department of chemistry seminar...“computations of physical and electronic structure of stacks of...
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Department of Chemistry
Phone: (202) 994-6121 Fax: (202) [email protected]:
Washington, DC 20052800 22nd street, NW | SEH 4000
Website: http://chemistry.columbian.gwu.edu
Jennifer Giaccai
Friday, May 12, 2017 SEH B1220 2:00 - 3:00 PM Refreshments will be served at 1:45 PM
“Computations of Physical and Electronic Structure of Stacks of Polynuclear Aromatic Hydrocarbons of Varying Topologies”
Department of Chemistry Seminar
Over several years, our group has performed studies that explore the physical and electronic structure of monomers, ordered stacks, and disordered clusters of polynu-clear aromatic hydrocarbons (PAH) to aid in the interpretation of optical band gap (OBG) data observed from carbonaceous particulate formed in flames. For the majority of these studies, a suite of high-symmetry PAH has been evaluated, partly limited by the Atom-Pair code used in finding minimum energy orientations for these agglomerates. In the current study, the software was expanded to make use of electrostatic potentials from DFT calculations of monomers for determining more accurate binding energies (BE). The variation in physical (specifically, agglomerate binding energies) and electronic structure for small stacks of aromatics with varying topologies was studied. These results are of value in the interpretation of OBG data as well as providing insights for the development of models for soot nucleation.
George Washington University Department of Chemistry - Miller Group Washington, DC 20052
Department of Chemistry
Jennifer Giaccai has an undergraduate degree in chemistry from Macalester College in St. Paul, MN and a master's degree in materials science from the Johns Hopkins University in Baltimore, MD. Before joining GW she worked as a conservation scientist at the Smithsonian Institution and the Walters Art Gallery.
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