Computationally Efficient Prediction of Ionic Liquid Properties.
Due to fundamental differences, room-temperature ionic liquids (RTIL) are significantly more viscous than conventional molecular liquids and require long simulation times. At the same time, RTILs remain in the liquid state over a much broader temperature range than the ordinary liquids. We exploit the ability of RTILs to stay liquid at several hundred degrees Celsius and introduce a straightforward and computationally efficient method for predicting RTIL properties at ambient temperature. RTILs do not alter phase behavior at 600-800 K. Therefore, their properties can be smoothly extrapolated down to ambient temperatures. We numerically prove the validity of the proposed concept for density and ionic diffusion of four different RTILs. This simple method enhances the computational efficiency of the existing simulation approaches as applied to RTILs by more than an order of magnitude.
†MEMPHYS - Center for Biomembrane Physics, Syddansk Universitet, Odense M. 5230, Kingdom of Denmark.|‡Department of Chemistry, University of Rochester, Rochester, New York 14627, United States.
Vitaly V
VV
Chaban
‡Department of Chemistry, University of Rochester, Rochester, New York 14627, United States.
Oleg V
OV
Prezhdo
diffusion; high temperature; ionic liquids; molecular dynamics