15-O-02 - Ab-initio simulation of dynamical processes in zeolites

This chapter describes the ab-initio simulation of dynamical processes in zeolites. Ab-initio density-functional molecular dynamics is used to characterize dynamical processes in zeolites. Simulations performed on the structure of gmelinite show that the proton transfer among the O-sites is a spontaneous process enabled in both sodium (Na)-free and Na-zeolite by just one water molecule adsorbed to the acid site. A proton attack of the acid zeolite at the hydrocarbon molecule is investigated at increased temperature of 700 K. In the protonated molecule, a series of proton jumps are observed indicating their high mobility.