Irregular particles are ubiquitous, ranging from mineral ores to coffee granules to crystalline active pharmaceutical ingredients. Particle shape has a huge effect on the behaviour of a bulk material. It affects the height and porosity of a static packing of particles, and variability in particle shape can induce segregation in dynamic systems. Particle shapes often change over time due to attrition, i.e., fragmentation or surface abrasion. This has important practical consequences. In the food and pharmaceutical sectors, fine particles generated by undesired attrition impair flow which creates problems during subsequent processing. The particulate catalysts used in oil refining for fluid catalytic cracking (FCC) are susceptible to mechanical degradation which has both environmental and cost implications. The discrete element method (DEM) is a widely used simulation tool used to model complex systems of particles. Currently, there is neither a viable method to simulate particle abrasion in DEM nor an open-source DEM code which can simulate irregular particles of any shape in an efficient manner. This severely limits our particle-scale simulation capabilities, preventing industry from fully understanding their particle processes by simulation. This Fellowship will create an openly-available, efficient and flexible method for simulating irregular, abradable particles. This will have a transformative effect by creating an entirely new field of particle simulations. These numerical advances will be implemented in an open-source code, LAMMPS, with the coding support of Edinburgh Parallel Computing Centre. The code will then be used to simulate two applications of significant economic importance. The first is the attrition of FCC catalyst particles. DEM simulations will be used to predict the catalyst replacement frequency in an industrial FCC unit. The mechanisms of catalyst degradation will be explored, including the effects of particle shape and micro-scale mechanical properties. Having a better scientific understanding of these mechanisms will facilitate more reliable predictions of attrition and hence permit catalysts to be designed with increased attrition resistance. The second application is the breakage of pharmaceutical crystals in agitated filter dryers or granulators. In the pharmaceutical industry, needle- and plate-type crystals are often produced which are highly susceptible to attrition. The modelling approach adopted in this work will enable quantitative prediction of crystal attrition during shear processes including agitated drying and mixing. The extent of this attrition will be linked to changes in bulk density, flowability and other key quality attributes. Better predictive capabilities will enable better control of particle size distributions in manufacturing processes, potentially leading to significant economic savings. This research will be undertaken within the Institute for Infrastructure and Environment, School of Engineering at the University of Edinburgh with the support of three project partners: Sandia National Laboratories, BASF (Refining Catalysts) and AstraZeneca. Sandia are the main developers of the LAMMPS code. They will assist with dissemination by including these code developments in the main, open-source LAMMPS distribution. BASF will provide physical test data on the properties and attrition behaviour of FCC catalysts, and host research visits for collaboration at their premises. Similarly, AstraZeneca will provide experimental data and host research visits, and will also make their laboratory facilities available for testing. The involvement of these partners ensures that the research will be informed by the needs of industry and will have a practical, tangible impact.

This project focuses on a radical change to chemical manufacturing with a view to effective step changes in environmental sustainability and in circularity of materials. We shall focus on the emerging electrochemical sector which is expected to grow strongly and within which there are many opportunities for the deployment of digital technologies to underpin system design and operation. In response to this call, we have united a cross-disciplinary team of leading researchers from three UK universities (Imperial College, Loughborough, and Heriot-Watt) to create a digital circular electrochemical economy. The chemical sector is a "hard to decarbonise" sector. Its high embedded carbon comes from two aspects: (1) the intensive energy use; and (2) the use of fossil feedstock. Therefore, the decarbonisation requires the substitution of both two with renewable energy (electrifying the chemical processes) and feedstock (e.g., H2O, CO2). We foresee a closer integration of the electrical energy system with the industrial chemistry system, with the former providing reducing energy formerly available in fossil fuels and which enables the processing of highly oxidised but abundant feedstocks. The intermittency of renewable electricity supply and the economic benefits of flexible processing and closer integration between these two sectors will give rise to opportunities for new digital technologies. These will enable improved design and operation of emerging electrochemical processing technologies and provide new pathways to chemical building blocks (e.g. olefins) and fuels. The integration of the sectors also provides opportunities for cost savings in the electrical system through improved flexibility and demand management. We propose three work packages (WP) to look at the challenges at different levels, and finally integrate as a whole solution: - WP1 Digital twins of key electrochemical operation units and processes. - WP2 Digitalisation of the value chain encompassing the integration between the chemical and electrical systems - WP3 Policy, Society and Finance, including business models to capture value generation opportunities from industrial integration

