Fluid Phase Equilibria, Vol.144, No.1-2, 245-256, 1998
Computer simulation studies of adsorption characteristics in supercritical fluids
Monte Carlo simulation methods are combined for studying the adsorption equilibrium characteristics in supercritical fluids (SCF) : (i) the adsorption isotherms of adsorbate diluted in SCF and (ii) the distribution coefficient of adsorbate at infinite dilution. Carbon dioxide, benzene, and a slitpore of graphite plane walls are selected as a model system by use of the Lennard-Jones potential for representing interaction potentials. The calculated adsorption isotherms and the distribution coefficients have been interpreted by two factors : the solvent power of SCF and the competitive adsorptions in the adsorbed phase.
Keywords:MONTE-CARLO SIMULATION;CARBON-DIOXIDE;ACTIVATED CARBON;BENZENE;CHROMATOGRAPHY;EQUILIBRIUM;MIXTURES;EQUATION;SILICA;PORES