Sara E. Mason
Density functional theory, theoretical physical chemistry, electronic structure, computational chemistry, molecular dynamics, complex metal oxides, nano-bio interface, nanomaterials, geochemistry, energy applications, environmental chemistry
In the Mason Group, we use electronic structure calculations, electrochemical principles, and thermodynamics modeling to provide chemical understanding of nanomaterials in the environment. For example, we can model metal release from complex oxides in water, and apply our understanding to formulate compositionally tuned materials with tailored dissolution profiles. In other projects, we are using computational chemistry to predict how different ions in solution drives the formation of metastable nanoclusters, and characterizing their reactivity by visualizing the electrostatic potential. Along the way, we develop and advance modeling methodology.
We work closely with numerous experimental collaborators (here at UIowa or from coast-to-coast) to provide new molecular-level understanding about systems of increasing complexity. An over-arching goal of our research is to use the understanding obtained from our modeling studies to guide the (re)design of more sustainable materials for energy and water remediation applications.
Research in the group is powered by supercomputing resources from both on and off-campus, using a variety of open-source and proprietary software packages. Group members (from undergraduate through postdoctoral levels) gain experience in skills such as coding and working in high-performance computing platforms, while also learning the theoretical underpinnings of computational chemistry.
We are also working to further bring computational chemistry into undergraduate curricula, fostered through a partnership with Hawkeye Community College.
Please visit Mason Group Publications for more up-to-date listings!
39. A systematic determination of Hubbard U using the GBRV ultrasoft pseudopotential set
J. W. Bennett, B. G. Hudson, I. K. Metz, D. Liang, S. Spurgeon, Q. Cui, and S. E. Mason. Computational Materials Science, Accepted, 2019.
38. Actinyl-cation interactions: Experimental and theoretical assessment of [Np(VI)O2Cl4]2- and [U(VI)O2Cl4]2- systems
J. L. Bjorklund, M. Pyrch, M. Basile, S. E. Mason, and T. Z. Forbes. Dalton Transactions, Accepted, 2019.
37. Molecular surface functionalization of carbon materials via radical-induced grafting of terminal alkenes
Y. Zhang, A. Abbaspour Tamijani, M. E. Taylor, B. Zhi, C. L. Haynes, S. E. Mason and R. J. Hamers. Journal of the American Chemical Society, Accepted, 2019.
36. Modeling of MAl12Keggin Heteroatom Reactivity by Anion Adsorption
J. L. Bjorklund, J. W. Bennett, T. Z. Forbes, and S. E. Mason. Crystal Growth & Design, 19, p2820-2829 2019.
35. DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components
J. W. Bennett, M. E. Raglione, S. M. Oburn, L. R. MacGillivray, M. A. Arnold, and S. E. Mason. Molecules, 24, p959 2019.
34. Methane Dissociation on α-Fe2O3 (0001) and Fe3O4 (111) Surfaces: First-Principles Insights into Chemical Looping Combustion
J. W. Bennett, X. Huang, Y. Fang, D. M. Cwiertny, V. H. Grassian, and S. E. Mason. Journal of Physical Chemistry C, 129, p6450-6463 2019.
33. A First-Principles and Thermodynamics Study of Compositionally-Tuned Complex Metal Oxides: Cation Release from the (001) Surface of Mn-rich Lithium Nickel Manganese Cobalt Oxide
J. W. Bennett, D. T. Jones, R. J. Hamers, and S. E. Mason. Inorganic Chemistry, 57, p13300-13311 2018.
32. Impact of Phosphate Adsorption on Complex Cobalt Oxide Nanoparticle Dispersibility in Aqueous Media
E. D. Laudadio, J. W. Bennett, C. Green, S. E. Mason, and R. J. Hamers; Environmental Science and Technology, 52, p10186-10195 2018.
31. α-Fe2O3 Nanoparticles as Oxygen Carriers for Chemical Looping Combustion: An Integrated Materials Characterization Approach to Understanding Oxygen Carrier Performance, Reduction Mechanism, and Particle Size Effects
H. A. Alalwan, S. E. Mason. , V. H. Grassian, and D. M. Cwiertny; Energy and Fuels, 32, p7959-7970 2018.
30. Dissolution of Complex Metal Oxides from First-Principles and Thermodynamics: Cation Removal from the (001) Surface of Li(Ni1/3Mn1/3Co1/3)O2
J. W. Bennett, D. Jones, X. Huang, R. J. Hamers, and S. E. Mason. Environmental Science and Technology, 52, p5792-5802 2018.
29. Density Functional Theory Study of Arsenate Adsorption onto Alumina Surfaces
K. W. Corum, A. Abbaspour Tamijani, and S. E. Mason. Minerals, 8, p91 2018.
28. Analysis of Conformational Properties of Amine Ligands at the Gold/Water Interface with QM, MM, and QM/MM Simulations
D. Liang, J. Hong, F. Dong, J. W. Bennett, S. E. Mason, R. J. Hamers, and Q. Cui. Physical Chemistry Chemical Physics, 20, p3349-62 2018.
