Liquid-phase structure of dialkylimidazolium ionic liquids from computer simulations.
We present a detailed computational study of the structure of ionic liquids based on the imidazolium cation. Both imidazolium-ring stacking and hydrogen bonding behavior are investigated from radial and spatial orientational distribution functions, as well as orientational correlation functions. The alkyl chain size and anion effect on the liquid structure are provided and discussed. Our results support models for liquid organization comparable to those formulated on the basis of experimental observations.
de Andrade
Jones
J
Grupo de Química Teórica, Instituto de Química, Universidade Federal do Rio Grande do Sul, Av. Bento Gonçalves 9500, 91540-000, Porto Alegre - RS, Brazil.
Böes
Elvis S
ES
Stassen
Hubert
H