Water molecules in single file: first-principles studies of one-dimensional water chains in zeolites

Green open access version of the paper:
Water molecules in single file: first-principles studies of one-dimensional water chains in zeolites
Published as:
J. Phys. Chem. B, 2001, 105 (15), pp 3012–3016
DOI: 10.1021/jp002752l

Abstract:
The static and dynamical properties of one-dimensional water chains confined in zeolitic channels are studied by means of the Car Parrinello method. The properties of such an unusual water structure, present in zeolites Li−ABW and bikitaite, are reported and compared. Differences in the zeolitic frameworks are responsible for the different properties of the water chains. A more rigid chain structure is found in bikitaite, whereas our calculations predict that in Li−ABW water molecules are allowed some rotational degrees of freedom. We interpret such a finding on the basis of the different strengths of host−guest dipolar interactions. Weaker interactions in Li−ABW allow for rotation of water molecules.