Molecular dynamic calculation of isotherms of alcohol adsorption in model pores of active carbon

The molecular dynamics method is used to calculate the isotherms of vapor adsorption in a model pore of active carbon taking into account the microheterogeneous structure of the adsorbent. In the calculations, an additional volume with a nonadsorbing surface (bulk phase) is added to the adsorbing volume of a slitlike model pore with a diameter and a width of approximate to 3 and 0.7 nm, respectively, and the trajectories of molecules are determined. After the dynamic equilibrium is established, the equilibrium numbers of molecules in the adsorption and bulk phases are estimated through averaging over time. Varying the total number of molecules, the necessary number of points is obtained for an isotherm, which, employing the theory of volume filling of micropores, is presented in ordinary coordinates and can be compared with the experimental data.