CBE - AI-enabled Simulations of Diffusion in Zeolite
Have you ever wondered how the materials powering the global chemical industry work at the molecular level? Zeolites—naturally occurring minerals with molecular-sized cavities—have served as workhorses for decades, yet many of the fundamental principles behind their chemical activity remain unresolved.
In our lab, we use state-of-the-art computational tools to investigate these materials at the molecular scale. We look at where atoms are, how they move and vibrate, and how entrained molecules diffuse and react. You will explore how chemical species navigate these nanoscale environments and participate in transformations that are important to modern industry.
By capturing these dynamic processes at the atomic scale, we aim to point the way to materials that promote desirable chemical reactions, or in other words, are good catalysts. The insights gained from your research will be shared with experimental collaborators to demonstrate the creation of new, more efficient ones.
If you are interested in using state-of-the-art, AI-enabled chemical modeling tools while working on problems with significant practical impacts, explore our available projects below!
Project 1: The Heat is On: Temperature-Dependent Diffusion in Zeolite Cages
Focus: Investigating how temperature influences the rate and mechanism of molecular transport within zeolite frameworks.
At high temperatures, hydrolysis of framework aluminum in zeolite structure can produce mobile extra-framework aluminum species inside zeolite cages. These species may diffuse between cages and aggregate with one another. Understanding this process is important because the location and mobility of aluminum species can strongly influence the stability and catalytic properties of zeolites.
- Project Goal: Quantify how temperature affects the diffusion of extra-framework aluminum species.
- Your Role: You will use machine learning-enhanced simulations to study the diffusion of aluminum species over a range of temperatures. You will calculate free energy barriers and evaluate how temperature changes the rate of molecular transport.
Project 2: Water-Assisted Diffusion in Zeolites
Focus: Exploring how water loading affects the diffusion of extra-framework aluminum species.
Water molecules are often present in the same cage as an aluminum species or in neighboring cages. The molecules may coordinate with the aluminum species, alter its local environment, or assist its movement through the zeolite framework. This project will investigate whether water promotes or inhibits diffusion and determine how the effect changes as the number of water molecules increases.
- Project Goal: Determine how different water loadings affect molecular transport within zeolite cages.
- Your Role: You will use machine learning-enhanced simulations to examine several water loading conditions. You will calculate free energy barriers and analyze how interactions with water influence the mobility of aluminum species.