Fusarium head blight (FHB) of cereals is caused by a number of fungi, chiefly Fusarium species. It is of particular concern because the Fusarium species produce trichothecene mycotoxins (DON, NIV, T2 and HT-2) within grain that are harmful to human and animal consumers. FHB disease poses an increasing threat to the UK wheat and barley crops. New species have appeared and spread in the UK for which climate change may, in part, be responsible. Future predicted climate changes are likely to exacerbate risks of epidemics in the UK. The EU recently set limits for DON and limits for T2/HT-2 are imminent. It is vital that the UK is positioned to be able to comply with this legislation. It is widely recognised that resistant varieties offer the best option to control FHB. All wheat and barley breeders consider it as a major but difficult target for resistance breeding. Incorporation of high levels of resistance to FHB into wheat and barley will be critical to prevent DON, T2, HT-2 and NIV mycotoxin contamination of grain from becoming a major problem for all elements of the UK food and feed chains. Timely application with appropriate fungicides can restrict disease development and mycotoxin accumulation. Under moderate to high disease pressure, however, fungicide application often fails to reduce DON contamination to below EU legislative limits in susceptible varieties such as those currently grown in the UK. Our previous work showed that much of the susceptibility of UK varieties is due to linkage between a gene that affects the height of wheat, Rht2 (also referred to as Rht-D1b) which is in almost all UK varieties, with a gene nearby on the chromosome that increases susceptibility to FHB. This association must be broken to enable breeders to produce FHB resistant varieties with acceptable agronomic characters. The project will produce molecular markers to the region about Rht2 allowing plant breeders to maintain this agronomically important gene in their breeding programmes while selecting against the linked FHB susceptibility factor. This project aims to identify resistance to Fusarium head blight (FHB) in wheat and barley that will function against all the causal fungi associated with this disease. This project will focus on the identification of Type 1 resistance (resistance to initial infection) in wheat and barley. We have developed new tools to characterise so-called 'Type 1' resistance (resistance to initial infection), which is important for preventing infection of wheat and barley against Fusarium species that produce DON mycotoxin and those that produce the more toxic T2 and HT-2 toxins as well as against non toxin producing FHB pathogens such as Microdochium species. Plant breeding companies can immediately use the plant materials, genetic knowledge and molecular markers linked to FHB resistance within their breeding programmes to produce new resistant varieties with good characters for growing as crops in the UK. This project will determine how fungicide application influences disease and toxin accumulation in varieties with different levels of FHB resistance. The project will demonstrate how individual FHB resistances affect the RL disease score, revealing how many, and what forms of resistance are required to ensure that toxin levels in UK grain do not exceed EU limits. The project will identify the components required to establish a sustainable, integrated approach to ensure that toxin levels in cereal grain remain below EU limits. An integrated approach, based on varieties with significantly enhanced resistance and appropriate fungicide application offers the best means to achieve sustainable control of FHB and minimise the risk of mycotoxins entering the food and feed chains.

Density functional theory (DFT) is now widely used in many branches of chemistry and related disciplines, both in industry and academia. It provides a good level of accuracy at low computational cost, enabling researchers to optimize structures, study mechanism and compute semiquantitative energetics for a huge range of processes. Realistic modelling of more complex systems - such as catalysis on nanoparticle surfaces, electrolyte decomposition in batteries, or reactivity in biological systems - demands a combination of accuracy and extensive thermodynamic sampling of nuclear configurations. Current methods do not deliver this. Multiscale modelling has produced huge gains in our ability to model complex systems. Most notably the QM/MM approach - which combines a quantum method in one region with molecular mechanics in the environment - has been widely celebrated (2013 Nobel Prize for Chemistry) and is very widely used. But there are two primary reasons why it is essential to move beyond the QM/MM paradigm. First the interface with a nonpolarizable, point-charge model can give rise to spurious effects that can only typically be mitigated by increasing the size of the active subsystem. Second, there is no quantum mechanical interaction between subsystems, so for example there are no number fluctuations between the subsystems, and this is critical for processes in electrochemistry, or on metal or nanoparticle surfaces. We will develop a quantum embedding scheme in which a complex system is described using the highly efficient density functional tight binding method, with a small, important subsystem described by more accurate DFT treatments. The coupling between subsystems will be treated quantum mechanically, with a mixed quantum state in each subsystem, allowing, for example, for electrons to flow between subsystems. This project has been conceived with industrial impact as a key motivation, so we will liaise with project partners in Toyota and BASF to ensure that this method is efficiently transferred to industrial settings, maximizing impact from the project.

Fish oils have been historically associated with health-beneficial properties and over the last few years a large number of scientific studies have demonstrated the benefits of a diet rich in these oils. In particular, some of the fatty acids found in fish oils seem to play a role in preventing heart attacks and other circulatory problems. These fatty acids are the omega-3 long chain polyunsaturated fatty acids (abbreviated to omega-3 LC-PUFAs), and they are now widely viewed as vital constituents of human diet. As well as being able to play a role in preventing diseases, fish oil omega-3 LC-PUFAs are also very important in human growth and development. For example, breast milk contains these fatty acids, and it is for this reason formula (replacement) milks are now enriched in these fats. The primary source of omega-3 LC-PUFAs is fish oils, but unfortunately global fish stocks are now in severe decline (mainly due to decades of over-fishing). This not only represents an ecological crisis, but may also, in the future, severely hamper the availability of fish oils to maintain a healthy diet. Moreover, there are growing concerns about the contamination of current wild fish stocks with pollutants such as heavy metals, plasticizers and dioxins. Therefore, there is an urgent need to find a new sustainable source of these very important fatty acids. One approach that we are undertaking is to try and make fish oils in plants. This requires genetic engineering of a suitable plant (ideally an oilseed), because there are no known examples of higher plants which synthesise omega-3 LC-PUFAs. To carry out this work, the genes which direct the synthesis of omega-3 LC-PUFAs need to be introduced in a plant. These genes come from the tiny microbes (such as algae) which live in the ocean and synthesise omega-3 LC-PUFAs, so the project involves moving these genes into plants, to allow the synthesis of these important fatty acids in a clean and sustainable manner.