title: The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations.
abstract: The structural properties of liquid N-methyl pyrrolidone have been investigated by combining energy dispersive x-ray diffraction experiments and molecular dynamics simulations with generalized AMBER force field. A very good agreement between theoretical and experimental diffraction patterns was achieved. The analysis of the radial distribution functions shows that the methyl-carbonyl H-bond network observed in the crystal structure is partly preserved in the liquid structure.
authors.affiliation: CNR-Istituto di Struttura della Materia, Area della Ricerca di Roma Tor Vergata, Via del Fosso del Cavaliere 100, I-00133 Roma, Italy. l.gontrani@caspur.it
authors.forename: Lorenzo
authors.initials: L
authors.lastname: Gontrani
authors.forename: Ruggero
authors.initials: R
authors.lastname: Caminiti