Internships

Amélie Lemay ’24

Major

Civil and Environmental Engineering

Project Title

Simulating Organic Contaminants at the Water-Air Interface

Presentation Link

View Amélie's Presentation

Certificate(s): Statistics and Machine Learning, Sustainable Energy

I worked to model organic contaminants at the water-air interface. I began by creating input files to model contaminants of different origin, size and complexity, including permethrin (an insecticide), decabromodiphenyl ethane (a flame retardant), and formaldehyde (a preservative). I worked with the other interns on the project to create a library of around 80 compounds. We then placed these contaminants in simulations of a water-air system and used the umbrella sampling technique to determine each compound’s free energy profile, which indicates how strongly attracted the compound is to the different phases of the system. This knowledge will lead to the development of better methods for removing these contaminants from the environment. Additionally, simulating each compound in the library will reveal trends in how properties such as size and charge affect a compound’s affinity for the interface, potentially allowing us to predict the behavior of compounds not yet modeled. Our library of contaminants could potentially be used in other simulations as well, such as lipid membranes or air-clay systems. I’m fascinated by the possibilities and promise of this research and I plan to continue the project as part of my independent research with Professor Bourg.