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Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model

Demontis, Pierfranco and Gulín-González, Jorge and Suffritti, Giuseppe Baldovino (2006) Molecular dynamics simulation study of superhydrated perdeuterated natrolite using a new interaction potential model. The Journal of Physical Chemistry. B, Vol. 110 (14), p. 7513-7518. eISSN 1520-5207. Article.

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DOI: 10.1021/jp060503c

Abstract

To test a new interaction potential, molecular dynamics simulations of zeolite natrolite were performed for the structures under ambient conditions hydrated by perdeuterated water and at high pressure (1.87 GPa) in the superhydrated phase, which were recently studied by neutron diffraction. The experimental structures were reproduced with reasonable accuracy, and the hydrogen bond features are discussed. As in ordinary natrolite, a flip motion of water molecules around the HOH bisector is found, which, together with translational oscillations, gives rise to transient hydrogen bonds between water molecules, which do not appear from experimental equilibrium coordinates. The dynamics of water molecules can explain some problems encountered in refining the experimental structure. Vibrational spectra of natrolite containing perdeuterated water, which are not yet measured, were simulated, and their qualitative trend is discussed.

Item Type:Article
ID Code:389
Status:Published
Refereed:Yes
Uncontrolled Keywords:Interaction potential, molecular dynamics simulation, zeolite natrolite, hydrogen bonds
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:1520-5207
Deposited On:18 Aug 2009 10:02

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