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.
The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study / Usula Marianna., Mocci Francesca. , Cesare Marincola Flaminia , Porcedda Silvia ,Gontrani Lorenzo ,Caminiti Ruggero. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 140:12(2014), pp. 124503-1-124503-10. [10.1063/1.4869235]
The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study
Gontrani Lorenzo
Membro del Collaboration Group
;
2014
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
