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Supercomputer Provides Catalyst for Cleaning Up Drinking Water Contaminants

Research simulations on Comet illustrate how to end dangerous "forever chemicals"

Published November 5, 2021

Large-scale simulations show that electromagnetic radiation can be harnessed to safely decompose environmental contaminants.  Bryan Wong, UC Riverside

Kimberly Mann Bruch, SDSC Communications and Holly Ober, UC Riverside

Last month, the U.S. Environmental Protection Agency (EPA) launched a new initiative to regulate synthetic chemicals known as per- and polyfluoroalkyl substances, or PFAS.

These chemicals found in common household and industrial products—from food packaging to firefighting foams—contain bonds between carbon and fluorine atoms that are the strongest in organic chemistry. The EPA estimates that most of the human population has been exposed to PFAS, which accumulate in the body over time and do not biodegrade. These “forever chemicals” widely used since the 1940s have contaminated many water supplies across the country.

Scientists at the University of California Riverside (UCR) recently used Comet at the San Diego Supercomputer Center (SDSC) at UC San Diego to understand new approaches to removing PFAS in drinking water. Study results were published in the Journal of Hazardous Materials.

“Recent interest has focused on processes driven by lasers/light for directly decomposing PFAS contaminants, and the large-scale simulations used in our research shed crucial insight into these photo-induced degradation processes,” said Bryan Wong, UCR professor of chemical and environmental engineering. “The photo-induced mechanisms of PFAS degradation are not well understood at all, and the supercomputer-enabled simulations used in our research help us understand this important process at a quantum-mechanical level of detail so that we can work on creating approaches for directly treating PFAS.”

Wong said that the most surprising result from the simulations was learning how electromagnetic radiation, or light, could be used to selectively break the carbon-fluorine bond in PFAS contaminants. That is, the carbon-fluorine bond is strong yet Wong and his team were able to “tune” the electromagnetic radiation to selectively break this bond in PFAS.

Large-scale simulations show that electromagnetic radiation can be harnessed to safely decompose environmental contaminants. Credit: Bryan Wong, UC Riverside

To accomplish this, the researchers carried out a series of iterative calculations on Comet to tune the frequency and strength/intensity of light to understand how each of these parameters could be harnessed to remediate these contaminants.

“We used more than 570,000 CPU hours, and Mahidhar Tatineni from SDSC helped us efficiently compile our code on Comet,” explained Wong. “Thanks to allocations from the Extreme Science and Engineering Discovery Environment (XSEDE), we now plan on expanding this work even further with SDSC's newest supercomputer Expanse.”

The research was supported by the U.S. Department of Energy, Office of Science, Early Career Research Program (award DE-SC0016269). Simulations of PFAS contaminants were supported by the National Science Foundation (grant CHE-1808242).

This work's supercomputing simulations were funded by XSEDE (TG-ENG160024).

About SDSC

The San Diego Supercomputer Center (SDSC) is a leader and pioneer in high-performance and data-intensive computing, providing cyberinfrastructure resources, services and expertise to the national research community, academia and industry. Located on the UC San Diego campus, SDSC supports hundreds of multidisciplinary programs spanning a wide variety of domains, from astrophysics and earth sciences to disease research and drug discovery. SDSC’s newest National Science Foundation-funded supercomputer, Expanse, supports SDSC’s theme of “Computing without Boundaries” with a data-centric architecture, public cloud integration and state-of-the art GPUs for incorporating experimental facilities and edge computing.