A Missouri S&T student will spend most of his summer working at Argonne National Laboratory in DuPage County, Illinois.

Bradley Welch of Belleville, Illinois, who is pursuing a Ph.D. in chemistry, won a competitive fellowship award from the Department of Energy (DOE) that will allow him to continue his thesis on computational chemistry at Argonne with oversight from a DOE laboratory scientist.

“I’m very excited for the opportunity to go to Argonne labs and learn new techniques in computational chemistry as well as, hopefully, contribute what I’ve learned so far in a useful manner,” says Welch.

Starting in July, Welch will work for three months with Dr. Branko Ruscic, a scientist most well-known for developing and implementing an active thermochemical tables (ATcT) approach to thermodynamics. This approach produces accurate, reliable and consistent thermochemical values.

Welch’s research involves automating thermochemical computations for chemical species. He is creating a database of these computations to allow non-experts to eliminate 10- to 15-step computations, thereby reducing the chances of computational errors as well as providing guidance with proven workflows.

Welch’s advisor and Missouri S&T chemistry professor, Dr. Richard Dawes, says accurate and reliable thermochemical information is central to chemistry and essential in chemical technology. He believes it is particularly important to all energy technologies because it determines energy balances in chemical and photoelectrochemical processes.

“When you are trying to work from a theoretical standpoint on how to design anything from catalyst development to solar energy conversion – all of this requires and is based on understanding the reaction energies,” says Dawes. “What Bradley has been developing is an automated and user-friendly set of scripts and codes to run entire families of species and integrate it into the database automatically with documentation of the steps.”

Missouri S&T hopes to further build on Welch’s project. The chemistry department submitted a $1.4 million proposal to the DOE to expand the computational database to serve all areas of thermochemistry with envisioned demonstrations in catalyst development, solar energy conversion, and formation of molecular assemblies and complexes.

Dawes says Welch’s award puts his work and Missouri S&T in great company.

“It is a prestigious and difficult award to get, and it’s recognition of what the DOE sees as the relevance and quality of his work so far,” says Dawes. “When you look at the list of awardees, it’s a who’s who of prestigious institutions, and it’s great to see S&T as part of that list.”

Only about 60 graduate students receive such awards from the DOE Office of Science Graduate Student Research program every year.