The structure and adsorption of diatomic fluids in disordered porous media. A Monte Carlo simulation study

Abstract

The adsorption isotherms for diatomic fluids in disordered porous media have been obtained from grand canonical Monte Carlo computer simulation. A disordered porous medium, or matrix, is prepared by quenching an equilibrium configuration of spherical hard core molecules. In addition, canonical Monte Carlo simulations have been performed for equilibrium binary mixtures that represent counterparts of quenched-annealed systems in question. For the same chemical potential of diatomic molecules at a fixed density of matrix species, the structure and the density of the diatomic fluid in the binary mixture and in the quenched medium are very similar. This behaviour holds also for systems with attractive interactions in the region of high temperatures. Observed similarity of the structural and thermodynamic properties of the mixture and the corresponding annealed fluid-quenched matrix system permits the use of the thermodynamics of the mixture to evaluate some properties of quenched-annealed fluids. Calculations were made of the adsorption isotherm of the diatomic fluid in a disordered hard sphere matrix using a successful theoretical equation of state for mixtures, agreement with computer simulation data was excellent.