Demontis, Pierfranco and Stara, Giovanna and Suffritti, Giuseppe Baldovino (2002) Molecular dynamics simulation of water confined in zeolites. Studies in Surface Science and Catalysis, Vol. 142 (Part 2), p. 1931-1938. ISSN 0167-2991. Article.
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Extended nanosecond scale MD simulations of water in bikitaite, silicalite and natrolite are illustrated. These systems are representative of different kinds of absorption of water in zeolites: hydrogen-bonded linear chains of water moleculars (bikitaite), water in hydrophobic materials (silicalite) and water molecules held in fixed ordered positions (natrolite). Results are in line with experimental results and with Car-Parrinello simulations, when available. The different microscopic behaviour of water in each considered zeolite is discussed.
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