title: The flexibility window in zeolites.
abstract: Today synthetic zeolites are the most important catalysts in petrochemical refineries because of their high internal surface areas and molecular-sieving properties. There have been considerable efforts to synthesize new zeolites with specific pore geometries, to add to the 167 available at present. Millions of hypothetical structures have been generated on the basis of energy minimization, and there is an ongoing search for criteria capable of predicting new zeolite structures. Here we show, by geometric simulation, that all realizable zeolite framework structures show a flexibility window over a range of densities. We conjecture that this flexibility window is a necessary structural feature that enables zeolite synthesis, and therefore provides a valuable selection criterion when evaluating hypothetical zeolite framework structures as potential synthetic targets. We show that it is a general feature that experimental densities of silica zeolites lie at the low-density edge of this window--as the pores are driven to their maximum volume by Coulomb inflation. This is in contrast to most solids, which have the highest density consistent with the local chemical and geometrical constraints.
authors.affiliation: Department of Physics and Astronomy, Arizona State University, Tempe, Arizona 85287-1504, USA.
authors.forename: Asel
authors.initials: A
authors.lastname: Sartbaeva
authors.forename: Stephen A
authors.initials: SA
authors.lastname: Wells
authors.forename: M M J
authors.initials: MM
authors.lastname: Treacy
authors.forename: M F
authors.initials: MF
authors.lastname: Thorpe