Simulations of phenol adsorption on activated carbon and carbon black

Abstract

We use grand canonical Monte Carlo and molecular dynamics simulations to study the adsorption of phenol on carbon materials. Activated carbon is modelled by pore size distributions based on DFT methods; carbon black is represented by a single carbon slab with varying percentages of surface atoms removed. GCMC results for the adsorption from the corresponding gas phase gave reasonable agreement with experimental adsorption results. MD simulations, that studied the influence of the presence of water and surface roughness on the arrangement of the adsorbed phenol molecules, showed that the interaction between the adsorbed molecules is strongly influenced by the presence of water.