Session: Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division


I&EC		Monday, 11 September 2006

8:30 AM-11:50 AM Moscone Center -- Room 252/254, Oral
Computational Material Design in Chemical Industries, Sponsored by Novel Chemistry with Industrial Applications Sub-Division

Organizers:	Anthony Cugini David Sholl Hongmei Wen
8:30 AM		Introductory Remarks
8:45 AM	99	Computational property prediction using the MedeA software platform Alexander Mavromaras, Walter Wolf, Mikael Christensen, Erich Wimmer, P. W. Saxe
9:15 AM	100	Rational design of high-performance polymers George B. Fitzgerald, Cikui Liang, Stephen Todd, Gerhard Goldbeck-Wood
9:45 AM	101	Using first principle approaches for realistic atomic scale simulations Konstantin N. Kudin
10:15 AM		Intermission
10:30 AM	102	Charge transport and actuation in macromolecules by solitons Ju Li, Xi Lin, Sidney Yip
11:00 AM	103	Polarizable force fields for Monte Carlo and molecular dynamics simulations Kenneth D. Jordan, Albert A. DeFusco III, Hao Jiang
11:30 AM	104	Molecular dynamics simulations of metal-organic framework-5 and its interactions with water Jeffery A. Greathouse, Mark D. Allendorf

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