Computational studies in zeolite science: An investigation of guest-host interactions

Molecular phenomena of importance in zeolite catalyst research are studied. The synthesis of zeolites, the modification of catalytic properties of zeolites (ion exchange), and the study of adsorption and diffusion phenomena in zeolites are considered. Theoretical methods of Monte Carlo statistics, molecular dynamics, lattice energy minimization calculation and statistical calculations are combined with experimental work covering pulsed field gradient nuclear magnetic resonance spectroscopy, IR and zeolite synthesis. The following studies are detailed: a method to simulate adsorption in zeolites; the dynamics of the adsorption process; the dynamics of the interaction between occluded template molecules and zeolites in the as-made form after synthesis; and the location of exchanged divalent cations (especially Ni(2+)) in siliceous zeolites.