Abstract:

Canonical ensemble(NVT) Monte Carlo simulations have been carried out to get the chemical potentials of the mixture of nitrogen and benzene by the Widom test particle method. The Lennard-Jones potential model is adopted for the description of interactions between nitrogen and benzene molecules, respectively. The Metropolis sampling method and periodic boundary condition were used in the simulation. The polynomial approximation expressions of the reduced chemical potentials of benzene and nitrogen varying with the reduced pressure at 300.2K and yB=0.0625 obtained by polynomial fitting are to be used in the adsorptive simulation of this mixture.

Key words: Canonical ensemble, Monte Carlo simulation, Widom test particle method, Chemical potentials