Molecular dynamics simulation studies of p-xylene in OH-free Si-MCM-41

Abstract

We report on modeling efforts and molecular dynamics computer simulations of the structure and self-diffusion of p-xylene in OH-free Si-MCM-41 as a function of loading. Both the guest molecules and Si-MCM-41 are modeled as flexible entities. With this newly developped intermolecular force field the average potential energy of p-xylene in the pore increases with increasing loading. The adsorption of p-xylene in MCM-41 is primarily associated with the van der Waals interactions of the model, whereas the contribution from electrostatic interactions is relatively small (about 2 kcal/mol), in accordance with other aromatic hydrocarbons adsorbed in zeolite catalysts. The calculated self-diffusion coefficients of p-xylene in Si-MCM-41 are well comparable with diffusion coefficients of pyridine in MCM-41 and of the same order of magnitude as in liquid p-xylene. Increasing the loading results in non-negligible mutual p-xylene interaction, thus leading to a decrease of the self-diffusion coefficient. © 2005 Verlag der Zeitschrift für Naturforschung.