The career of Michael Hochella has covered numerous important topics, and the environmental impacts of nanoparticles has been one of the more well-known areas of study. His ability to bridge the field to molecular scales is remarkable, and Hochella continually demonstrates the need to understand chemistry in detail in order to assess health and environmental effects.  This talk will review work on nanoparticles of rutile, anatase, ferrihydrite, goethite, and silica that has been conducted using the density functional theory (DFT) approach. Often, experimental data is enlightening but ambiguous or incomplete, so DFT can be used to help interpret observations and fill in details missing from various techniques. DFT can shed light on the nucleation and growth of particles, their sorption behavior, and potential mechanisms of negative health effects such as the generation of reactive oxygen species (ROS). In this presentation, the audience is encouraged to use computational chemistry methods to complement experimental observations as part of a toolbox for dealing with the complex and difficult to study world of environmental nanoparticles.

Density functional theory modeling of nanoparticles

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.