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Supercomputer Simulations Illustrate a Way to End Dangerous "Forever Chemicals"

XSEDE Allocations Provide Catalyst for Cleaning Up Drinking Water Contaminants 

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


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

On October 18, the U.S. Environmental Protection Agency (EPA) launched a new initiative to regulate synthetic chemicals known as per- and polyfluoroalkyls, or PFASs. 

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 most of the human population has been exposed to PFASs, 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.

"As someone that has been using XSEDE resources for almost 20 years, I am grateful to the National Science Foundation for these allocations as they allow us to push the boundaries of what we can simulate – carrying out calculations to a level that would otherwise be impossible to do." – Bryan Wong, UCR professor of chemical and environmental engineering

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

Why It's Important

Animation of photo-induced PFAS degradation obtained from large-scale calculations on Comet. Credit: Sharma S.R.K.C. Yamijala, UC Riverside 

"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 PFASs."

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 PFASs.

How XSEDE Helped

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 will continue 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).

At a Glance:

  • Products with PFAS (that stay in the body) have been contaminating water supplies throughout the U.S. since the 1940s.
  • XSEDE allocations were used by UC Riverside researchers to understand new approaches to removing PFAS contaminants in drinking water.
  • The study was published in the Journal of Hazardous Materials.