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
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]
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