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Atomistic Simulation Study of Hydrofluorocarbon-Ionic Liquid Mixtures

Wednesday, November 19, 2008: 5:27 PM
Room 104-B (Pennsylvania Convention Center)

Manish S. Kelkar, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN
Mark B. Shiflett, Central Research and Development, DuPont Company, Wilmington, DE
Akimichi Yokozeki, DuPont, Wilmington, DE
Edward J. Maginn, Department of Chemical and Biomolecular Engineering, University of Notre Dame, Notre Dame, IN

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.

Extended Abstract: File Not Uploaded
See more of this Session: Development of Intermolecular Potential Models
See more of this Group/Topical: Engineering Sciences and Fundamentals