The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study (Articolo in rivista)

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Label
  • The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study (Articolo in rivista) (literal)
Anno
  • 2014-01-01T00:00:00+01:00 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#doi
  • 10.1063/1.4869235 (literal)
Alternative label
  • M. Usula, F. Mocci, F. Cesare Marincola, S. Porcedda, L. Gontrani, R. Caminiti (2014)
    The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study
    in THE JOURNAL OF CHEMICAL PHYSICS; AIP, American institute of physics, Melville, NY (Stati Uniti d'America)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • M. Usula, F. Mocci, F. Cesare Marincola, S. Porcedda, L. Gontrani, R. Caminiti (literal)
Pagina inizio
  • 124503 (literal)
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  • 140 (literal)
Rivista
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  • 12 (literal)
Note
  • Scopu (literal)
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  • Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Cagliari, S.S. 554 Bivio Sestu, 09042 Monserrato, Italy Department of Materials and Environmental Chemistry, Arrhenius Laboratory, Stockholm University, S-106 91 Stockholm, Sweden CNR - Istituto di Struttura della Materia, Area della Ricerca di Roma Tor Vergata, Via del Fosso del Cavaliere 100, I-00133 Roma, Italy Dipartimento di Chimica, Università di Roma \"La Sapienza,\" P.le Aldo Moro 5, I-00185 Roma, Italy (literal)
Titolo
  • The structural organization of N-methyl-2-pyrrolidone + water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study (literal)
Abstract
  • A combined approach of molecular dynamics simulations, wide angle X-ray scattering experiments, and density measurements was employed to study the structural properties of N-methyl-2-pyrrolidone (NMP) + water mixtures over the whole concentration range. Remarkably, a very good agreement between computed and experimental densities and diffraction patterns was achieved, especially if the effect of the mixture composition on NMP charges is taken into account. Analysis of the intermolecular organization, as revealed by the radial and spatial distribution functions of relevant solvent atoms, nicely explained the density maximum observed experimentally. (literal)
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