Projects funded by the NCN
Advanced methods of numerical modeling supported by machine learning tools for predicting water adsorption in MOF materials
2022/45/N/ST4/03507
Keywords:
adsorption numerical modeling molecular modeling machine learning metal-organic frameworks MOFs
Descriptors:
- ST4_004:
- ST6_012:
- ST5_013:
Panel:
ST4 - Chemistry: physical chemistry/chemical physics, theoretical chemistry, analytical chemistry, inorganic chemistry, organic chemistry, method development
Host institution :
Politechnika Wrocławska
woj. dolnośląskie
Principal investigator (from the host institution):
Number of co-investigators in the project: 2
Call: PRELUDIUM 21 - announced on 2022-03-28
Amount awarded: 101 260 PLN
Project start date (Y-m-d): 2023-04-03
Project end date (Y-m-d): 2025-04-02
Project duration:: 24 months (the same as in the proposal)
Project status: Project settled
Project description
Download the project description in a pdf file
Note - project descriptions were prepared by the authors of the applications themselves and placed in the system in an unchanged form.
Information in the final report
- Publication in academic press/journals (3)
- How a Single Atom Influences the Spatiotemporal Response of Flexible MOFs: Insights from Theory and ExperimentAuthors:Szymon Sobczak, Bartosz Mazur, Maura Malinska, Filip Formalik, Volodymyr Bon, Azat Khadiev, Stefan Kaskel, Bogdan Kuchta, Agnieszka Janiak, Kornel Roztocki,Academic press:Journal of the American Chemical Society (rok: 2025, tom: 147(25), strony: 21575–21585), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/jacs.5c02552 - link to the publication
- Small Rotations, Big Effects: Lessons from Water Adsorption in NU-1000Authors:Bartosz Mazur, Filip Formalik, Faramarz Joodaki, Bogdan Kuchta, Randall Q. SnurrAcademic press:The Journal of Physical Chemistry C (rok: 2025, tom: 129, strony: 3752–3761), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/acs.jpcc.4c06889 - link to the publication
- Efficient Modeling of Water Adsorption in MOFs Using Interpolated Transition Matrix Monte CarloAuthors:Bartosz Mazur, Lucyna Firle, jBogdan KuchtaAcademic press:ACS Applied Materials & Interfaces (rok: 2024, tom: 16, strony: 25559–25567), Wydawca: American Chemical SocietyStatus:PublishedDOI:10.1021/acsami.4c02616 - link to the publication