Analysis of the Adsorption of Gases and Vapors on Carbon Surfaces Using the Molecular Dynamics Method

Abstract

A molecular dynamic experiment is carried out for analyzing the isotherms of adsorption on a graphene surface at temperatures below and above the critical values for adsorptives. It is shown that the monomolecular isotherms of gas adsorption on the flat carbon surfaces can be described using the set of equations of the lattice model and the equations of the theory of the volume filling of micropores (TVFM). The obtained results are compared with the experimental data on adsorption in micropores of active carbons. When describing the isotherms of polymolecular adsorption with the use of the BET and the Aranovich equations, the filling of each layer is analyzed.