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National Institute of Environmental Health Sciences

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Your Environment. Your Health.

Final Progress Reports: Louisiana State University: Computational Core

Superfund Research Program

Computational Core

Project Leader: Randall W. Hall (Dominican University of California)
Grant Number: P42ES013648
Funding Period: 2011-2018
View this project in the NIH Research Portfolio Online Reporting Tools (RePORT)

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Final Progress Reports

Year:   2017 

Preventing the formation of environmentally persistent free radicals (EPFRs) and the associated environmental hazards and toxins that derive from EPFRs requires an understanding of the mechanism by which these materials are produced. The work of the Computational Core supplements experimental research by using calculations to investigate the microscopic aspects of the formation mechanism that can be used to validate and inform experiment and prevention efforts. In this cycle, the Computational Core has studied EPFR formation in the pore of a clay (soil) and on metal oxide surfaces. The researchers found a variety of formation motifs that suggest additional metals and environments need to be studied in order to develop a robust model for EPFR formation.

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