Internships

Olivia Chen ’25

Major

Electrical and Computer Engineering

Project Title

Molecular Simulation of Natural Organic Matter and Organic Contaminants

I worked to construct and simulate organic contaminants using molecular dynamics simulations. I began by creating input files to model per- and poly-fluoroalkyl substances (PFAS) or “forever chemicals”, a class of compounds that have recently received a lot of media attention due to their persistence in the environment and potential negative health effects. I also created input files for hydrophobic amino acids and fatty acids. I introduced the idea to model PFAS precursors, which contribute to PFAS levels but aren’t studied as much, and HFO refrigerants, which are a new class of refrigerants with a lower global warming potential but higher water pollution potential. In total, our team contributed over 30 new compounds to the Interfacial Water Group database. This work is important in revealing the physical properties of compounds and will also aid future development of removal techniques. Exploring chemistry in a computational way was new to me and I found it engaging to look at chemistry in an applied context. I am interested in taking this research a step further to look at these compounds in a more specific environment, and I plan to continue working with Professor Ian Bourg as a part of an independent research project.