Neutron inelastic scattering is a very powerful technique for studying the dynamics of atoms in solids. For incoherent scatterers such as hydrogen, the measurement yields a vibrational density of states. For coherent scattering materials, the experiment yields information about the relative motion (both in phase and frequency) of pairs of atoms in the unit cell. With a single crystal sample, measured for instance on a Triple Axis Spectrometer, the measurement yields phonon dispersion curves which can be directly related to the forces between atoms in the crystal. However, for coherently scattering polycrystalline materials, the superposition of phonon frequencies in different directions yields a complex 2-D contour plot in Q and omega ( related to momentum transfer and energy transfer in the collision with the neutron) and to date, there have only been a handful of experiments attempting to unravel this complex picture. However, with the development of powerful computers, of ab initio simulation of atomic structures and interactions and flexible software tools that can provide complete models of the lattice dynamics for any material, it becomes practical to approach the problem from the other point of view, by simulating the coherent inelastic scattering from a polycrystal (poly-CINS) and seeing how well it matches the experimental data. We have developed this method so as to analyse the poly-CINS from graphite as this material is not available in true single crystalline form, and have demonstrated that the existing models are not adequate descriptions of its lattice dynamics. It is particularly interesting to apply this method to the more complex polymorphs of carbon. For instance, our model calculations demonstrate that poly-CINS data for single walled carbon nanotubes should yield a value for Young's Modulus along the tube axis. Indeed, the method will be particularly interesting to apply to nanomaterials in general where the material has a structure on the nanoscale. We have already obtained interesting data on natural graphite, carbon nanohorns and carbon fibres which all show unexpected structure in the inelastic scattering that will require considerable modeling effort to interpret. We will also apply the technique to the interpretation of scattering from light complex hydrides which are being investigated as possible hydrogen storage materials for use on cars. These materials are not available as single crystals and other methods of investigating the lattice dynamics are complicated because of the nature of the H-H bonding which existing techniques cannot easily unravel. Using deuterated polycrystals, we should be able to interpret the inelastic scattering to validate the ab initio calculations and hence the enthalpy of formation at finite temperaturesA major objective is to make the method available to neutron scatterers internationally. We have already set up an extensive group of collaborators who will provide samples for measurement and will collaborate in the data interpretation. The software is being developed in collaboration with Prof. Fultz's group at Caltech, which has recently started working towards the same objective. We plan a workshop in the first year to establish the protocol for these collaborations and a further workshop in the final year to introduce the method to the international neutron scattering centres.

This proposal requests EPSRC support for a consortium of UK scientists for research projects of high biological interest. All will use sophisticated methods that enable parts of biomolecules to have their hydrogen atoms replaced by its heavier 'isotope' deuterium. This allows novel neutron scattering and NMR work in which these parts are highlighted, providing important information on structure and movement that is not available by other methods. This 'deuteration' or 'labelling' requires innovative approaches that have been developed at the Grenoble Deuteration Laboratory at the Institut Laue Langevin (the ILL is 33% UK-owned/funded). The laboratory was built with funding from a previous EPSRC grant that equipped it and initiated UK-driven scientific activity. It is now a unique facility in the world, with a flourishing in-house and user programme. Located on a remarkable science campus, the UK-based projects described below will also benefit from other powerful platforms available.1. Neutron studies of T-tract sequences of DNA (Keele)'T-tracts' are regions of DNA with repetitive runs of thymine. They have been implicated in regulatory processes. Deuteration will be used to highlight each of the two DNA strands in studies aimed at understanding these sequences and how they may be related to function.2. Structure and dynamics in filamentous viruses (Cambridge, Keele) Filamentous viruses are unique models for fundamental processes inbiology, and also have important technological uses in drug discovery and vaccine design. We will use deuteration methods to study structure and movement within the virus3. NMR/neutron studies of a mechanosensitive channel protein (Oxford) We will study a 'mechanosensitive' protein from membranes that controls cell shape and size in different environments. We have made a breakthrough in producing deuterated samples so that we can obtain important information that may be relevant to diseases and their treatment.4. Neutron scattering studies of a multienzyme complex (Glasgow)We will study how a particular set of proteins is put together to make a specialised 'molecular machine' of medical importance that controls a key step in the pathway that converts glucose into energy.5. Studies of bacterial protein-DNA complexes (Portsmouth)All bacterial species have an 'immune system', whereby their own DNA can be distinguished from foreign DNA. Deuteration will allow studies that will be important in understanding how bacterial defences can be overcome.6. Studies of the 'IMPase' enzyme, in relation to bipolar disorder (Southampton)Bipolar disorder is a mental illness. It is often treated with lithium, which interacts with the IMPase enzyme. We will study its interaction with lithium in order to understand the nature of lithium therapy, side effects, and potential alternative therapies.7. Neutron diffraction studies of DNA and drug-DNA complexes (Reading)DNA is not always the beautiful double helix of popular imagination. It forms many 'hydrogen-bonding' interactions that are not properly understood. Anticancer and other DNA-binding drugs interfere with these interactions. Deuteration will allow these effects to be seen for the first time.8. NMR and neutron studies of chromatin structure (Cambridge)DNA within the cell is packaged into bundles with proteins to give a structure called chromatin. Deuteration will be used to study how key protein complexes work to regulate the formation of chromatin structure, and which genes are expressed (transcribed into RNA and protein).9. Structural studies of human ferroportin (King's College London)Ferroportin is a protein that is involved in transferring dietary iron from intestines to blood. It is a prime target for therapeutic intervention in the illnesses haemachromatosis and thalassaemia. Deuteration will be used to provide information that will help drug design.

