The atmospheric fine PM is one of two “criteria” pollutants that have not been successfully controlled since the passing of the American Clean Air Act. PM is among the most dangerous but least understood pollutants because of its complexity and high reactivity. Fine PM consists of microscopic water droplets typically containing nitrate, sulfate, nitric acid or sulfuric acid, and other organic matters. We are using the CLUSTER program which discovers candidates for the minima on the cluster potential energy surfaces and then uses a random mating procedure to create new structures. The candidate structures are optimized at the M062X-D3/aug-cc-pVTZ level of theory and reoptimized at MP2/aug-cc-pVTZ to confirm energy orders. We are primarily focusing on nitrate/water and sulfate/water microdroplets. We have found all the structures discovered in previous studies, and in addition, have discovered structures not yet reported in the literature.

Structural exploration and bonding analysis on fine particulate matter using a genetic algorithm

Macromolecular Chemistry: The Second Century

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ACS Spring 2020 National Meeting & Expo

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.