M. Truskett, and C. J. Roberts, J. Phys. Chem. B 103, 7390 (1999).
Unless otherwise stated, simulations were performed using a newly developed molecular dynamics code optimized for NVIDIA graphics cards. The code is available as open source at http://rumd.org
. Potentials were cut and shifted at 2.5σαβ
. Reported potentials and virials do not include contributions beyond the cut-off.
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This series of papers is devoted to identifying and explaining the properties of strongly correlating liquids, i.e., liquids with more than 90% correlation between their virial W and potential energy U fluctuations in the NVT ensemble. Paper IV [N. Gnan et al. , J. Chem. Phys.131, 234504 (2009)] showed that strongly correlating liquids have “isomorphs,” which are curves in the phase diagram along which structure, dynamics, and some thermodynamic properties are invariant in reduced units. In the present paper, using the fact that reduced-unit radial distribution functions are isomorph invariant, we derive an expression for the shapes of isomorphs in the WU phase diagram of generalized Lennard-Jones systems of one or more types of particles. The isomorph shape depends only on the Lennard-Jones exponents; thus all isomorphs of standard Lennard-Jones systems (with exponents 12 and 6) can be scaled onto a single curve. Two applications are given. One tests the prediction that the solid-liquid coexistence curve follows an isomorph by comparing to recent simulations by Ahmed and Sadus [J. Chem. Phys.131, 174504 (2009)]. Excellent agreement is found on the liquid side of the coexistence curve, whereas the agreement is less convincing on the solid side. A second application is the derivation of an approximate equation of state for generalized Lennard-Jones systems by combining the isomorph theory with the Rosenfeld-Tarazona expression for the temperature dependence of the potential energy on isochores. It is shown that the new equation of state agrees well with simulations.
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