INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Molecular dynamics simulation of ionic liquids: The effect of electronic polarizability
Autor/es:
YAN T.Y., BURNHAM C.J., DEL POPOLO M.G., VOTH G.A.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B - (Print)
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2004 vol. 108 p. 11877 - 11881
ISSN:
1520-6106
Resumen:
An electronically polarizable model has been developed for the ionic liquid 1-ethyl-3-methylimidazolium nitrate (EMIM+/NO3-). Molecular dynamics simulation studies were then performed on both the polarizable and nonpolarizable versions of the model. Comparisons of shear viscosity and diffusion constants at 400 K show that the effects of polarizability are quite substantial and the polarizable model results are in better agreement with the experimental values.
