Computer simulation of phenol physisorption on graphite

Physical adsorption of phenol on graphite is studied through canonical (CEM C) and grand canonical (GCMC) ensembles Monte Carlo computer simulations in a nide temperature range. Adsorbate-adsorbent interactions are modeled by employing the well-known potential developed by Steele. Adsorbate-adsorbate interactions include dispersion and electrostatic interactions. Phenol's d ipole moment is modeled by placing partial charges over all the atoms of th e molecule calculated with AM1 method using 34 orbitals. The effect of elec trostatic interactions upon the adsorption process and adsorbed film struct ure will be discussed. Several features of the gas-solid and gas-gas intera ction potentials will be presented. Phenol cross-sectional area is evaluate d at different temperatures. The structure of the adsorbed phase is also in vestigated.