The reaction ensemble method for the computer simulation of chemical and phase equilibria. II. The Br-2+Cl-2+BrCl system

The reaction ensemble Monte Carlo (REMC) method [W. R. Smith and B. Triska, J. Chem. Phys. 100, 3019 (1994)] is used to study combined reaction and va por-liquid equilibrium of the Br-2+Cl-2+BrCl system. The substances are mod eled as nonpolar and dipolar two-site Lennard-Jones molecules with Lorentz- Berthelot mixing rules for unlike atoms. No parameters were fitted to any m ixture properties in our calculations. The simulated data are compared with experimental results, and with previous simulation data for the mixture ob tained by an indirect semigrand ensemble approach. The REMC method efficien tly calculates the complete phase compositions, whereas only a limited subs et is available experimentally. The agreement of the simulations with exper iment is good. In the course of this work, we used the Gibbs ensemble Monte Carlo method (which may be regarded as a special case of the REMC method) to calculate the vapor-liquid equilibrium properties of pure BrCl; since th is compound is chemically unstable, such data is experimentally inaccessibl e. (C) 1999 American Institute of Physics. [S0021-9606(99)50112-8].