27. Systematic Study of Aluminum Nanoclusters and Anion Adsorbates
J. W. Bennett, J. L. Bjorklund, T. Z. Forbes, and S. E. Mason. Inorganic Chemistry, 56, p13014-28 2017.
26. Research Highlights: Comparing the Biological Response of Nanoparticle Solid Solutions
J. W. Bennett, C. Allen, S. Pramanik, M. J. Gallagher, N. V. Hudson-Smith, D. Jones, M. O. P. Krause, and S. E. Mason. Environmental Science: Nano, Highlight (non-peer reviewed) 4, p1428-32 2017.
25. Ab Initio Atomistic Thermodynamics Study of the (001) Surface of LiCoO2 in a Water Environment and Implications for Reactivity under Ambient Conditions
X. Huang, J. W. Bennett, M. H. Hang, L. Laudadio, R. J. Hamers, and S. E. Mason. Journal of Physical Chemistry C, 121, p5069-80 2017.
24. Influence of Nickel Manganese Cobalt Oxide Nanoparticle Composition on Toxicity toward Shewanella Oneidensis MR-1: Redesigning for Reduced Biological Impact
I. L.. Gunsolus, M. N. Hang, N. V. Hudson-Smith, J. T. Buchman, J. W. Bennett, D.Conroy, S. E. Mason, R. J. Hamers and C. L. Haynes. Environmental Science: Nano, 4, p636-46 2017.
23. Systematic Density Functional Theory Study of the Structural and Electronic Properties of Constrained and Fully Relaxed (0 0 1) Surfaces of Alumina and Hematite
K. W. Corum, X. Huang, J. W. Bennett, and S. E. Mason. Molecular Simuation, 42, p406-19 2017.
22. Sustainable Nanotechnology: Opportunities and Challenges for Theoretical/Computational Chemistry
Q. Cui, R. Hernandez, S. E. Mason, T. Frauenhein, J. A. Pedersen, and F. Geiger. J. Phys. Chem. B, 120, p7297-7306 2016.
21. Using Density Functional Theory to Study Shape-Reactivity Relationships in Keggin Al-Nanoclusters
K. W. Corum and S. E. Mason. Water Research, 102, p413-420 2016.
20. Determination of Shape-Reactivity Relationships in Al-Nanoclusters
S. E. Mason, K. W. Corum, and J. L. Bjorklund. J. Phys: Conf. Ser. (peer-reviewed conference proceeding), accepted 2016.
19. Surface-Specific DFT + U Approach Applied to alpha-Fe2O3(0001)
X. Huang, S. K. Ramadugu, and S. E. Mason. J. Phys. Chem. C, 120, p4919-4930 2016.
18. Characterization of Phosphate and Arsenate Adsorption onto Keggin-Tyle Al30 Cations by Experimental and Theoretical Methods
K. W. Corum, M. Fairley, D. Unruh, M. Payne, T. Z. Forbes, and S. E. Mason. Inorganic Chemistry, 54, p8367--74 2015.
17. DFT Study of Antimony(V) Oxyanion Adsorption on alpha-Al2O3(1-102)
DFT Study of Sb(V) Oxyanion Adsorption on α-Al2O3(1-102)
S. K. Ramadugu and S. E. Mason. J. Phys. Chem. C, 119, p18149, 2015.
16. Isolation and characterization of the [Ga2Al18O8(OH)36(H2O)12]8+ cluster: Cationic Variations on the Wells-Dawson topology
M. Fairley, K. W. Corum, A. Johns, D. K. Unruh, M. Basile, J. de Groot, S. E. Mason, and T. Z. Forbes.
Chemical Communications, 51, p12467-12469, 2015.
15. Fundamental Insights about Environmental Interface Reactivity from DFT Calculations of Geochemical Model Systems
S. E. Mason, K. W. Corum, and S. K. Ramadugu.
Surface Science 61 948-56 2014.
14. Establishing Trends in Inonic Adsorption on the Aqueous Aluminum Hydroxide Nanoparticle Al30
K. W. Corum and S. E. Mason.
Molecular Simulation 41 p146-155 2014. (Invited, special issue on Recent Advances in the Molecular Simulation of Chemical Reactions.)
13. DFT-GGA Errors in NO Chemisorption Energies on (111) Transition Metal Surfaces
X. Huang and S. E. Mason.
Surface Science 621 p23-30 2014.
12. Contaminant Adsorption on Nanoscale Particles: Structural and Theoretical Characterization of Cu2+ Bonding on the Surface of Keggin-Type Polyaluminum (Al30) Molecular Species
S. Abeysinghe, K. W. Corum, D. L. Neff, S. E. Mason, and T. Z. Forbes.
Langmuir 29 p14124-14134 2013.
11. Comparative DFT study of inner-sphere As(III) complexes on hydrated alpha-Fe2O3(0001) surface models
C. J. Goffinet and S. E. Mason.
Journal of Environmental Monitoring 14 p1860-1871 2012. (Invited, Special Issue featuring Emerging Investigators.) Department News on SEM as an Emerging Investigator.
10. DFT study of Sb(III) and Sb(V) adsorption and heterogeneous oxidation on hydrated oxide surfaces
S. E. Mason, T. P. Trainor, and C. J. Goffinet.
Computational and Theoretical Chemistry 987 p103-114 2012. (Invited, Special Issue on Modeling in Materials Chemistry.)