Sophia E. Hayes

Sophia E. Hayes

​Professor of Chemistry
PhD, University of California, Santa Barbara
BS, University of California, Berkeley
research interests:
  • Optically-Pumped NMR and Optically-Detected NMR
  • Quadrupolar NMR of Clusters and Thin Films
  • Carbon Capture, Utilization and Sequestration

contact info:

mailing address:

  • Washington University
    CB 1134
    One Brookings Dr.
    St. Louis, MO 63130-4899

The goal of ​Professor Hayes' research group is a basic understanding of the structure and properties of different types of inorganic systems, including semiconductors and other optically and electronically active materials.

Research Interests

Optically-pumped NMR:  Development and application of optically-pumped (OPNMR) and optically-detected (ODNMR) NMR of bulk semiconductors and quantum wells to gain insight into the interplay between photogeneration of conduction electrons, electron spin polarization, and resulting nuclear spin polarization.  Surface and interface structures, as well as characterization of defects in the materials and spin diffusion processes that can polarize distant spins are being studied.  These research foci have particular relevance to solar energy materials and LED applications.

Carbon capture & sequestration:  NMR characterization of CO2 (and CH4) chemisorption and physisorption in materials tailored for greenhouse gas removal.  Some studies are by in situ high-pressure high-temperature CO2 NMR studies of gas, liquid, and supercritical CO2 in the presence of geological (porous) rock samples and in materials designed for the capture of CO2 or other gaseous materials (such as methane, and acid gases including SOx, NOx). 

Computation of NMR tensors and spectra prediction:  Creation of an NMR library of spin-1/2 and quadrupolar tensors through The Materials Project, computing NMR tensors from crystal structures of dominantly inorganic compounds.  Density functional theory calculations of NMR tensors in CASTEP and VASP.

NMR crystallography:  using the tensor catalogue, we work on refinements of atomic coordinates for materials where the NMR and X-ray diffraction lead to slightly different predictions of structure.  NMR can be used to refine atomic coordinates, especially for species such H-atoms.

Solid-state NMR studies on quadrupolar (nuclear spin, I > ½) systems: diverse nuclei studied, including many Group III inorganic molecular clusters that are deposited as thin metal oxide films used as dielectrics in semiconductor devices.  The focus has been predominantly 27Al, 69Ga,  71Ga, 51V measurements and modeling of the quadrupolar lineshapes.

 Topochemistry:  solid-state single crystal-to-single crystal photo-cycloaddition reactions can be monitored via solid-state NMR, given our unique hardware for incorporating laser irradiation at the sample space.  NMR was able to determine reaction kinetics of cinnamic acid to truxillic acid conversions, and examine additional derivatives.

Selected Publications

Journal articles:

West, Michael E.; Sesti, Erika L.; Willmering, Matthew M.; Wheeler, Dustin D.; Ma, Zayd, L.; *Hayes, Sophia E. “Describing Angular Momentum Conventions in Circularly Polarized Optically Pumped NMR (OPNMR) in GaAs and CdTe” J. Magn. Reson. 2021, 327, 106980.  DOI: 10.1016/j.jmr.2021.106980

Sun, He; Dwaraknath, Shyam; Ling, Handong; Qu, Xiaohui; Persson, Kristin; *Hayes, Sophia “Enabling Materials Informatics for 29Si Solid-state NMR of Crystalline Materials” (Nature Publishing Group) npj Computational Materials. 20206:53, 1-7.  DOI: 10.1038/s41524-020-0328-3.

Cui, Jinlei; Olmsted, David; Mehta, Anil K.; Asta, Mark; *Hayes, Sophia E. “NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid-State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors” Angew. Chem. Int. Ed. 201958, 4210-4216. DOI: 10.1002/anie.201813306.

Cui, Jinlei; Kast, Matthew G.; Hammann, Blake A.; Afriyie, Yvonne; Woods, Keenan N.; Plassmeyer, Paul N.; Perkins, Cory K.; Ma, Zayd L.; Keszler, Douglas A.; Page, Catherine J.; Boettcher, Shannon W.; *Hayes, Sophia E. “Aluminum Oxide Thin Films from Aqueous Solutions: Insights from Solid-State NMR and Dielectric Response” Chem Mater. 201830, 7456-7463. DOI: 10.1021/acs.chemmater.7b05078

Chen, Chia-Hsin; Shimon, Daphna; Lee, Jason J.; Mentink-Vigier, Frederic; Hung, Ivan; Sievers, Carsten; Jones, Christopher; *Hayes, Sophia E. “The ‘Missing’ Bicarbonate in CO2 Chemisorption Reactions on Solid Amine Sorbents” J. Am. Chem. Soc. 2018 140, 8648-8651. DOI: 10.1021/jacs.8b04520

Willmering, Matthew M.; Ma, Zayd L.; Jenkins, Melanie A.; Conley, John F.; *Hayes, Sophia E. “Enhanced NMR with Optical Pumping (OPNMR) Yields 75As Signals Selectively from a Buried GaAs Interface” J. Am. Chem. Soc. 2017 139, 3930-3933. DOI: 10.1021/jacs.6b08970.

Co-authored reports:

Simon R. Bare, Michael Lilly, Janie Chermak, Rod Eggert, William Halperin, Scott Hannahs, Sophia Hayes, Michael Hendrich, Alan Hurd, Mike Osofsky, and Cathy Tway. "Responding to the U.S. Research Community's Liquid Helium Crisis." American Physical Society; Materials Research Society; American Chemical Society, Oct. 2016. Web.

Robert Hamers, Sophia E. Hayes, Graham Peaslee “Mid-Scale Instrumentation:  Regional Facilities to Address Grand Challenges in Chemistry.  A workshop sponsored by the National Science Foundation.” Arlington, VA, September 29-30, 2016.  Web.

Awards & Honors

American Physical Society, “5-sigma Physicist” Award, 2020 (for professional service to the community)

TEDx  Speaker - “Science the Heck Out of Climate Change” – 2019

DOE Office of Science, Team Science Award, 2017, awarded to Hayes and Sholl group members from DOE EFRC Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy

St. Louis Award, American Chemical Society, 2015

Regitze R. Vold Memorial Prize, Alpine Solid-State NMR Conference (organized under the Groupement Ampere and Int’l Society of Magnetic Resonance, ISMAR), 2009

ACS Progress/Dreyfus Lectureship, 2008

Alfred P. Sloan Research Fellow, 2007-2009

Washington Univ. Graduate Student Senate Special Recognition for Excellence in Mentoring, 2004

NSF Early Career Development (CAREER) Award, 2003

Alexander von Humboldt Research Fellow, Dept. of Physics, Univ. of Dortmund, Germany, 2001

Chemistry and Materials Science Directorate Award, Lawrence Livermore National Lab, 1999

Directorate Postdoctoral Fellow, Lawrence Livermore National Laboratory, 1998-2000

 

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