Presentation
Zeolites are crystalline aluminosilicate molecular sieves whose performance in catalysis and separations is strongly influenced by how water and charge?balancing cations arrange and move within their three?dimensional pore network. In this talk, I will follow the dehydration of sodium zeolite Y (Na Y) and show how water loss drives a coupled reorganization of sodium ions between distinct framework sites, causing the crystal lattice to first contract and then, counter intuitively, expand as cations migrate into tightly confined double six ring units. To resolve these dynamics, we combine in situ synchrotron X ray diffraction and parametric Rietveld refinement with a data driven modelling pipeline: Grand Canonical Monte Carlo is used to generate a water adsorption dataset, and an equivariant graph neural network potential is trained on quantum mechanical data and deployed for long, constant pressure molecular dynamics.
This synergistic experimental–theoretical framework allows us to “watch” guest–host interactions under operating conditions, quantify cation and water mobility, and explain the non monotonous breathing of the Na Y framework during dehydration. Beyond this specific system, the workflow illustrates a transferable strategy for using physics based sampling, active learning, and high performance computing to build reusable machine learning force fields for complex nanoporous materials.
Speaker
Agnieszka Seremak is a CompSci PhD Candidate at the Department of Chemistry and Adviser at NORA.ai. She has completed her undergraduate studies and a master’s degree at Wroc?aw University of Science and Technology, where she applied Monte Carlo methods using RASPA to screen porous MOFs for gas separation. She has also been awarded an Erasmus Mundus Joint Master scholarship in Chemical Nanoengineering and carried out a second master’s project at the University of Sofia, applying Density Functional Theory to investigate nanoporous electrode materials. She has focused her research on atomistic modelling of guest–host interactions in zeolites, aiming to understand adsorption, diffusion, and entropy in catalytic processes, with experience in ab initio methods, molecular dynamics, and Monte Carlo simulations.
Program
11:30?– Doors open and lunch is served
12:00?– "Guest–Host Dynamics in Zeolite Y: A Data Driven Look at Dehydration and Cation Migration" by Agnieszka Seremak (PhD Candidate, Department of Chemistry)
This event is open for all students, PhD candidates, postdocs, and everyone else who is interested in the topic. No registration needed.
About the seminar series
Once a month, dScience will invite you to join us for lunch and professional talks?at the Science Library. In addition to these, we will serve lunch in our lounge in Kristine Bonnevies house every Thursday. Due to limited space (40 people), this will be first come, first served.?See how to find us here.
Our lounge can also be booked by?PhDs and Postdocs on a regular basis, whether it is for a meeting or just to hang out – we have fresh coffee all day long!