Quantifying the Reactive Surface Area of Environmental Materials - Continued Research
EMSL Project ID
48622
Abstract
The accurate prediction of critical environmental chemical processes such as attenuation and transformation of contaminants, mobility of nutrients, and mineral dissolution and precipitation requires a meaningful measurement of surface reactivity. Study of this issue falls clearly under the Science Theme addressing Geochemistry/Biogeochemistry and Subsurface Science, as we are investigating the impact of environmental disturbances on geochemical samples. The attenuation of contaminants is necessary to make drinking and natural waters safer for humans and the environment.To accomplish our goals, we propose a continuation of our studies utilizing the Cascade supercomputer to characterize the spectroscopic, thermodynamic, and kinetic properties of cadmium (Cd) and lead (Pb) when they are adsorbed to mineral surfaces such as kaolinite and gibbsite. These calculations will involve density functional theory (DFT) energy minimizations and QM/MD simulations, XANES and GIAO NMR calculations. The results obtained from these calculations will be used to compare with experimental XANES data obtained by our collaborators at UC-Merced (Professor Peggy O’Day) and with NMR data obtained by our collaborators at PSU/EMSL (Professor Karl Mueller).
Significantly, this work will develop theoretical methods to calculate Cd and Pb NMR chemical shifts and XANES spectra in order to help interpret these spectra collected in the experimental component of our project, and will develop and improve theoretical tools for the study of adsorption kinetics of heavy metals on mineral surfaces. The work will deepen our knowledge about the adsorption and removal of Cd and Pb from aqueous environments. The proposed work is part of the NSF-funded project CHE-1213407, and this proposal is a request to extend the work that we were doing under EMSL proposal 44743. To accomplish the goals of this work, we are requesting for an additional 100,000 node-hours on the Cascade supercomputer at EMSL, as it will be impossible to complete and publish this work without the computational capabilities of Cascade.
Project Details
Project type
Exploratory Research
Start Date
2014-11-11
End Date
2015-09-30
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members