Critical point and phase behavior of the pure fluid and a Lennard-Jones mixture

Monte Carlo simulations in the grand canonical ensemble were used to obtain liquid-vapor coexistence curves and critical points of the pure fluid and a binary mixture of Lennard-Jones particles. Critical parameters were obtained from mixed-field finite-size scaling analysis and subcritical coexistence data from histogram reweighting methods. The critical parameters of the untruncated Lennard-Jones potential were obtained as T-c* = 1.3120 +/- 0.0007, rho(c)* = 0.316 +/- 0.001 and p(c)* = 0.1279 +/- 0.0006. Our results for the critical temperature and pressure are not in agreement with the recent study of Caillol [J. Chem. Phys. 109, 4885 (1998)] on a four-dimensional hypersphere. Mixture parameters were epsilon(1) = 2 epsilon(2) and sigma(1) = sigma(2), with Lorentz-Berthelot combining rules for the unlike-pair interactions. We determined the critical point at T*=1.0 and pressure-composition diagrams at three temperatures. Our results have much smaller statistical uncertainties relative to comparable Gibbs ensemble simulations. (C) 1998 American Institute of Physics. [S0021-9606(98)51248-2].