Friday, November 17, 2006: 12:30 PM-3:00 PM
Union Square 19 & 20 (Hilton San Francisco)
#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 PMApplications of Computational Chemistry and Molecular Simulation for Product Development at 3M Company
Richard B. Ross
1:00 PMModeling Elementary Reactions in Coke Formation from First Principles
Veronique Van Speybroeck, Karen Hemelsoet, Damian Moran, Leo Radom, Guy B. Marin, Michel Waroquier
1:20 PMCarbon 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 PMMolecular Simulation Studies on Adsorption of Hazardous Air Pollutants –Hydrogen Cyanide and Methyl Ethyl Ketone
Rasesh Kotdawala, Nikolas Kazantzis, Robert W. Thompson
2:00 PMA Density Functional Theory Study of Co Adsorption on Cu-Zsm5 and Cu-Y
Xiaobo Zheng, Alexis T. Bell
2:20 PMAdsorption Phenomena of Mercury-Chlorine Species on a Novel Sorbent Derived from Paper Waste
Paul Blowers, Xinxin Li
2:40 PMApplication of Computational Chemistry to the Aqueous Phase Oxidation of Hydroxylamine by Nitric and Nitrous Acids
Robert W. Ashcraft, Sumathy Raman, William H. Green

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