title: Water behaviour in nanoporous aluminosilicates.
abstract: This paper briefly reviews results of molecular dynamics simulation studies of water confined in nanoporous aluminosilicates. The behaviour of confined molecules is shown to be influenced by the nature of the host structure, and the size and the topology of the voids. For some of the systems discussed the ambiguity in results of different modelling studies call for the use of extended potential and structural models. Thus, the use of polarizable force fields was shown to be necessary to take into account the variation of the molecular dipole of confined molecules in different environments.
authors.affiliation: Laboratoire de Spectrochimie Infrarouge et Raman, Université Lille 1, Sciences et Technologie, CNRS; Bâtiment C5, 59655 Villeneuve d'Ascq, France. Konstantin.Smirnov@univ-lille1.fr
authors.forename: Konstantin S
authors.initials: KS
authors.lastname: Smirnov
authors.forename: Daniel
authors.initials: D
authors.lastname: Bougeard
mesh_terms: D000538:Aluminum Silicates / Q000737:chemistry*; D003198:Computer Simulation; D008956:Models, Chemical; D044367:Phase Transition; D012996:Solutions / Q000737:chemistry*; D013499:Surface Properties; D014867:Water / Q000737:chemistry*
chemical_list: D000538:Aluminum Silicates; D012996:Solutions; D014867:Water