Presentation Title

Iron Oxide and Montmorillonite as Surfaces for Environmentally Persistent Free Radical Formation

Location

Guzman 202

Start Date

4-19-2018 4:00 PM

End Date

4-19-2018 4:30 PM

Department

Natural Sciences and Mathematics

Student Type

Undergraduate - Honors

Faculty Mentor

Randall Hall, Ph.D.

Presentation Format

Oral Presentation

Abstract/Description

Particulate matter released from combustion, metal processing, and chemical manufacturing have degrading effects on the human body. Dioxins and related compounds, such as biphenyls and furans, are toxic byproducts of these incineration reactions. These carcinogens are some of the most harmful compounds known to science as there is no safe level of exposure to them. When naturally occuring iron oxides bind with aromatic compounds found in carbonaceous material, they become the precursors to dioxins known as environmentally persistent free radicals (EPFR’s). Little is known about the binding properties of this type of compound so studying the conformations and charge distribution of various EPFR’s gives insight to a possible electron transfer trend. Once more information about EPFR formation is discovered, a possible method for destabilization of the bond between the surface and aromatic group can be determined. Virtual EPFR models were created and examined using bioinformatics and computational chemistry. The two surface types that were studied during experimentation included iron oxide and montmorillonite with various aromatic groups attached to them. It was observed that electron density transfers from the metal oxide surface to aromatic group attached. This stayed true for most of the models tested. More surfaces need to be studied in order to gain a better understanding of the electron transfer that occurs with different surface compositions and surface configurations. Also, collaboration with other experimentalists regarding the accuracy of surface configurations and computational results is necessary to formulate a proper binding mechanism.

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Apr 19th, 4:00 PM Apr 19th, 4:30 PM

Iron Oxide and Montmorillonite as Surfaces for Environmentally Persistent Free Radical Formation

Guzman 202

Particulate matter released from combustion, metal processing, and chemical manufacturing have degrading effects on the human body. Dioxins and related compounds, such as biphenyls and furans, are toxic byproducts of these incineration reactions. These carcinogens are some of the most harmful compounds known to science as there is no safe level of exposure to them. When naturally occuring iron oxides bind with aromatic compounds found in carbonaceous material, they become the precursors to dioxins known as environmentally persistent free radicals (EPFR’s). Little is known about the binding properties of this type of compound so studying the conformations and charge distribution of various EPFR’s gives insight to a possible electron transfer trend. Once more information about EPFR formation is discovered, a possible method for destabilization of the bond between the surface and aromatic group can be determined. Virtual EPFR models were created and examined using bioinformatics and computational chemistry. The two surface types that were studied during experimentation included iron oxide and montmorillonite with various aromatic groups attached to them. It was observed that electron density transfers from the metal oxide surface to aromatic group attached. This stayed true for most of the models tested. More surfaces need to be studied in order to gain a better understanding of the electron transfer that occurs with different surface compositions and surface configurations. Also, collaboration with other experimentalists regarding the accuracy of surface configurations and computational results is necessary to formulate a proper binding mechanism.