Theoretical calculation of the isotherms of adsorption on active coals using the molecular dynamics method

The previously proposed method for calculating the isotherms of vapor adsorption in a model pore of active coal using the molecular dynamics method is refined and modified with regard to the task of theoretically calculating the isotherms of a large number of adsorbates using the experimental isotherm of one (the standard) vapor. OPLSAA and MM3 atom-atom potentials are used in the calculations. It is shown that, when selecting the effective width of the model pore for the standard vapor in compliance with the theory of the volume filling of micropores, the calculated adsorption isotherms of the standard and other adsorbates quantitatively correspond to the experimental isotherms. The densities and heats of adsorption are estimated.