Computer Simulation of Phenol Physisorption on Graphite

CARLOS W. BERTONCINI; HECTOR S. ODETTI; EDUARDO J. BOTTANI

LANGMUIR

AMER CHEMICAL SOC

Lugar: Washington; Año: 2000 vol. 16 p. 7457 - 7463

0743-7463

Physical adsorption of phenol on graphite is studied through canonical (CEMC) and grand canonical (GCMC) ensembles Monte Carlo computer simulations in a wide 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 dipole moment is modeled by placing partial charges over all the atoms of the molecule calculated with AM1 method using 34 orbitals. The effect of electrostatic interactions upon the adsorption process and adsorbed film structure will be discussed. Several features of the gas-solid and gas-gas interaction potentials will be presented. Phenol cross-sectional area is evaluated at different temperatures. The structure of the adsorbed phase is also investigated.