Manish S. Kelkar1, Mark B. Shiflett2, Akimichi Yokozeki3, and Edward J. Maginn1. (1) Department of Chemical and Biomolecular Engineering, University of Notre Dame, 182 Fitzpatrick Hall, Notre Dame, IN 46556, (2) Central Research and Development, DuPont Company, Experimental Station, Wilmington, DE 19880-0304, (3) DuPont, Fluoroproducts, Wilmington, DE 19880-0711
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.