Ethan Sontarp ’24, Geosciences

Ethan Sontarp ’24

Major

Geosciences

Project Title

Simulating Organic Contaminants at the Water-Air Interface

Presentation Link

View Ethan's Presentation

Certificate(s): Environmental Studies, Planets and Life

Organic contaminants are persistent carbon-containing molecules used for industrial purposes that can cause widespread environmental damage and health problems. I created simulation input files for several contaminants that have been present in recent news, or contained within the U.S. Environmental Protection Agency’s list of legacy pollutants, to understand their behavior on the molecular level at the boundary between air and water. Focusing on a subgroup of contaminants named per- and polyfluoroalkyl substances (PFAS), I contributed to the research group’s library of over 80 molecular simulation input files. These contaminants were then placed into a molecular dynamics (MD) simulation to visualize and quantify their interactions using millions of computations based on their physical properties of charge, attraction and vibration. I positioned the molecules between blocks of air and water to determine their affinity for each substance and the interface between the two, ultimately opening up the potential to identify environmental remediation goals. The project required me to become familiar with MD simulations and acquainted me with the physical and chemical properties of pollutants on a small scale. I really enjoyed the trial-and-error process we used to assess our results, and I am excited to continue this project through an independent study course in fall 2021!