Ryan Neapole ’23
Civil and Environmental Engineering
Modeling Organic Contaminants at the Air-Water Interface
I worked on a team using molecular dynamics simulations to create a library of simulation input and output files for different organic contaminants. These files were then used to determine the free energy profile of the contaminants at the water-air interface. My primary focus was constructing the contaminant files for five organic contaminants: triclosan, benzo(a)pyrene, coumarin, dichlorodiphenyltrichloroethane (DDT), and ketoprofen. I built the contaminants using the optimized potentials for liquid simulations (OPLS) parameters, which are a set of constants associated with atom types determined by surrounding atoms. I learned how to code input and output files for contaminants and use organic chemistry to identify the OPLS atom types within each contaminant molecule. The remote nature of the internship taught me how to independently form solutions to new and variable issues. Working through problems on my own was a major component of my experience. This internship furthered my passion for environmental engineering, and I look forward to continuing my academic studies in this field and seeing where it leads me.
* 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