The free energy of the metastable supersaturated vapor via restricted ensemble simulations. II. Effects of constraints and comparison with molecular dynamics simulations.
Extensive restricted canonical ensemble Monte Carlo simulations [D. S. Corti and P. Debenedetti, Chem. Eng. Sci. 49, 2717 (1994)] were performed. Pressure, excess chemical potential, and excess free energy with respect to ideal gas data were obtained at different densities of the supersaturated Lennard-Jones (LJ) vapor at reduced temperatures from 0.7 to 1.0. Among different constraints imposed on the system studied, the one with the local minimum of the excess free energy was taken to be the approximated equilibrium state of the metastable LJ vapor. Also, a comparison of our results with molecular dynamic simulations [A. Linhart et al., J. Chem. Phys. 122, 144506 (2005)] was made.
School of Physics and Information Engineering, Jianghan University, Wuhan 430056, People's Republic of China. niechu@hotmail.com
Chu
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Nie
Jun
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Geng
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Marlow