Lorena Tribe and Timothy Lloyd. Penn State Berks, Reading, PA
The interactions of small organic molecules with surfaces are of great importance in the chemistry of the atmosphere. The most important parameter when studying the probability of a reaction occurring at the surface after a collision is the time the molecule resides at the surface. The time of residence depends on many variables including the pH. Systematic experimental studies of collisions of alcohols with surfaces of liquids ranging from concentrated sulfuric acid to molten hydroxides are under way. In this work we present a molecular dynamics calculation of gas phase propanol molecules interacting with the surface of molten KOH/NaOH, as an extreme of basicity. Results of calculations from 100 initial positions of the projectile with respect to the surface are analyzed to study both energy transfer at the surface and the detailed interactions of the molecule with the melt.
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Back to The Middle Atlantic Regional Meeting (May 16 - 18, 2007)