INVESTIGADORES
DEL POPOLO Mario Gabriel
artículos
Título:
Ab initio molecular dynamics simulation of a room temperature ionic liquid
Autor/es:
DEL POPOLO M.G., LYNDEN-BELL R.M., KOHANOFF J.
Revista:
JOURNAL OF PHYSICAL CHEMISTRY B - (Print)
Editorial:
AMER CHEMICAL SOC
Referencias:
Año: 2005 vol. 109 p. 5895 - 5902
ISSN:
1520-6106
Resumen:
Ab
initio molecular dynamics simulations have been performed for the first
time on the room-temperature organic ionic liquid dimethyl imidazolium
chloride [DMIM][Cl] using density functional theory. The aim is to
compare the local liquid structure with both that obtained from two
different classical force fields and from neutron scattering
experiments. The local structure around the cation shows significant
differences compared to both the classical calculations and the neutron
results. In particular, and unlike in the gas-phase ion pair, chloride
ions tend to be located near a ring C-H proton in a position suggesting
hydrogen bonding. The results are used to suggest ways in which the
classical potentials may be improved.