Monte carlo simulations of adsorption in a slitlike pore for binary mixtures of butane and carbon dioxide at supercritical conditions

Abstract

The Gibbs ensemble MC method has been used for computing adsorption equilibria for binary mixtures of butane and CO 2 in a slitpore of width 2 nm at 344.3 K and two pressures, 6 and 10 MPa. The adsorption of butane from supercritical CO 2 decreases with increasing pressure while the adsorption of CO 2 increases with increasing pressure; the enhanced solubility in supercritical CO 2 has been illustrated for the major reason of the adsorption decrease of butane. The local density profile and the radial distribution functions in a pore are shown for each component. Three-dimensional graphics is shown to be a powerful technique for representing the radial distribution functions to understand the molecular structure in a slitpore.