Computer simulations of transport properties in ionic liquids

Ionic liquids are a potential major player in the development of green process industries and in particular for the processing of biomass feedstock. The highly viscous nature of ionic liquids, however, in general implies slow mass transfer. Diffusion in these fluids is two orders of magnitude slower than in conventional solvents. Diffusion rates are comparable to that in rubbery or even certain glassy polymers. Mass transfer in ionic liquids may become the rate-limiting step in practical applications. This effect has already been observed for several reaction schemes studied in ionic liquids. A thorough understanding of diffusive mass transport in ionic liquids is therefore an important prerequisite for design of ionic liquid-based processes. Today, predictive models for multicomponent diffusion still contain high uncertainty even for simple fluids.