Water Nanoconfined in Clays: The Structure of Na Vermiculite Revisited by Ab Initio Simulations (Articolo in rivista)

Type
Label
  • Water Nanoconfined in Clays: The Structure of Na Vermiculite Revisited by Ab Initio Simulations (Articolo in rivista) (literal)
Anno
  • 2013-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1021/jp4007944 (literal)
Alternative label
  • Demontis, Pierfranco; Masia, Marco; Suffritti, Giuseppe B. (2013)
    Water Nanoconfined in Clays: The Structure of Na Vermiculite Revisited by Ab Initio Simulations
    in Journal of physical chemistry. C
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Demontis, Pierfranco; Masia, Marco; Suffritti, Giuseppe B. (literal)
Pagina inizio
  • 15583 (literal)
Pagina fine
  • 15592 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 117 (literal)
Rivista
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#pagineTotali
  • 10 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroFascicolo
  • 30 (literal)
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • University of Sassari; Consorzio Interuniv Nazl Sci & Tecnol Mat INSTM; SLACS (literal)
Titolo
  • Water Nanoconfined in Clays: The Structure of Na Vermiculite Revisited by Ab Initio Simulations (literal)
Abstract
  • 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. (literal)
Prodotto di
Autore CNR

Incoming links:


Autore CNR di
Prodotto
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#rivistaDi
data.CNR.it