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

Journal Article · Fri Mar 28 04:00:00 EDT 2014 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4869235· OSTI ID:22253387

Usula, M.; Marincola, F. Cesare; Porcedda, S. ^[1]; Caminiti, R. ^[2]

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1. Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Cagliari, S.S. 554 Bivio Sestu, 09042 Monserrato (Italy)
2. Dipartimento di Chimica, Università di Roma “La Sapienza,” P.le Aldo Moro 5, I-00185 Roma (Italy)

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.

• OSTI ID: 22253387
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 140; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
DENSITY
MIXTURES
MOLECULAR DYNAMICS METHOD
PYRROLIDONES
SIMULATION
SOLVENTS
SPATIAL DISTRIBUTION
X-RAY DIFFRACTION