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

2. 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

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

4. 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the cleavage of an alkene or alkyne with ozone to form organic compounds in which the multiple carbon-carbon bonds has been replaced by a double bond to oxygen.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.

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

6. Methodology

7. 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)

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

9. 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)