On the collective properties of water molecules in one-dimensional zeolitic channels

Published as:

Phys. Chem. Chem. Phys., 2001,3, 4158-4163

DOI: 10.1039/B102231H

Abstract:

The collective properties of water molecules hosted in the one-dimensional non-crossing channels of three zeolites are analyzed and discussed. In particular, we present new ab initio molecular dynamics simulations on the behaviour of water in the synthetic zeolite Na-ABW. New IR and thermogravimetric data are also presented and the comparison of these data with those obtained in the study of strictly related zeolites (bikitaite and Li-ABW) shows that moderate differences in the chemical composition and/or in the topology of the zeolite framework lead to quite different dynamical properties of the guest molecules. According to the balance between host–guest and guest–guest interactions, the behaviour of water in these channels ranges from that of a one-dimensional solid wire of hydrogen bonded H2Os to that of a chain of independent water molecules hydrogen bonded to the framework oxygens.