skip to main content

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

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.
Authors:
; ;  [1] ;  [1] ;  [2] ;  [3] ;  [4] ;  [5]
  1. Dipartimento di Scienze Chimiche e Geologiche, Università degli Studi di Cagliari, S.S. 554 Bivio Sestu, 09042 Monserrato (Italy)
  2. (Sweden)
  3. CNR – Istituto di Struttura della Materia, Area della Ricerca di Roma Tor Vergata, Via del Fosso del Cavaliere 100, I-00133 Roma (Italy)
  4. (Italy)
  5. Dipartimento di Chimica, Università di Roma “La Sapienza,” P.le Aldo Moro 5, I-00185 Roma (Italy)
Publication Date:
OSTI Identifier:
22253387
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 12; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DENSITY; MIXTURES; MOLECULAR DYNAMICS METHOD; PYRROLIDONES; SIMULATION; SOLVENTS; SPATIAL DISTRIBUTION; X-RAY DIFFRACTION