The structure of liquid N-methyl pyrrolidone probed by x-ray scattering and molecular simulations

The Journal of Chemical Physics
Lorenzo Gontrani, Ruggero Caminiti

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.

References

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Citations

Aug 15, 2014·The Journal of Physical Chemistry. B·Marianna UsulaFlaminia Cesare Marincola
Nov 2, 2014·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marco CampetellaRuggero Caminiti
Aug 25, 2018·The Journal of Physical Chemistry. B·Nadir S BasmaChristopher A Howard
Jan 3, 2013·The Journal of Physical Chemistry Letters·Jeevapani J HettigeClaudio J Margulis
Mar 17, 2020·Langmuir : the ACS Journal of Surfaces and Colloids·Masahiro KitabataSusumu Okazaki

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Methods Mentioned

BETA
x-ray diffraction
X-ray
neutron scattering
x-ray scattering

Software Mentioned

ptraj
PMEMD
GAFF
AMBER
PACKMOL
TIPVOD

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