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The structural orga...
The structural organization of N-methyl-2-pyrrolidone plus water mixtures : A densitometry, x-ray diffraction, and molecular dynamics study
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Usula, M. (author)
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- Mocci, Francesca (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK),University of Cagliari
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Marincola, F. Cesare (author)
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Porcedda, S. (author)
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Gontrani, L. (author)
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Caminiti, R. (author)
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(creator_code:org_t)
- AIP Publishing, 2014
- 2014
- English.
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In: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 140:12, s. 124503-
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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