Kaustuv Mukherjee ’26


Operations Research and Financial Engineering

Project Title

Carbon Dioxide and Hydrogen Storage in Water-saturated Bentonite Clay Systems

Certificate(s): Architecture and Engineering, Finance

I developed molecular dynamics simulations to visualize how bentonite clay would perform as a barrier for supercritical CO2 injected below the Earth’s surface. Studying clay mineralogy and sequestration methods helped enhance my understanding of these simulations. I worked with the Large-scale Atomic/Molecular Massively Parallel Simulator software to run simulations, utilizing Princeton’s Stellar computing cluster to run the larger scripts and the Visual Molecular Dynamics program to visualize the output files. Most of my time was spent using the MATLAB programming language to add CO2 to a bentonite/montmorillonite clay system at different water saturation levels, simulating CO2 sequestration in the porous subsurface. I used the elementary physical model of CO2 due to its agreement with experimental data in our relevant temperature range. The clay-water-CO2 models that I developed can help predict seal integrity over time for large-scale sequestration projects. I enjoyed working with the Interfacial Water Group and found how physics concepts play into developing accurate molecular dynamics simulations especially interesting.

Internship Year


Project Category

Climate and Environmental Science


Metcalf Lab, Department of Ecology and Evolutionary Biology, Princeton University - Rocky Mountain Biological Laboratory, Gothic, Colorado


Ian Bourg, Associate Professor of Civil and Environmental Engineering and the High Meadows Environmental Institute; Xiaojin Zheng, Postdoctoral Research Associate, Civil and Environmental Engineering