Nanomaterials provide new opportunities for the conversion of heat into other forms of energy as they can sustain much larger temperature gradients than macroscopic systems, hence producing much stronger non equilibrium effects. These non equilibrium effects can be exploited in the generation of electricity from waste heat, thermoelectricity, one of the most important non equilibrium phenomena associated to temperature gradients, which has enormous practical implications in energy conversion. We have recently reported a novel non equilibrium effect in water, thermo-molecular polarization, where the thermal reorientation of the molecules under temperature gradients leads to sizeable electrostatic fields. This is a novel concept that can provide the basis to design and make new molecular-based devices for energy conversion. Nanomaterials offer many possibilities to exploit this novel effect, but at the same time many challenges, as it is necessary to manage heat dissipation at very small scales. Heat dissipation is a very generic problem, featuring in many different disciplines: biology (molecular motors), physics, chemistry, engineering (chemical reactions at surfaces, microelectronic devices, condensation-evaporation processes) and medical applications ('nanoheaters' for thermal therapy treatments). Energy dissipation in proteins and in particular biological molecular motors has been optimised through a long evolution process. There are lessons we can learn by investigating heat dissipation in such structures, and hence, use them as a template for new biomimetic approaches to make nanomaterials. Realising this objective requires developing appropriate tools to quantify heat transfer in nanoscale materials and biomolecules. One advantage of working at the scales characteristic of nanomaterials is that very large gradients can be achieved with temperature differences of a few degrees. These gradients are strong enough to cause local phase transformations in solids, and even destroy biological cells, a notion that is being exploited in cancer therapies. We have shown that gradients of this magnitude can induce strong polarization effects in polar fluids, of the order of the electrostatic fields needed to operate liquid crystal displays. Hence, the combination of nanomaterials and thermo-molecular effects offers an exciting principle to design novel energy conversion approaches. The investigation of these small materials is not trivial though, since they are small and intricate, making them a difficult target for experimental probes. The limited capability of experimental methods to measure the dependence of thermal transport with size and chemical composition in nanoscale materials limits our ability to develop models and hence design materials that can be exploited in energy conversion devices. Indeed, our understanding of the mechanisms controlling heat transport at the nanoscale is still scarce, but there is evidence that their description requires a molecular approach. In spite of the great advances over the past years in our understanding of heat transport in nanomaterials, there are many challenges to tackle in the near future. In recent work, new and exciting non-equilibrum effects have been reported, showing there is room to explore new principles and possibly exploit them to design energy conversion devices. In the present project we will develop new computational/theoretical approaches to investigate heat transport in nanoscale materials and biomolecules. This methodology will enable us to investigate heat flow at an unprecedented level of detail. This will make possible the development of the microscopic background needed to make the necessary breakthroughs to realise the potential of thermo-molecular effects in new and transformative energy conversion technologies.

The lead zirconate titanate (Pb(Zr,Ti)O3) system displays a fascinating range of structures and behaviours, but with the common feature that all compositions contain exhibit permanent electric polarisation at room temperature as a result of antiparallel displacements of the oxygen anions and the metal cations. At the PbZrO3 end of the composition range, the electric dipoles are arranged in stripes of antiparallel polarisation resulting in zero net polarisation, this is referred to as an antiferroelectric state. In contrast to this, for Pb(Zr[0.9],Ti[0.1])O3, polarisation all lies along the same direction resulting in a finite permanent macroscopic polarisation - a ferroelectric state. Just doping this latter composition with 2-4% La puts this into a slightly confused state, very much on the edge between ferroelectric and antiferroelectric ordering. Whilst it is well known that the crystal structure for this state has a large unit cell, which is incommensurate (i.e. it doesn't quite stack up as being made of a simple whole number of atomic stackings), the details of this structure are not at all well understood. The reasons for this are straightforward: it is big and not perfectly ordered (previous studies show frequent deviations from perfect order) and thus techniques like diffraction with X-rays or neutrons will have difficulties. Whilst some information can be inferred from conventional electron microscopy and diffraction (which has already been done by the applicant), the most straightforward way to solve the structure would be to be able to see where all the atoms are. This is now possible due to advances in aberration corrected electron microscopy. Recent developments have made it possible to compensate for the imperfections present in all electromagnetic lenses and this now allows us to resolve objects well below 1 + - a suitable scale for resolving atoms. The project partners at Jlich are world leaders in applying this to materials and have particular experience with doing such studies on perovskite oxides and in measuring electrical polarisation from imaging the oxygen and the metal cations in these structures. This project will allow the applicant with his prior experience of incommensurate antiferroelectrics to travel to Jlich and collaborate with them on imaging these fascinating materials at sub-+ngstrm resolution and in combination with data processing and image simulation to enable us to be able to determine the oxygen and cation displacements across the unit cell. As well as solving the structure of this interesting phase, it will also enable us to better understand its relationship to both the ideal antiferroelectric phase of PbZrO3 and to the rhombohedral ferroelectric phase of Pb(Zr[0.9],Ti[0.1])O3, and will prepare the ground for future studies of field induced transformations between antiferroelectric and ferroelectric phases.

