Radial density distribution of the metastable supersaturated vapor via restricted ensemble simulations.
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Extensive restricted canonical ensemble Monte Carlo simulations [D. S. Corti and P. Debenedetti, Chem. Eng. Sci. 49, 2717 (1994)] for the supersaturated Lennard--Jones (LJ) vapor were performed. These simulations were conducted at different densities and reduced temperatures from 0.7 to 1.0 and the radial density distribution functions were obtained, most of which are unavailable via integral equation theory due to phase separations. Among different constraints imposed on the system studied, the one with the local minimum of the excess free energy was taken to be the one that approximates the equilibrium state of the metastable LJ vapor. For the slightly saturated state points, where integral equation theory does have a solution, compared with our simulations, differences of the radial density distribution functions were found and they are attributed to ignoring density fluctuations in the integral equation theory.
Phys Rev E Stat Nonlin Soft Matter Phys
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