Jezrielle Annis ’22, a Ph.D. candidate in the Department of Chemistry at Texas A&M University, has been selected to receive a United States Department of Energy (DOE) Computational Science Graduate Fellowship (CSGF) designed to support exceptional student researchers who are using high-performance computing to solve complex science and engineering problems.
Annis, whose research as a member of Texas A&M chemist Dr. Daniel Tabor’s group focuses on the study of aerosols and high-throughput spectroscopy calculations, is one of a record 32 awardees from 24 different U.S. universities that grant advanced degrees in diverse scientific and engineering disciplines linked by their research interests and pioneering use of high-performance computing.
Established in 1991 and jointly supported by the DOE Office of Science and National Nuclear Security Administration, the DOE CSGF Program aims to help train top leaders in computational science, which is interdisciplinary by nature in its use of algorithms, mathematics and computers to analyze and solve scientific and engineering problems. The program helps nurture this crosscutting foundation by supporting graduate students in multidisciplinary fields who share common interests in research using computing and mathematical methods. Although their pursuits vary widely, the DOE CSGF helps these computational scientists develop a sense of community that is often difficult to find in a single academic department but commonplace within DOE laboratories, where interdisciplinary teams conduct research in ways far different than in academic departments.
As part of the program, fellows receive a $38,000 yearly stipend, full payment of university tuition and required fees during the appointment period, as well as an annual $1,000 professional development allowance. Renewable for up to four years, the fellowship is guided by a comprehensive program of study that requires focused coursework in the areas of science and engineering, computer science and applied mathematics as well as a 12-week research experience at a DOE laboratory or site with access to DOE supercomputers.
With the 2021-22 class, more than 550 students will have entered the fellowship program, which is managed for the DOE by the Krell Institute. More than 400 from more than 60 U.S. universities now work in fields that support computing’s capacity to address problems important to the nation’s future.
“The DOE CSGF program is an ideal program to help someone of Jezrielle’s abilities reach their maximum potential,” Tabor said. “The program is unique in that it involves a three-month stay at one of 21 Department of Energy National Laboratories. This time will allow her to broaden her skills, discover new research areas and gain valuable experience in a national lab setting. She plans on pursuing national lab opportunities after completing her Ph.D.”
Annis earned a bachelor of science in chemistry and a bachelor of arts in mathematics in 2020 from Spring Arbor University in Michigan before coming to Texas A&M last July to pursue her Ph.D. in chemistry as a member of the Tabor Research Group specializing in theoretical and computational chemistry. Her primary research interests are in modeling and predicting the formation of atmospheric aerosols via the water encapsulation of organic, carbon-based molecules. Because aerosols can both absorb and reflect infrared light depending on their composition, Tabor says understanding how they form is crucial to climate research. Annis is working to develop a suite of computational methods that combine electronic structure theory with algorithmically and physically convenient representations of vibrational coordinates to determine the spectral signatures — and thus, specific structure — of small clusters.
Long-term, Annis’s methods will be integrated with machine learning methods to transform the process into a high-throughput spectral modeling framework that initially can be applied to large numbers of secondary aerosol structures. In addition, the formation pathways of larger atmospheric aerosols will be tied to statistical mechanical theories of aerosol formation to provide a quantitative, molecular-based understanding of these important atmospheric particles.
“Understanding and predicting aerosol formation at the molecular level is complicated by the complexity of water’s structure,” Tabor said. “Jezrielle’s research focuses on building a set of computational simulation tools to efficiently and accurately simulate the formation of these structures. She is also building a suite of spectroscopy prediction tools partially powered by machine learning that will allow for direct experimental verification of these predicted formation pathways. Her skills in physical chemistry, mathematics and computer science make her uniquely qualified to attack these challenging problems.”
Annis is one of three DOE CSGF recipients among the current Texas A&M student body, joining fellow chemistry graduate student Quentarius Moore ’21 (Batteas Research Group) and 2021 master’s in aerospace engineering graduate Logan Kunka ’17 (Oran Research Group) as the university’s most recent awardees within the past four years. Her research as a member of the Tabor group and all preliminary results to date have been funded through The Robert A. Welch Foundation (Grant No. A-2049-20200401).
“In only one year, Jezrielle has taken the lead on several collaborative projects with our experimental collaborators in the Kidwell Group at William and Mary,” Tabor said. “She is passionate about atmospheric chemistry and is always looking for new tools, techniques and resources to help answer the myriad of questions in this field.”
For more information on the Tabor Research Group and related projects, visit https://dtaborgroup.com/.
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