POTENTIAL MAPS OF METHANE, WATER, AND METHANOL IN SILICALITE

The interaction energy of silicalite with methane, methanol, and water has been calculated and optimized with respect to the orientation for many positions inside the channels. The calculations were performed in the atom-atom approximation with parameters deduced from ab initio studies of small systems. The electrostatic terms are evaluated by using charges and dipoles distributed on all the atoms. Approximate values of heat of adsorption and diffusion barriers are deduced from the potential maps and compared to experimental results. © 1990 American Chemical Society.