Our group is interested in dynamics in the condensed phase (how atoms and molecules move and interact when they’re not by themselves). We use classical and first-principles atomistic simulations to understand and characterize how gas molecules behave within nanoporous materials at the molecular level. In this manner, we provide scientific insight that might not result from experimental research alone.
Cations Within Zeolites
Zeolites are crystalline aluminosilicates with small pores that can trap molecules. They are known for their stability and come in various structures and compositions. Due to their versatility, these materials are widely used across many industries. However, there’s still much to learn about how they function at a molecular level, which is crucial for improving their efficiency, especially in applications like carbon capture.
In this project, we focus on how extra-framework cations move within zeolites at room temperature. This research provides valuable insights into how these crystals interact with molecules during adsorption processes. By better understanding these mechanisms, scientists can develop more effective zeolites tailored for specific practical applications.
Kat Geist ’24 and Lizzy Arnell ’27 are currently working on this project.
Ammonia within MFI
The efficiency of catalytic and separation processes in micro-porous and nano-porous materials relies heavily on how molecules and the materials interact. A deep understanding of these interactions has led to substantial advancements in real-world applications.
Among these materials, MFI zeolite nanosheets show potential for ammonia purification. However, detailed knowledge about how they behave chemically is lacking. We’ve utilized advanced computational techniques to address this gap, specifically first-principle molecular dynamics simulations. These simulations allow us to study how ammonia behaves within MFI zeolites, mainly focusing on interactions with surface silanols. Our research delves into phenomena like hydrogen bonding and proton transfer within this system, revealing intriguing reactivity patterns.
Nathan Wang ’26 and Henry Wolters ’26 are currently working on this project.