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]
Gontrani, L., Caminiti, R. (2012). The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations. THE JOURNAL OF CHEMICAL PHYSICS, 136(7) [10.1063/1.3684988].
The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations
Gontrani, L.
Writing – Original Draft Preparation
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2012-01-01
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]| File | Dimensione | Formato | |
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