title: Interplay of water, extra-framework cations and framework atoms in the structure of low-silica zeolites: the case of the natural zeolite Goosecreekite as studied by computer simulation.
abstract: Computational methods are described that model accurately the structure of hydrated Ca-bearing zeolites. Using Goosecreekite as a model system we probe the influence of framework ordering, cation siting and hydration of pores on the structure and its stability. We develop a methodology which allows the location of Al within the framework to be determined together with the position of extra-framework cations, in a stepwise fashion, progressing from an anhydrous model, via a dielectric continuum model, to finally, a fully atomistic model of the water in the intrazeolite pore space. Our methods reveal the complex interplay of short- and long-range interactions on the optimal structure of such materials.
authors.affiliation: Zeolites Engineering Laboratory, Institute of Materials and Reagents (IMRE), University of Havana, Havana, 10400, Cuba. rabdel@imre.oc.uh.cu
authors.forename: A Rabdel
authors.initials: AR
authors.lastname: Ruiz-Salvador
authors.forename: Neyvis
authors.initials: N
authors.lastname: Almora-Barrios
authors.forename: Ariel
authors.initials: A
authors.lastname: Gómez
authors.forename: Dewi W
authors.initials: DW
authors.lastname: Lewis
mesh_terms: D002412:Cations; D003198:Computer Simulation; D004058:Diffusion; D008956:Models, Chemical; D008958:Models, Molecular; D008968:Molecular Conformation; D016062:Porosity; D012822:Silicon Dioxide / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry*; D017641:Zeolites / Q000737:chemistry*
chemical_list: D002412:Cations; D014867:Water; D017641:Zeolites; D012822:Silicon Dioxide