The reaction ensemble method for the computer simulation of chemical and phase equilibria. I. Theory and basic examples
WR Smith, B Triska - The Journal of chemical physics, 1994 - pubs.aip.org
We present a new efficient Monte Carlo method for the molecular‐based computer
simulation of chemical systems undergoing any combination of reaction and phase
equilibria. The method requires only a knowledge of the species intermolecular potentials
and their ideal‐gas properties, in addition to specification of the system stoichiometry and
thermodynamic constraints. It avoids the calculation of chemical potentials and fugacities, as
is similarly the case for the Gibbs ensemble method for phase equilibrium simulations. The …
simulation of chemical systems undergoing any combination of reaction and phase
equilibria. The method requires only a knowledge of the species intermolecular potentials
and their ideal‐gas properties, in addition to specification of the system stoichiometry and
thermodynamic constraints. It avoids the calculation of chemical potentials and fugacities, as
is similarly the case for the Gibbs ensemble method for phase equilibrium simulations. The …
The reaction ensemble method for the computer simulation of chemical and phase equilibria. II. The system
The reaction ensemble Monte Carlo (REMC) method [WR Smith and B. Třı́ska, J. Chem.
Phys. 100, 3019 (1994)] is used to study combined reaction and vapor–liquid equilibrium of
the Br 2+ Cl 2+ BrCl system. The substances are modeled as nonpolar and dipolar two-site
Lennard-Jones molecules with Lorentz–Berthelot mixing rules for unlike atoms. No
parameters were fitted to any mixture properties in our calculations. The simulated data are
compared with experimental results, and with previous simulation data for the mixture …
Phys. 100, 3019 (1994)] is used to study combined reaction and vapor–liquid equilibrium of
the Br 2+ Cl 2+ BrCl system. The substances are modeled as nonpolar and dipolar two-site
Lennard-Jones molecules with Lorentz–Berthelot mixing rules for unlike atoms. No
parameters were fitted to any mixture properties in our calculations. The simulated data are
compared with experimental results, and with previous simulation data for the mixture …