Computational Molecular Science and Engineering Forum | |||
| Session 666 - Industrial Applications of Computational Chemistry and Molecular Simulations I | |||
| 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 | ||
| 666a | Applications of Computational Chemistry and Molecular Simulation for Product Development at 3M Company Richard B. Ross | ||
| 666b | Modeling Elementary Reactions in Coke Formation from First Principles Veronique Van Speybroeck, Karen Hemelsoet, Damian Moran, Leo Radom, Guy B. Marin, Michel Waroquier | ||
| 666c | Carbon 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 | ||
| 666d | Molecular Simulation Studies on Adsorption of Hazardous Air Pollutants –Hydrogen Cyanide and Methyl Ethyl Ketone Rasesh Kotdawala, Nikolas Kazantzis, Robert W. Thompson | ||
| 666e | A Density Functional Theory Study of Co Adsorption on Cu-Zsm5 and Cu-Y Xiaobo Zheng, Alexis T. Bell | ||
| 666f | Adsorption Phenomena of Mercury-Chlorine Species on a Novel Sorbent Derived from Paper Waste Paul Blowers, Xinxin Li | ||
| 666g | Application 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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