Sara E. Mason
- A.A.S., Monroe Community College (1999)
- B.S., St. John Fisher College (2001)
- Ph.D., University of Pennsylvania (2007)
- NIST-NRC Postdoctoral Fellow, (2007-2010)
Density Functional Theory (DFT), molecular dynamics, theoretical physical chemistry, and methodological developments applied to the study of condensed matter, surfaces, and hydrated interfaces. Projects focus on the delineation of structure-reactivity relationships of clean, hydrated, and defective oxide or metal surfaces modeled under a range of environmental and operational conditions.
By employing a unique modeling approach based on well-defined comparative studies of complex and heterogeneous systems, the Mason Group is working to develop the fundamental understanding of metal (hydr)oxide reactivity. Currently we are focusing on two categories of model systems: Giant aluminum polycations (GAPs) and Periodic Slab Models (PSMs). Reactivity questions that are suited to each model category span aqueous geochemistry, catalysis, and materials science. We carry out computational experiments to interpret experimental results and to derive theoretical reactivity descriptors. Other activities in the group include collaboration with expert experimentalists, the design of new conceptual models to capture and predict reactivity, and the design of semi-empirical methods that will expand the range of system size and complexity that we can model.
1. K. W. Corum, M. Fairley, D. Unruh, M. Payne, T. Z. Forbes, and S. E. Mason. “Charac-
terization of Phosphate and Arsenate onto Keggin-type Al30 Cations by Experimental and
Theoretical Methods.” Inorg. Chem. 54 p8367–74 (2015).
2. S. K. Ramadugu and S. E. Mason. “DFT Study of Antimony(V) Oxyanion Adsorption on
-Al2O3(1102).” J. Phys. Chem. C 119 p18149–59 (2015).
3. M. Fairley, K. W. Corum, A. Johns, D. K. Unruh, M. Basile, J. de Groot, S. E. Mason, and
T. Z. Forbes. “Isolation and Characterization of the [Ga2Al18O8(OH)36(H2O)12]8+ Cluster:
Cationic Variations on the Wells-Dawson Topology.” Chem. Commun. 51 p12467–69 (2015).
4. S. E.Mason, K.W. Corum, and S. K. Ramadugu. “Fundamental Insights about Environmental
Interface Reactivity from DFT Calculations of Geochemical Model Systems.” Surf. Sci. 631
5. K. W. Corum and S. E. Mason. “Establishing Trends in Ionic Adsorption on the Aqueous
Aluminum Hydroxide Nanoparticle Al30.” Molecular Simulation 41 p146–55 (2014).
6. Xu Huang and S. E. Mason. “DFT-GGA error in NO chemisorption energies on (111) transi-
tion metal surfaces.” Surf. Sci. 621 p23–30 (2014).
7. S. Abeysinghe, K. W. Corum, D. L. Neff, S. E. Mason, and T. Z. Forbes. “Contaminant
adsorption on nanoscale particles: Structural and theoretical characterization of Cu2+ bonding
on the surface of Keggin-type polyaluminum (Al30) molecular species,” Langmuir 29 p14124–
8. C. J. Goffinet and S. E. Mason, “Comparative DFT study of inner-sphere As(III) complexes
on hydrated -Fe2O3(0001) surface models,” J. Environ. Monit. 14 p1861–71 (2012). Invited.
9. S. E. Mason, T. P. Trainor, and C. J. Goffinet, “DFT study of Sb(III) and Sb(V) adsorp-
tion and heterogeneous oxidation on hydrated oxide surfaces,” Computational and Theoretical
Chemistry 987 p103–14 (2012). Invited.