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Water nanoconfined in clays: the structure of Na vermiculite revisited by ab initio simulations

Demontis, Pierfranco and Masia, Marco and Suffritti, Giuseppe Baldovino (2013) Water nanoconfined in clays: the structure of Na vermiculite revisited by ab initio simulations. The Journal of Physical Chemistry. C, Vol. 117 (30), p. 15583-15592. ISSN 1932-7447. eISSN 1932-7455. Article.

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DOI: 10.1021/jp4007944

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The results of Car–Parrinello molecular dynamics simulations of vermiculite clay at the hydration level found in the natural mineral (4 H2O per Na+) are reported. The structure and the vibrational spectrum of the aluminosilicate layer is well reproduced by the simulations. As for the structure of the Na+ cations and of water molecules adsorbed in the interlayer, the ones proposed in X-ray diffraction experimental papers are not in full agreement with the results of neutron diffraction experiments found in literature, yielding only the density profile perpendicular to the aluminosilicate layers, but including hydrogens. Our calculations result in a structure of the interlayer content, which is in agreement with the neutron-diffraction density profile, and yet compatible with X-ray diffraction data. Some features of the adsorbed water resulting from the simulation are an example of incomplete cation hydration and can be of general interest.

Item Type:Article
ID Code:9913
Uncontrolled Keywords:Car–Parrinello molecular dynamics, Na+ cations, water, clay minerals
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-a Nuovi Dipartimenti dal 2012 > Chimica e Farmacia
Publisher:American Chemical Society
Deposited On:25 Jun 2014 09:44

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