COMP 20 |
| This talk describes QM/MM molecular dynamics studies of the reaction of atomic oxygen with liquid squalane at hyperthermal energies. Many different reactive processes are possible, including single and double hydrogen abstraction, hydrogen elimination, and carbon-carbon bond breakage, and some products are trapped while others are not. The effect of liquid structure and dynamics on the results is considered. Detailed comparison with molecular beam measurements is provided. |
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Recent Advances in Studies of Molecular Processes at Interfaces
8:30 AM-12:15 PM, Sunday, August 19, 2007 BCEC -- 156C, Oral
Division of Computers in Chemistry |