PhD candidate
Research group | Catalysis
Main supervisor | Stian Svelle
Co-supervisors | Michele Cascella & Torstein Fjermestad
Affiliation | Department of Chemistry, UiO
Contact | agnieszka.seremak@kjemi.uio.no
Short bio
After completing my undergrad studies, I continued my education at master level at Wroclaw University of Science and Technology in Poland. In my thesis, I employed Monte Carlo methods and RASPA 2.0 software to perform a screening of highly-porous MOFs for carbon dioxide and methane separation in the presence of water. After graduating, I applied for Erasmus Mundus Joint Master scholarship in Chemical Nanoengineering. I completed my second master’s project at the University of Sofia, Bulgaria with a work in which I applied periodic DFT calculations to study spatial and electronic changes occurring in the modelled nanoporous electrode material after interaction with Li, Na and Mg.
Currently I am pursuing my PhD at the UiO.
2021 - Master in Science and Technology, majoring in Nanoscience and Nanotechnology (Aix-Marseille University, Wroclaw University of Science and Technology, University of Rome “Tor Vergata”)
2019 - Master in Technical Sciences, majoring in Chemical and Process Engineering (Wroclaw University of Science and Technology)
2018 - Bachelor in Technical Sciences, in the field of Chemical and Process Engineering (Wroclaw University of Science and Technology).
Research interests and hobbies
I am mostly interested in multi-scale computational modelling of chemical systems. I feel the strongest with calculations from first principle but Molecular Mechanics is also a method of interest to me.
In my free time, I enjoy myself with weight-lifting workouts, yoga, cooking, outdoor activities and social gatherings.
CompSci project
Ab initio molecular dynamics (MD) for accurate descriptions of entropy and diffusion in nanoporous catalysts
The project's primary aim is to explore the use of different quantum chemical and molecular mechanics based approaches to understand, at a detailed atomistic level, how the crystal structure and surface defects of zeolite materials can be influenced by the presence of guest species such as steam, hydrocarbon adsorbates, and coke and reaction with some of these species. Based on previous findings, particular emphasis will be placed on achieving an accurate description of the entropy associated with the adsorption process, as this is notoriously difficult to calculate well with routine methods.
Publications
CompSci publications
None yet.
Previous publications
- Hristo Rasheev, Agnieszka Seremak, Radostina Stoyanova & Alia Tadjer (2022) "Redox Hyperactive MOF for Li+, Na+ and Mg2+ Storage" Molecules 27(3), 586; https://doi.org/10.3390/molecules27030586
- Justyna Rogacka, Agnieszka Seremak, Azahara Luna-Triguero, Filip Formalik, Ismael Matito-Martos, Lucyna Firlej, Sofia Calero & Bogdan Kuchta (2021) "High-throughput screening of metal – Organic frameworks for CO2 and CH4 separation in the presence of water" Chemical Engineering Journal 40; https://doi.org/10.1016/j.cej.2020.126392
