2008 Annual Meeting

(533h) Atomistic Simulation Study of Hydrofluorocarbon-Ionic Liquid Mixtures

Authors

Manish S. Kelkar - Presenter, University of Notre Dame
Mark B. Shiflett, DuPont Central Research and Development
Edward J. Maginn, University of Notre Dame
An improved force field for methane and ethane based hydrofluorocarbons (HFCs) is developed. The force field is validated by computing vapor-liquid equilibria and heat of vaporization for each of the HFCs and comparing against available experimental results.

The HFC force field is then used to compute mixture properties with ionic liquids. Properties computed include the solubilities of the HFC molecules in the ionic liquids, densities, and transport properties.