Demontis, Pierfranco and Gulín-González, Jorge and Masia, Marco and Suffritti, Giuseppe Baldovino (2010) The behaviour of water confined in zeolites: molecular dynamics simulations versus experiment. Journal of Physics: Condensed Matter, Vol. 22 (28), p. 284106-284118. eISSN 1361-648X. Article.
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In order to study the behaviour of water adsorbed in zeolites, which are microporous crystalline aluminosilicates, whose channels and cavities of nanometric dimensions can host many different molecules, we developed a sophisticated empirical potential for water, including the full flexibility of the molecule and the correct response to the electric field generated by the cations and by the charged atoms of the aluminosilicate framework. The reproduction of experimental data by our potential model is similar or even better than that obtained from the first principles methods. The results of molecular dynamics simulations of water confined in a variety of zeolites (worm-like clusters in silicalite, spherical nanoclusters in zeolite A and ice-like nanotubes in AlPO4-5 and SSZ-24) at different temperatures and coverage (loading) are discussed in connection with the experimental data, whose overall good reproduction encourages the attempt of an atomic-scale description of structural and dynamical phenomena occurring in confined water, in particular in the supercooled regime. The results are also compared with simulations and experimental data on bulk water.
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