Computation of Adsorption of Binary Mixtures of Gases on Active Carbons by the Molecular Dynamics Method

Abstract

It is shown that an earlier-suggested method of computing isotherms of adsorption of vapor mixtures in a sample pore of active carbon using molecular dynamics can be applied for quantitative computation of adsorption isotherms of components of binary gas mixtures at temperatures higher than critical. It is shown that computed adsorption isotherms of mixture components in micropores and on graphene surfaces are quantitatively described by equations of the lattice model.