Friday, 17 November 2006: 12:30 PM-3:00 PM
Union Square 19 & 20 (Hilton San Francisco)

Computational Molecular Science and Engineering Forum (21)

#666 - Industrial Applications of Computational Chemistry and Molecular Simulations I (21010)
This session is the first of two sessions that present new applications of computational chemistry and molecular simulation to problems of industrial interest. The session will open with a keynote presentation on industrial product development, followed by talks focusing on kinetics and adsorption. Papers are presented that explore novel applications of well-established software as well as more exploratory algorithmic development in a broad range of application areas.
Chair:Martin Sanborn
Cochairs:Jonathan Moore
Phillip R. Westmoreland
12:30 PM666aApplications of Computational Chemistry and Molecular Simulation for Product Development at 3M Company
Richard B. Ross
1:00 PM666bModeling Elementary Reactions in Coke Formation from First Principles
Veronique Van Speybroeck, Karen Hemelsoet, Damian Moran, Leo Radom, Guy B. Marin, Michel Waroquier
1:20 PM666cCarbon Cluster Formation during Thermal Decomposition of Energetic Materials HMX and TATB: a Reactive MD Study
Luzheng Zhang, Adri C. Van Duin, Sergey Zybin, William A. Goddard III, Edward Kober
1:40 PM666dMolecular Simulation Studies on Adsorption of Hazardous Air Pollutants –Hydrogen Cyanide and Methyl Ethyl Ketone
Rasesh Kotdawala, Nikolas Kazantzis, Robert W. Thompson
2:00 PM666eA Density Functional Theory Study of Co Adsorption on Cu-Zsm5 and Cu-Y
Xiaobo Zheng, Alexis T. Bell
2:20 PM666fAdsorption Phenomena of Mercury-Chlorine Species on a Novel Sorbent Derived from Paper Waste
Paul Blowers, Xinxin Li
2:40 PM666gApplication of Computational Chemistry to the Aqueous Phase Oxidation of Hydroxylamine by Nitric and Nitrous Acids
Robert W. Ashcraft, Sumathy Raman, William H. Green

See more of Computational Molecular Science and Engineering Forum

See more of The 2006 Annual Meeting