CINECA IRIS Institutional Research Information System
IRIS è la soluzione IT che facilita la raccolta e la gestione dei dati relativi alle attività e ai prodotti della ricerca. Fornisce a ricercatori, amministratori e valutatori gli strumenti per monitorare i risultati della ricerca, aumentarne la visibilità e allocare in modo efficace le risorse disponibili.
EnglishWater 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 A Na 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. Variation 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 A Na 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.
Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties / Demontis, P; Gulin-Gonzalez, J; Jobic, H; Masia, M; Sale, R; Suffritti, GB. - In: ACS NANO. - ISSN 1936-0851. - 2:8(2008), pp. 1603-1614. [10.1021/nn800303r]
Scheda prodotto non validato
Attenzione! I dati visualizzati non sono stati sottoposti a validazione da parte dell'ateneo
| Titolo: | Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties | |
| Autori: | ||
| Data di pubblicazione: | 2008 | |
| Rivista: | ||
| Citazione: | Dynamical Properties of Confined Water Nanoclusters: Simulation Study of Hydrated Zeolite NaA: Structural and Vibrational Properties / Demontis, P; Gulin-Gonzalez, J; Jobic, H; Masia, M; Sale, R; Suffritti, GB. - In: ACS NANO. - ISSN 1936-0851. - 2:8(2008), pp. 1603-1614. [10.1021/nn800303r] | |
| Handle: | http://hdl.handle.net/11388/49408 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
File in questo prodotto:
http://hdl.handle.net/11388/49408
Copyright © 2022