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Total Crystallography: Structure and dynamics of polycrystals


The aim of this project is to develop a method for characterization of the structure and dynamics of polycrystals on length scales from the atomic-level to that of the sample. The method, TotalCryst, determines the atomic arrangement within each grain as w ell as the 3D position and morphology of the grains.

The structure of each grain can be solved and refined with accuracy presently obtainable only by studies of large single crystals. The method applies to inorganic structures as well as macromolecules and probes grains on all length scales from 100 nm to 1 mm. In this project it will be applied to studies within:Chemistry: TotalCryst will enable the identification and structural quantification of numerous complex or dilute structures which cannot be characterized by present methods. The method may find a widespread use in the pharmaceutical industry.

Firstly, it accelerates the process of structure determination, a bottleneck in the process of registration of a new drug. Secondly, it enables characterization of drug content, polymorphism and homogeneity in tablets. Structural biology: Attempting to solve ever-larger structures, crystal quality and radiation sensitivity are major concerns. TotalCryst is a novel strategy for overcoming these issues.

Time-resolved studies: TotalCryst offers a number of attractive and unique properties making it highly suitable for time-resolved studies. This includes conventional dynamic studies with time constants of the order of seconds as well as studies in the nano- to femt o-second regime based on stroboscopic methods involving a laser pump / X-ray probe scheme.

An example is the possibility to, for the first time, study photo-sensitive materials, e.g. photoactive switches for photovoltaic devices and pigments. The consortium comprises a group of crystallographers, X-ray physicists and computer scientists as well as experts in pharmacy, structural biology and time-resolved studies.

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Anker Engelunds Vej 1

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