Simulating of alcohol adsorption in slitlike micropores of active carbon by the molecular dynamics method

Benzene, methanol, ethanol, and 1,3-propanediol adsorption in model pores of active carbon is studied by the molecular dynamics method using the OPLSAA universal force field with allowance for the microheterogeneous structure of the carbon. It is shown that, in a slitlike pore with a width and a diameter of 0.7 and 3 nm, respectively, adsorbate molecules are, on average, located in parallel with pore walls and have a constant deviation from this position. When few molecules are contained in a limited pore space, they are located independently of one another in two different layers; however, as their concentration increases, initially, aggregates bonded (in the case of alcohols) through hydrogen bonds and, subsequently, dense layers are formed that strongly affect one another.