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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3684988]
The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations / Gontrani, Lorenzo; Caminiti, Ruggero. - In: THE JOURNAL OF CHEMICAL PHYSICS. - ISSN 0021-9606. - STAMPA. - 136:7(2012), p. 074505. [10.1063/1.3684988]
The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations
GONTRANI, Lorenzo;CAMINITI, Ruggero
2012
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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3684988]I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
