Welcome to Family Feud… Theoretical Chemistry Style! Brought to you by: Kristen Marino Porscha McRobbie Seth Morton Alejaudro Pérez Nicholas Valley

Name a major environmental problem facing humanity today. Air Pollution Melting Ice Caps Deforestation El Niño/La Niña People Who Don’t Pick Up After Their Dogs

Name some major air pollutants. Ozone Alkenes CO2 SOx NOx Cow Farts

General Ozonolysis* Reaction Mechanism alkene ozone Hydroxyl Radical Salisbury et al. J. Geophys. Res.106 (2001) *Ozonolysis is the cleavage of an alkene or alkyne with ozone to form organic compounds in which the multiple carbon-carbon bonds has been replaced by a double bond to oxygen. The outcome of the reaction depends on the type of multiple bond being oxidized and the workup conditions.

Name information we would need to properly describe this reaction. Reaction Coordinates Species & Initial Concentrations Temperature Volume/Pressure

Methodology

Name some information we can obtain from the model. Reaction Rates (Compare with Experiment) Concentrations of Products Observe Mechanistic Information About Intermediates Incorporate Other Species for More Comprehensive Simulations (eg. NOx)

What do we want to get out of the model? Example output: van Duin, et al. JACS 127 (2005).

The $10,000 Question..... Can we scale up our model to study more complex systems to include other reaction mechanisms? Monks, Chem Soc Rev (2005)