(533h) Atomistic Simulation Study of Hydrofluorocarbon-Ionic Liquid Mixtures
AIChE Annual Meeting
2008
2008 Annual Meeting
Engineering Sciences and Fundamentals
Development of Intermolecular Potential Models
Wednesday, November 19, 2008 - 5:27pm to 5:45pm
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.