Francesca DiMare ’23, Chemical and Biological Engineering

Francesca DiMare ’23

Major

Chemical and Biological Engineering

Project Title

Carbon Capture Materials: A Molecular Dynamics Approach to Investigating Calcium-Based Layered Double Hydroxides

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I researched calcium-based layered double hydroxides (LDHs) to investigate their applications for carbon capture. After an extensive literature review, I compiled my findings and determined there was a lack of research surrounding this topic. I then used force field molecular dynamics (FFMD) to simulate a calcium-aluminum-chlorine LDH with the goal of investigating how the structure is impacted by temperature. FFMD is valuable because if successfully applied and experimentally validated, additional LDHs can be tested virtually with less time and expense than in a lab. Using the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPs) program, I was able to apply an energy-minimization process to the LDH structure that resulted in significant progress toward completing a simulation in which LDH is heated from 1 to 1,273 degrees Kelvin. I compiled my work on molecular dynamics into a second report. This internship allowed me to gain experience with molecular dynamics simulations and showed me what scientific research entails. It also furthered my interest in pursuing materials science and sustainable energy, whether as certificates or my major. Though I am undecided between pursuing chemical engineering or chemistry, these experiences will be highly valuable.

* This internship is connected to the HMEI Urban Grand Challenges project, “Fate of Heavy Metals in Valorization of Municipal Solid Waste Incineration Ash.”