The most common element in the universe is hydrogen and it is found in numerous compounds of use to mankind. As well as the organic compounds of life, including food and pharmaceuticals many useful inorganic materials and minerals contain hydrogen. Examples include compounds exploited in fuel cells and to store hydrogen. Environmental chemistry aspects include the presence of hydrogen in materials such as clays and metal ores as well as in the corrosion products of many metals e.g. rust. As yet scientists do not have a reliable and easy applied method of finding where the hydrogen atoms are in many of these compounds; the aim of this project is to find and develop such a method. We intend to do this by using a unique probe of the very light hydrogen atom - which is through scattering a beam of neutrons from the material. Normally such neutron scattering is very poor for hydrogen containing compounds but by using very high numbers of neutrons and applying sophisticated methods of collecting and analysing the data we should be able for the first time achieve our goal. Once we have done this we will be able to find where the hydrogen atoms are in many useful materials and this will in term lead to an a better understanding of, and hence improvement in, their properties

Soft matter and functional interfaces are ubiquitous! Be it manufactured plastic products (polymers), food (colloids), paint and other decorative coatings (thin films and coatings), contact lenses (hydrogels), shampoo and washing powder (complex mixtures of the above) or biomaterials such as proteins and membranes, soft matter and soft matter surfaces and interfaces touch almost every aspect of human activity and underpin processes and products across all industrial sectors - sectors which account for 17.2% of UK GDP and over 1.1M UK employees (BIS R&D scoreboard 2010 providing statistics for the top 1000 UK R&D spending companies). The importance of the underlying science to UK plc prompted discussions in 2010 with key manufacturing industries in personal care, plastics manufacturing, food manufacturing, functional and performance polymers, coatings and additives sectors which revealed common concerns for the provision of soft matter focussed doctoral training in the UK and drove this community to carry out a detailed "gap analysis" of training provision. The results evidenced a national need for researchers trained with a broad, multidisciplinary experience across all areas of soft matter and functional interfaces (SOFI) science, industry-focussed transferable skills and business awareness alongside a challenging PhD research project. Our 18 industrial partners, who have a combined global work force of 920,000, annual revenues of nearly £200 billion, and span the full SOFI sector, emphasized the importance of a workforce trained to think across the whole range of SOFI science, and not narrowly in, for example, just polymers or colloids. A multidisciplinary knowledge base is vital to address industrial SOFI R&D challenges which invariably address complex, multicomponent formulations. We therefore propose the establishment of a CDT in Soft Matter and Functional Interfaces to fill this gap. The CDT will deliver multidisciplinary core science and enterprise-facing training alongside PhD projects from fundamental blue-skies science to industrially-embedded applied research across the full spectrum of SOFI science. Further evidence of national need comes from a survey of our industrial partners which indicates that these companies have collectively recruited >100 PhD qualified staff over the last 3 years (in a recession) in SOFI-related expertise, and plan to recruit (in the UK) approximately 150 PhD qualified staff members over the next three years. These recruits will enter research, innovation and commercial roles. The annual SOFI CDT cohort of 16 postgraduates could be therefore be recruited 3 times over by our industrial partners alone and this demand is likely to be the tip of a national-need iceberg.

This proposal asks for funding to construct a dilution refrigerator insert for the 17 T cryomagnet previously constructed with EPSRC funds (grant EP/G027161). This cryomagnet is currently being used at neutron scattering facilities throughout the European Economic Area, and is available for use by user groups unconnected with Birmingham, with any necessary support to be provided by us. With the dilution refrigerator insert, the cryomagnet will be able to cover a much larger range of desired experimental materials, without compromising the work that can already be done over the temperature range 2 K to 330 K. At present, this is the largest horizontal magnetic field available for use at any neutron scattering facility. Because small angle neutron scattering is of use to a large number of research communities, being able to move the cryomagnet around from facility to facility maximizes its utility, as it would not be in use full time at any one particular institution. At present, this equipment has been used, amongst other things, to study the fundamental properties of cuprate superconductors and iron-based superconductors and the effects of magnetic fields on colloidal suspensions of fd virus. We propose to use it to look for anticipated single Landau level effects brought about by high fields in bismuth, as well as flux lines in Pauli-limited superconductors and non-centrosymmetric superconductors, and quantum magnetic ordering. By extending the temperature range downwards by almost two orders of magnitude, we will be able to extend the research programme into a region where many emergent condensed matter phenomena occur. For instance, heavy fermion superconductors provide fascinating examples of unconventional superconducting phases arising from novel interactions. With the mK region accessible, the cryomagnet is well suited to the critical fields typical for these materials, so that most of their superconducting phase diagrams can be explored. This also makes it easier to investigate the effects of Pauli-limited superconductivity in heavy fermion and pnictide materials. In addition, this grant will support use of all of the cryomagnet's capabilities by both ourselves and other user groups. As an example, some of our collaborators are very interested in using the cryomagnet to extend studies of magnetic alignment of mesoscopic structures in suspension. We will also be commissioning the cryomagnet at several other facilities, including synchrotron sources, with necessary adaptations to be driven by our collaborators.