212467 Studies of Structural and Electronic Properties of Polyethyelene Glycol-Polystyrene-Palladium Complex

Monday, March 14, 2011: 3:30 PM
Addams (Hyatt Regency Chicago)
Dodi Heryadi, Supercomputing Laboratory, King Abdullah University of Science and Technology, Thuwal, Saudi Arabia

This study presents an investigation into orientation of polyethyelene glycol, polystyrene, and palladium inside water. Molecular mechanics, semi-empirical and ab initio studies are utilized to further understand the structural and electronic properties of this complex. The solvent model employed in this work is the polarizable continuum model (PCM).  The results show the potential in designing palladium catalysts with enhanced reactivity.

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See more of this Session: Advances In Aromatics and Petrochemicals Processing I
See more of this Group/Topical: Fuels and Petrochemicals Division - See Also Topicals 4, 6, and 7