High Intensity High Sensitivity X-ray Diffaction

X-ray diffraction is the method of choice for characterisation of the structure of molecules. The best data are obtained from single crystals of the molecules. Modern chemistry is producing molecules that are ever more elaborate, larger and more complex, and this creates significant problems for X-ray diffraction. Crystals tend to be smaller than for simpler molecules, and diffraction can be weaker due to disorder and defects in the molecular structure, and thus structure analysis and solution by powder X-ray diffraction is now becoming essential. To deal with this problem scientists have been using very intense X-radiation obtained from synchrotron sources. This requires transport of samples to a Central Facility, and since there is only one such suitable synchrotron in the UK access is inevitably very limited. However, very recently very high intensity X-ray sources have become available that can be used in a university laboratory. Equally important, developments in detector technology mean that more information can be obtained from an X-ray source of a given intensity. This proposal is to purchase the most up-to-date combination of X-ray source and detector system, thus providing an instrument that will rival the performance of synchrotrons and be unique in Europe. This will allow us to pursue world-leading science in areas such as molecular machines, metal-organic framework materials for substrate storage, separation and conversion, magnetic materials, organic chemistry and catalysis. The chemistry of radioactive elements such as neptunium and plutonium using high intensity radiation will also be investigated; such studies are impossible at a central facility.

Economic
The Economy will benefit in the short-term via employment of newly trained early-career scientists, and in the medium-to-longer term through development of new products and processes based upon new research discoveries. In due course, new companies of direct economic benefit to Society will be launched from the scientific advances developed within the current programme. Much of the work supported is funded by industrial partners and the equipment will thus advance this academic-industrial collaborative research. The equipment will also be available to SMEs from the region.

Societal.
We have a major out-reach programme bringing > 3000 school children through the School every year, and the new diffractometer will be used to show the power of diffraction during visits from the general public and schools. The new instrument will be so fast that we can show the collection and solution of a molecular structure in 5 minutes. Manchester has a strong history in diffraction (e.g., Lawrence Bragg was Professor of Physics at Manchester) and we will build on this to produce displays and exhibits that will inspire new students and researchers to choose physical sciences as their chosen subject of study and endeavour. We will exhibit at high profile events such as the Manchester Science Festival and public engagement events. Manchester is the 2016 European City of Science and is the host for the EuroScience Open Forum (ESOF) in 2016, which affords a unique opportunity to engage with the public.
The new science generated by this equipment will lead to major publications and patents, and we will advertise these new breakthroughs through interaction with traditional and social media. We will increasingly use Youtube and similar media to bring our research to the general public. We will thus be strong advocates for science and engineering, RCUK and EPSRC.

People.
Early-career scientists will gain important high-level skills and training in structural analysis, which will be vital for their research and will augment their employability within and across the UK economy. Thus, the project will train scientists to enhance the skills-base of the UK in important and timely scientific areas. The data collected will contribute to many PhD theses and will thus benefit a broader group of PhD students. Some data will be collected for final year students who will be completing their Masters of Chemistry degrees; thus the equipment will also contribute to their careers by giving them better final year projects and hence better degrees and better job prospects. Additional training will be afforded to those researchers who use this in-house instrumentation as a precursor to carrying out bigger and much more complex experiments at central facilities

Knowledge
Structural information derived from the new instrumentation will contribute directly to major scientific advances in the research areas described in the proposal covering the "Grand Challenge" areas of energy, sustainability, advanced materials, self-assembly, nuclear, catalysis, healthcare and nanoscience. This will provide a strong driver for their development, implementation and transfer to industry. The research will inform stakeholders, funding agencies and policy makers across the physical sciences. The research supported by the new diffractometer will generate outstanding outputs in the top ranked journals, and we will continue to work on increasing the academic impact of what we do.