Daniela Martinez ’24
Chemical and Biological Engineering
Modeling Organic Contaminants at the Air-Water Interface
I studied through simulation research the behavior of environmental organic contaminants at the air-water interface. My project focused on using the fundamental properties of these contaminants to predict their adsorption at the air-water interface, in addition to calculating various thermodynamic and structural properties. Investigating the properties of these contaminants can lead to improved remediation technology and strategies. I created a database of simulation input files for modeling organic contaminants, then simulated them at the air-water interface to produce their free energy profiles. I created the input files by writing scripts describing the molecules’ structure. The molecular dynamics program Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) read these scripts and produced visualization and output files, which provided thermodynamic data for the molecule. These visualization files were inputted into the molecular modeling and visualization program Visual Molecular Dynamics (VMD) to view the organic contaminants’ behavior at the air-water interface. Through this internship, I realized how understanding fundamental properties can provide insight on what to do at a larger scale. I hope to apply these fundamental properties to strategies for removing contaminants from the environment.
* This internship is connected to the HMEI Water and the Environment Challenge project, “Microphysics of Water in Secondary Organic Aerosol.”
Water and the Environment
Interfacial Water Group, Department of Civil and Environmental Engineering, Princeton University
Ian Bourg, Assistant Professor of Civil and Environmental Engineering and the High Meadows Environmental Institute; Jennifer Willemsen, Postdoctoral Research Associate, Civil and Environmental Engineering