Åpne denne publikasjonen i ny fane eller vindu >>2022 (engelsk)Licentiatavhandling, med artikler (Annet vitenskapelig)
Abstract [en]
Three-Dimensional Electron Diffraction (3DED) is a useful technique for determining crystal structures from very small crystals (hundreds of \si{\nano\meter} or less). Examples of such crystals are zeolites, metal-organic frameworks (MOFs), pharmaceuticals, and proteins. Knowledge of the structure is useful for understanding and potentially changing how the material or substance functions.
This thesis includes the structure determination of the MOFs CAU-42 and CAU-45 as well as the development of the software \emph{Scipion-ED} in response to challenges during the processing of 3DED data from the two MOFs. Both MOFs displayed correlated disorder, where disorder in one part of the structure influences the configuration of disorder in nearby parts. The influence of the solvent during synthesis on the final structured is also discussed.
The development and design of the software \emph{Scipion-ED} is described. It is a graphical user interface based on \emph{scipion-pyworkflow} for workflow-centric data processing. The described implementation includes the foundation for using \emph{Scipion} to process 3DED data, as well as a plugin for processing with \emph{DIALS}. Approaches are also described for extending the software to use \emph{XDS} or other programs.
sted, utgiver, år, opplag, sider
Stockholm: Stockholm University, 2022
HSV kategori
Forskningsprogram
oorganisk kemi
Identifikatorer
urn:nbn:se:su:diva-204708 (URN)978-91-7911-001-7 (ISBN)
Presentation
2022-06-15, Magnéli hall, Stockholm, 10:00 (engelsk)
Opponent
Veileder
2022-05-182022-05-182022-05-18bibliografisk kontrollert