PFAS Research

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In 2024, in a semi-independent research project (with guidance from Dr. Normand Modine and utilization of resources from Sandia National Laboratories), I investigated the degradation of per- and poly-fluoroalkyl substances through electronic structure and molecular dynamics simulations.

• I utilized molecular dynamics simulations with classical force-fields, aided by the [LAMMPS simulator](https://www.lammps.org/#gsc.tab=0), to engage in structural relaxation and equilibration for perfluorooctanoate (PFOA) and perfluorosulfonic acid (PFOS), validating diffusion coefficients and various other observables against experimental data to within first-order.
• I harnessed time-dependent Density Functional Theory (DFT) to investigate the short-time catalysis of defluorination of PFOA and PFOS under addition of Vitamin B₁₂ complexes. Under the presence of sulfur anions to engage in oxidation of the Co(II) center of the porphyrin ring of the cobalamin complex, I demonstrated that Vitamin B₁₂ could serve as an effective catalyst for the degradation of PFOA into a short-chain fluorocarbon via beta C-C scission mechanisms.
• My research efforts were recognized with the [top overall chemistry award at the 2024 Regeneron International Science and Engineering Fair (ISEF)](https://www.societyforscience.org/press-release/regeneron-isef-2024-full-awards/).

A preprint of this work will be made available shortly.