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.

Usula Marianna., M.F. (2014). The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study. THE JOURNAL OF CHEMICAL PHYSICS, 140(12), 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.
2014
Usula Marianna., M.F. (2014). The structural organization of N-methyl-2-pyrrolidone plus water mixtures: A densitometry, x-ray diffraction, and molecular dynamics study. THE JOURNAL OF CHEMICAL PHYSICS, 140(12), 124503-1-124503-10 [10.1063/1.4869235].
Usula Marianna., Mocci Francesca. , Cesare Marincola Flaminia , Porcedda Silvia ,Gontrani Lorenzo ,Caminiti Ruggero
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11585/644946
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