Disputation: Agnieszka Seremak

The Disputation will be live streamed for everyone else.
The livestream will be activated 15 minutes before the Defense starts.

Trial lecture

June 19, 10:15 Auditorium 3, Chemistry Building

Trial lecture title: “Fundamental concepts in the catalysis of transition metal surfaces” 

Conferral summary / Kreeringssammendrag

Arbeidet som presenteres i denne avhandlingen viser at gjesteinduserte strukturelle responser i zeolit- og zeotyprammeverk er systemspesifikke, styrt av samspillet mellom gjest-vert-interaksjoner og rammeverkets fleksibilitet. Funnene gir innsikt på molekylært nivå i en rekke distinkte strukturelle fenomener, inkludert konfinementsindusert forvrengning og vanndriven kationmigrasjon, samt de beregningsmessige utfordringene knyttet til modellering av hydrolytisk degradering. Samlet bidrar dette arbeidet til å identifisere og evaluere egnede beregningsmetoder for å undersøke slike komplekse gjest-vert-systemer.

Main research findings / Hovedfunn

Zeolites and zeotypes are crystalline materials with pores so small that only individual molecules can fit inside them. They are essential in industrial processes such as catalysis and gas separation, and understanding how they behave at the atomic level is key to designing better and more durable versions of them.

But their internal structure is far more dynamic than it appears. When molecules enter the pores, the framework shifts and reorganises in ways that are difficult to predict and nearly impossible to observe directly through experiments alone. These changes affect how well the material performs and how quickly it breaks down, yet the molecular level mechanisms behind them remain poorly understood.

Therefore, this thesis uses computer simulations to investigate three distinct examples of these structural responses. Aromatic molecules confined in an industrially relevant zeolite were found to deform the framework in ways that help explain why some zeolites deactivate faster than others. Removing water from a sodium containing zeolite was shown to trigger sodium migration, causing the framework to first contract and then expand through a coupled mechanism experiments cannot easily resolve. A third study tackled how zeotype break down in water, identifying where current methods fall short and pointing toward machine learning based approaches as the way forward.

Together, these findings build a molecular level foundation for understanding and ultimately predicting how zeolites and zeotypes respond to their chemical environment.

Candidate contact information

https://www.linkedin.com/in/agnieszka-seremak/

https://www.researchgate.net/profile/Agnieszka-Seremak

 E-mail: a.p.seremak@nora.ai / agniesse@uio.no

Telephone: +47 93938584

Adjudication committee

Tenured scientist Mercedes Boronat Zaragozá
Instituto de Tecnología Química, Valencia, Spain

Professor Thomas Bligaard
Department of Energy Conversion and Storage, Technical University of Denmark

Professor Håvard Jenssen
Department of Chemistry, University of Oslo

Chair of defence

Ola Nilsen
Department of Chemistry, University of Oslo, Norway

Supervisors

Professor Stian Svelle
Department of Chemistry, University of Oslo, Norway 

Torstein Fjermestad
Center for Materials Science and Nanotechnology (SMN), Department of Chemistry, University of Oslo, Norway

Professor Michele Cascella
Department of Chemistry, University of Oslo, Norway