Sara E. Mason
Group Leader, Theory and Computation, Center for Functional Nanomaterials
Brookhaven National Laboratory
Center for Functional Nanomaterials
Bldg. 735
P.O. Box 5000
Upton, NY 11973-5000
(631) 344-5996
smason@bnl.gov
Theory and modeling play a unique role in nanomaterial discovery, driven by new molecular-level understanding of structure, properties, and the physiochemical controls that govern them. Many chemical processes occur at the interfaces between nanomaterials and surrounding conditions, either operational or environmental. The inherent structural complexity and heterogeneity motivates integrated approaches. The approach in my research is built on strong and tightly integrated collaborations with experimentalists. We go on to adapt, develop, and apply methodology that incorporates electronic structure calculations with thermodynamics modeling. In this way, we bridge the gap between what can be measured and modeled, with impact on nanoscience from energy storage, catalysis, to agriculture.
Education | Appointments | Publications | Awards
Education
Monroe Community College A.A.S. 1999 Chemical Technology
St. John Fisher College B.S. 2001 Chemistry, Mathematics
University of Pennsylvania Ph.D. 2007 Chemistry
National Institute of Standards and Technology 2007-2010 Physics Laboratory
Professional Appointments
2022 –present Group Leader, Theory and Computation, Center for Functional Nanomaterials, Brookhaven National Laboratory
2022 –present Adjunct Associate Professor, Department of Chemistry, University of Iowa
2017 –2022 Associate Professor, Department of Chemistry, University of Iowa
2010 – 2017 Assistant Professor, Department of Chemistry, University of Iowa
Selected Publications
- Duke R, Sweet A, Stumme NC, et al (2024) In the Mix: A Workshop Merging Computational Chemistry and Electrochemistry Alongside Data Science. Journal of Chemical Education. https://doi.org/10.1021/acs.jchemed.4c00727
- Scherrer SK, Rajapaksha H, Kravchuk DV, et al (2024) Impacts of trace level chromium on formation of superoxide within uranyl triperoxide complexes. Chemical Communications 60:10584–10587. https://doi.org/10.1039/d4cc03194f
- Sweet AK, Mason SE (2024) Insights into the interaction of nitrobenzene and the Ag(111) surface: A DFT study. Surface Science 750:122578. https://doi.org/10.1016/j.susc.2024.122578
- Benthin GC, Rajapaksha H, Markun EL, et al (2024) Probing the protonation and reduction of heptavalent neptunium with computational guidance. Dalton Transactions 53:16170–16185. https://doi.org/10.1039/d4dt01706d
- Rajapaksha H, Benthin GC, Markun EL, et al (2024) Synthesis, characterization, and density functional theory investigation of (CH6N3)2[NpO2Cl3] and Rb[NpO2Cl2(H2O)] chain structures. Dalton Transactions 53:3397–3406. https://doi.org/10.1039/d3dt03630h
- Hudson BG, Green CM, Pandiakumar AK, et al (2023) Influence of aluminum incorporation and aqueous conditions on metal ion release of high-Ni transition metal oxide nanomaterials. Environmental Science: Nano. https://doi.org/10.1039/d3en00304c
- Rajapaksha H, Augustine LJ, Mason SE, Forbes TZ (2023) Guiding Principles for the Rational Design of Hybrid Materials: Use of DFT Methodology for Evaluating Non-Covalent Interactions in a Uranyl Tetrahalide Model System. Angewandte Chemie International Edition 62:. https://doi.org/10.1002/anie.202305073
- Augustine LJ, Abbaspour Tamijani A, Bjorklund JL, et al (2022) Adsorption of small organic acids and polyphenols on hematite surfaces: Density Functional Theory + thermodynamics analysis. Journal of Colloid and Interface Science 609:469–481. https://doi.org/10.1016/j.jcis.2021.11.043
- Shohel M, Bjorklund JL, Smith JA, et al (2021) Formation of Nanoscale [Ge4O16Al48(OH)108(H2O)24]20+ from Condensation of ?-GeAl128+ Keggin Polycations**. Angewandte Chemie International Edition 60:8755–8759. https://doi.org/10.1002/anie.202017321
- Alalwan HA, Augustine LJ, Hudson BG, et al (2021) Linking Solid-State Reduction Mechanisms to Size-Dependent Reactivity of Metal Oxide Oxygen Carriers for Chemical Looping Combustion. ACS Applied Energy Materials 4:1163–1172. https://doi.org/10.1021/acsaem.0c02029
- Ma C, Borgatta J, Hudson BG, et al (2020) Advanced material modulation of nutritional and phytohormone status alleviates damage from soybean sudden death syndrome. Nature Nanotechnology 15:1033–1042. https://doi.org/10.1038/s41565-020-00776-1
- Bennett JW, Hudson BG, Metz IK, et al (2019) A systematic determination of hubbard U using the GBRV ultrasoft pseudopotential set. Computational Materials Science 170:109137. https://doi.org/10.1016/j.commatsci.2019.109137
- Zhang Y, Tamijani AA, Taylor ME, et al (2019) Molecular Surface Functionalization of Carbon Materials via Radical-Induced Grafting of Terminal Alkenes. Journal of the American Chemical Society 141:8277–8288. https://doi.org/10.1021/jacs.9b02369
- Bennett JW, Jones D, Huang X, et al (2018) Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2. Environmental Science & Technology 52:5792–5802. https://doi.org/10.1021/acs.est.8b00054
- Huang X, Ramadugu SK, Mason SE (2016) Surface-Specific DFT + U Approach Applied to α-Fe2O3(0001). The Journal of Physical Chemistry C 120:4919–4930. https://doi.org/10.1021/acs.jpcc.5b12144
Awards & Recognition
2020 Emerging Investigator, Environmental Science: Nano (A Royal Society of Chemistry Journal)
2020 Professional Development Award, University of Iowa Office of the Executive Vice President and Provost.
2014 Rising Star Award, St. John Fisher College Alumni Association
2013 NSF CAREER Award: Developing Quantum Nanogeochemistry for Molecular Studies and Inclusive Education.
2012 Emerging Investigator, Journal of Environmental Monitoring (A Royal Society of Chemistry Journal)
2007 National Research Council Research Associateship
Brookhaven National Laboratory
Center for Functional Nanomaterials
Bldg. 735
P.O. Box 5000
Upton, NY 11973-5000
(631) 344-5996
smason@bnl.gov
