Processes Relevant to Aerosol ...

Processes Relevant to Aerosol Formation from First Principles Based Theory and Electrospray Ionization Mass Spectrometry Experiment

Advances in theoretical and computational chemistry are making it practical to consider using first principles based methods and simulations to understand the mechanisms and rates of reaction for complex systems. We will summarize some of these methods (particularly the prediction of accurate entropies and free energies and reaction barriers).

We will illustrate this with recent studies relevant for aerosol formation where we compare to recent experiments on the initial interaction of small molecules (e.g. nitric acid and isoprene) with water microdrops using online electrospray ionization mass spectrometry.

Presentation Type: 
Invited Presentation
Author 2: 
Himanshu Mishra
Author 3: 
Shinichi Enami
Author 4: 
Robert J. Nielsen
Author 5: 
Michael R. Hoffmann
Author 6: 
Agustín J. Colussi
Additional Authors: 
no more authors
Author Roles
Corresponding Author: 
William A. Goddard III
Presenting Author: 
William A. Goddard III