INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Simulation of interfaces between room temperature ionic liquids and other liquids
Autor/es:
LYNDEN-BELL R.M., KOHANOFF J., DEL POPOLO M.G.
Revista:
FARADAY DISCUSSIONS
Editorial:
ROYAL SOC CHEMISTRY
Referencias:
Año: 2005 vol. 129 p. 57 - 67
ISSN:
1364-5498
Resumen:
The
structure and properties of the interfaces between the room temperature
ionic liquid dimethylimidazolium chloride ([dmim]Cl) and different
Lennard-Jones fluids and between ionic liquid and water have been
studied by molecular dynamics simulations, and compared to the ionic
liquid-vapour interface. Two contrasting types of interface were
investigated, thermodynamically stable interfaces between ionic liquid
and vapour and between ionic liquid and Lennard-Jones fluids, and
diffusing interfaces between miscible phases of different compositions
involving water. The density profiles of different species through the
interface are presented. The cations and water molecules near the former
type of interface are aligned relative to the surface, but no
orientational preference was found near or in the broad diffusing
interface. The ionic liquid has a negative electrostatic potential
relative to vapour or Lennard-Jones fluid, but is more positive than
pure water. This contrast is explained in terms of the relative
importance of orientation and concentration differences in the two types
of interface.