A Computational
and Experimental Study of the Heat
Transfer Properties of Nine Different Ionic Liquids
- Publication date
- Publisher
Abstract
New
experimental thermal conductivity, density, viscosity, glass
transition temperature, and heat capacity values were measured for
nine ionic liquids (ILs): [emim][TFA], [emim][OTf], [emim][DEP], [emim][MeSO<sub>3</sub>], [emim][SCN], [hmim][Tf<sub>2</sub>N], [bDMApy][Tf<sub>2</sub>N], [hDMApy][Tf<sub>2</sub>N], and [hmDMApy][Tf<sub>2</sub>N]. Classical
molecular mechanics force fields were developed and used to calculate
thermodynamic and transport properties for these ILs using molecular
dynamics. Two versions of each force field were developed: one with
integer charges of ± 1 and one with all charges scaled by 0.8.
The force fields with total charges of ± 0.8 generally gave better
agreement with experimental results. Very good agreement was obtained
for density and heat capacity. Simulated values for thermal conductivity
slightly overpredicted experimental results but captured trends between
different ILs very well. Experimental Prandtl numbers were determined
as a function of temperature and can exceed 10 000 at low temperature.
Prandtl numbers on the order of 100–1000 were observed above
330 K. These values suggest that heat transfer with ionic liquids
will be dominated by convective effects