화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.112, No.30, 8966-8974, 2008
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.