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Dynamical properties of confined water nanoclusters: simulation study of hydrated zeolite NaA: structural and vibrational properties

Demontis, Pierfranco and Gulín-González, Jorge and Jobic, Hervé and Masia, Marco and Sale, Roberto and Suffritti, Giuseppe Baldovino (2008) Dynamical properties of confined water nanoclusters: simulation study of hydrated zeolite NaA: structural and vibrational properties. ACS Nano, Vol. 2 (8), p. 1603-1614. eISSN 1936-086X. Article.

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DOI: 10.1021/nn800303r

Abstract

Water nanoclusters confined to zeolitic cavities have been extensively investigated by various experimental techniques. We report a series of molecular dynamics simulations at different temperatures and for water nanoclusters of different sizes in order to attempt an atomistic interpretation of the properties of these systems. The cavities of zeolite NaA are spherical in shape and about 1 nm in diameter and can host nanoclusters of water containing nearly up to 24 water molecules. A modified interaction potential, yielding a better reproduction of experimental hydration energy and water diffusivity across a number of different zeolites, is proposed. Molecular dynamics simulations reproduce the known experimental structural features obtained by X-ray diffraction. Variations of simulated vibrational IR and IINS spectra with temperature and size of nanoclusters are in good agreement with experiment. The simulated water nanoclusters in zeolite NaA are found to be too small to crystallize and, at low temperature, behave as amorphous ice, in agreement with recent experimental results for similar water nanoclusters in reverse micelles.

Item Type:Article
ID Code:3633
Status:Published
Refereed:Yes
Uncontrolled Keywords:Water nanoclusters, zeolitic cavities, molecular dynamics
Subjects:Area 03 - Scienze chimiche > CHIM/02 Chimica fisica
Divisions:002 Altri enti e centri di ricerca del Nord Sardegna > INSTM-Consorzio Interuniversitario Nazionale per la Scienza e la Tecnologia dei Materiali, Unità di ricerca di Sassari
001 Università di Sassari > 01 Dipartimenti > Chimica
Publisher:American Chemical Society
eISSN:1936-086X
Deposited On:23 Mar 2010 13:24

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