Framework flexibility and mass transport properties of porous materials
| Thesis title in Czech: | Strukturní flexibilita a její vliv na transport hmoty v porézních materiálech |
|---|---|
| Thesis title in English: | Framework flexibility and mass transport properties of porous materials |
| Key words: | porézní materiály|zeolity|pomalá difuze|strukturní flexibilita|QM–MM korekce |
| English key words: | porous materials|zeolites|slow diffusion|framework flexibility|QM–MM corrections |
| Academic year of topic announcement: | 2024/2025 |
| Thesis type: | diploma thesis |
| Thesis language: | angličtina |
| Department: | Department of Chemical Physics and Optics (32-KCHFO) |
| Supervisor: | RNDr. Ota Bludský, CSc. |
| Author: | hidden - assigned and confirmed by the Study Dept. |
| Date of registration: | 17.06.2024 |
| Date of assignment: | 22.07.2024 |
| Confirmed by Study dept. on: | 22.07.2024 |
| Date and time of defence: | 12.06.2025 09:00 |
| Date of electronic submission: | 30.04.2025 |
| Date of submission of printed version: | 30.04.2025 |
| Date of proceeded defence: | 12.06.2025 |
| Opponents: | doc. Ing. Pavel Soldán, Dr. |
| Guidelines |
| 1. Zvládnutí principů dc-TST metod
2. Implementace dc-TST metod v programu LAMMPS 3. Přesné výpočty difuzních koeficientů v modelových systémech (uhlovodíky v zeolitech) |
| References |
| 1) Frenkel, D., & Smit, B. (2023). Understanding molecular simulation: From algorithms to applications (3rd ed.). Academic Press.
2) Karger, J., Ruthven, D. M., & Kaerger, J. (1992). Diffusion in Zeolites and Other Microporous Solids. John Wiley & Sons. |
| Preliminary scope of work in English |
| A thorough understanding of the mechanisms at play on the atomic level is indispensable to tailor the mass transport properties of porous materials effectively. Achieving this level of comprehension necessitates a synergistic approach, combining experimental investigation with computational simulations. Numerous studies have highlighted the significant role of flexibility in influencing the adsorption and diffusion processes of molecules closely fitting within microporous structures. Changes in flexibility may be triggered by changes in temperature, pressure, and chemical composition, as well as by the presence of guest molecules (guest-induced flexibility). This work aims for a combined experimental and computational approach to explore the impacts of framework flexibility and internal defects across selected hydrocarbon@zeolite systems. Progress in modeling the mass transport properties of porous materials promises to significantly streamline the screening process, ultimately enhancing capabilities for targeted adsorption and improvements in catalytic performance. |