The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study
2014 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 140, no 12, 124503- p.Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2014. Vol. 140, no 12, 124503- p.
IdentifiersURN: urn:nbn:se:su:diva-103982DOI: 10.1063/1.4869235ISI: 000334169000043OAI: oai:DiVA.org:su-103982DiVA: diva2:720893
FunderCarl Tryggers foundation