We will develop a data science of the natural environment, deploying modern machine learning and statistical techniques to enable better-informed decision-making as our climate changes. While an explosion in data science research has fuelled enormous advances in areas as diverse as eCommerce and marketing, smart cities, logistics and transport, health and wellbeing, these tools have yet to be fully deployed in one of the most pressing problems facing humanity, that of mitigating and adapting to climate change. This project brings together world-leading statisticians, computer scientists and environmental scientists alongside an extensive array of key public and private stakeholder organisations to effect a step change in data culture in the environmental sciences. The project will develop a new approach to data science of the natural environment driven by three representative grand challenges of environmental science: predicting ice sheet melt, modelling and mitigating poor air quality, and managing land use for maximal societal benefit. In each motivational challenge, there is already an extensive scientific expertise, with intricate models of processes at multiple scales. However this sophisticated modelling of system components is usually let down by naive integration of these components together, and inadequate calibration to observed data. The consequence is poor predictions with a high level of uncertainty and hence poorly-informed policy making. As new forms of environmental data become available, and the pressures on our natural environment from climate change increase, this gap is becoming a pressing concern, and we bring an impressive team to bear on the problem. A key theme of the project is integration, developing a suite of novel data science tools which work together in a modular fashion, and with existing scientifically-informed process models. By building a team that spans the inter-disciplinary divisions between data and environmental scientists we can ensure the necessary interoperability of methods that is currently lacking. Working with the full range of stakeholder environmental organisations will enable continual co-design of the programme and training of end-user scientists to ensure a reduction of the skills gap in this area. The resultant culture shift in the data literacy of the environmental sciences will enable better decision-making as climate change places ever greater strains on our society.

A major problem for photovoltaics is the lack of a fast and accurate energy rating for new devices and modules. Currently, methods for predicting the energy yield for a given device are either too simplistic, especially with regard to emerging technologies, or long-measurement campaigns are required. This problem will be solved by developing an energy rating based on direct laboratory measurements and thus not be based on simplifications, reducing the time needed for realistic measurement campaigns from months to hours. At the heart of this method is a novel measurement apparatus, which will allow among other things the generation of variable irradiance spectra, closely matched to those experienced in real outdoor operation. A novel methodology will be developed to evaluate technologies currently at the development stage and an extensive validation of the approach will be carried out. Theoretical work will be undertaken to underpin the development of this new approach to energy rating of solar modules.

The functional electroceramics market is multibillion pounds in value and growing year by year. Electroceramic components are vital to the operation of a wide variety of home electronics, mobile communications, computer, automotive and aerospace systems. The UK ceramics industry tends to focus on a number of specialist markets and there are new opportunities in sensors, communications, imaging and related systems as new materials are developed. To enable the UK ceramics community to benefit from the new and emerging techniques for the processing and characterisation of functional electroceramics a series of collaborative exchanges will be undertaken between the three UK universities (Manchester, Sheffield and Imperial College) and universities and industry in Europe (Austria, Germany, Russia, Czech Republic), the USA and Asia (Japan, Taiwan and Singapore). These exchanges will enable the UK researchers (particularly those at an early stage of their careers) to learn new experimental and theoretical techniques. This knowledge and expertise will be utilised in the first instance in the new bilateral collaborative projects, and transferred to the UK user communities (UK universities and UK industry). A number of seminars and a two day Workshop will be held to help the dissemination of knowledge.