The process of crystal nucleation from solution requires, as its initial stage, separation of solute and solvent molecules and simultaneous formation of molecular clusters in order to create a new, nano scale, phase which can subsequently grow to become a crystal. Elucidating the fundamental physics and chemistry that govern the structure of this nucleation transition state remains one of the truly unresolved 'grand challenges' of the physical sciences. Individual nucleation events are localised in space but rather infrequent on the time-scale of a molecular vibration making both experimental detection and molecular modelling of the process difficult. In addition to this, available experimental techniques provide data averaged over both time and space so that extracting insights into the nucleation process may only be achieved through a combination of experiment and modelling. We propose a novel approach to this problem in which we scrutinise the crystallisation of two related molecular systems in hitherto unprecedented depth, building on established state-of-the-art experimental and computational techniques, but combining these, for the first time, with in situ synchrotron radiation (SR) X-ray scattering and spectroscopy methodologies capable of probing long range and local electronic and geometric structure at molecular resolution. Our hypothesis is that, by utilising appropriate experimental conditions, applying these state of the art time resolved scattering and spectroscopic techniques and building cluster models that are consistent with macroscopic features of the systems studied (crystal morphology, polymorphic form, solution chemistry, crystal growth rates), we can deduce a structural model of a nucleation event from the change in averaged solution structure as a function of increasing solution supersaturation and time. We thus expect incisive structural information for every step of the nucleation process: measured molecular scale properties can be used to confront computational predictions at molecular, supra-molecular and solid-state levels, so that the structural and size parameters for the nucleation pathway are revealed. A step change in our understanding of this area of science is thus expected.

The CDT proposal 'Fuel Cells and their Fuels - Clean Power for the 21st Century' is a focused and structured programme to train >52 students within 9 years in basic principles of the subject and guide them in conducting their PhD theses. This initiative answers the need for developing the human resources well before the demand for trained and experienced engineering and scientific staff begins to strongly increase towards the end of this decade. Market introduction of fuel cell products is expected from 2015 and the requirement for effort in developing robust and cost effective products will grow in parallel with market entry. The consortium consists of the Universities of Birmingham (lead), Nottingham, Loughborough, Imperial College and University College of London. Ulster University is added as a partner in developing teaching modules. The six Centre directors and the 60+ supervisor group have an excellent background of scientific and teaching expertise and are well established in national and international projects and Fuel Cell, Hydrogen and other fuel processing research and development. The Centre programme consists of seven compulsory taught modules worth 70 credit points, covering the four basic introduction modules to Fuel Cell and Hydrogen technologies and one on Safety issues, plus two business-oriented modules which were designed according to suggestions from industry partners. Further - optional - modules worth 50 credits cover the more specialised aspects of Fuel Cell and fuel processing technologies, but also include socio-economic topics and further modules on business skills that are invaluable in preparing students for their careers in industry. The programme covers the following topics out of which the individual students will select their area of specialisation: - electrochemistry, modelling, catalysis; - materials and components for low temperature fuel cells (PEFC, 80 and 120 -130 degC), and for high temperature fuel cells (SOFC) operating at 500 to 800 degC; - design, components, optimisation and control for low and high temperature fuel cell systems; including direct use of hydrocarbons in fuel cells, fuel processing and handling of fuel impurities; integration of hydrogen systems including hybrid fuel-cell-battery and gas turbine systems; optimisation, control design and modelling; integration of renewable energies into energy systems using hydrogen as a stabilising vector; - hydrogen production from fossil fuels and carbon-neutral feedstock, biological processes, and by photochemistry; hydrogen storage, and purification; development of low and high temperature electrolysers; - analysis of degradation phenomena at various scales (nano-scale in functional layers up to systems level), including the development of accelerated testing procedures; - socio-economic and cross-cutting issues: public health, public acceptance, economics, market introduction; system studies on the benefits of FCH technologies to national and international energy supply. The training programme can build on the vast investments made by the participating universities in the past and facilitated by EPSRC, EU, industry and private funds. The laboratory infrastructure is up to date and fully enables the work of the student cohort. Industry funding is used to complement the EPSRC funding and add studentships on top of the envisaged 52 placements. The Centre will emphasise the importance of networking and exchange of information across the scientific and engineering field and thus interacts strongly with the EPSRC-SUPERGEN Hub in Fuel Cells and Hydrogen, thus integrating the other UK universities active in this research area, and also encourage exchanges with other European and international training initiatives. The modules will be accessible to professionals from the interacting industry in order to foster exchange of students with their peers in industry.

Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.

We will train a cohort of students at the interface between the physical and computer sciences to drive the critically needed implementation of digital and automated methods in chemistry and materials. Through such training, each student will develop a common language across the areas of automation, AI, synthesis, characterization and modelling, preparing them to become both leader and team player in this evolving and multifaceted research landscape. The lack of skilled individuals is one of the main obstacles to unlocking the potential of digital materials research. This is demonstrated by the enthusiastic response toward this proposal from our industrial partners, who span sectors and sizes: already 35 are involved and we have already received cash support corresponding to over 27 full studentships. This proposal will deliver the EPRSC strategic priority "Physical and Mathematical Sciences Powerhouse" by training in "discovery research in areas of potential high reward, connecting with industry and other partners to accelerate translation in areas such as catalysis, digital chemistry and materials discovery." The CDT training programme is based on a unique physical and intellectual infrastructure at the University of Liverpool. The Materials Innovation Factory (MIF) was established to deliver the vision of digital materials research in partnership with industry: it now co-locates over 100 industrial scientists from more than 15 companies with over 200 academic researchers. Since 2017, academics and industrial researchers from physical sciences, engineering and computer sciences have co-developed the intellectual environment, infrastructure and expertise to train scientists across these areas. To date, more than 40 PhD projects have been co-designed with and sponsored by our core industrial partners in the areas of organic, inorganic, hybrid, composite and formulated materials. Through this process, we have developed bespoke training in data science, AI, robotics, leadership, and computational methods. Now, this activity must be grown scalably and sustainably to match the rapidly increasing demand from our core partners and beyond. This CDT proposal, developed from our previous experience, allows us to significantly extend into new sectors and to a much larger number of partners, including late adopters of digital technologies. In particular, we can now reach SMEs, which currently have limited options to explore digitalization pathways without substantial initial investment. A distinctive and exciting training environment will be built exploiting the diverse background of the students. Peer learning and group activities within a cross-disciplinary team will accelerate the development of a common language. The ability to use a combination of skills from different individuals with distinct domain expertise to solve complex problems will build the teams capable of driving the necessary change in industry and academia. The professional training will reflect the diversity of career opportunities available to this cohort in industry, academia and non-commercial research organizations. Each component will be bespoke for scientists in the domain of materials research (Entrepreneurship, Chemical Supply Chain, Science Policy, Regulatory Framework). External partners of training will bring different and novel perspectives (corporate, SMEs, start-ups, international academics but also charities, local authorities, consultancy firms). Cohort activities span the entire duration of the training, without formal division between "training" and "research" periods, exploiting the physical infrastructure of MIF and its open access area to foster a strong and vital sense of community. We will embed EDI principles in all aspects of the CDT (e.g. recruitment, student well-being, composition of management, supervisory and advisory teams) to make it a pervasive component of the student experience and professional training.

The selective laser melting process is a promising large-scale additive manufacturing (or 3D printing) technique that allows for rapid production of prototypes, and lately for weight-sensitive/multi-functional parts at small volumes, with almost arbitrary complexity. The process builds the final parts layer-upon-layer by going through three main stages during each cycle: (1) deposition of a layer of fine powder (with a typical grain size of approximately 0.03 mm) on a fabrication surface to form a thin bed of powder, which is only marginally thicker than the average grain size; (2) a laser beam then melts the powder bed at specific locations, based on a 3D computer model of the final product; (3) the powder grains then fuse at those locations after cooling and solidifying to produce a layer of the final product. In general, the selective laser melting process and additive manufacturing provide several advantages compared to conventional manufacturing techniques, such as greater design freedom, mass customisation and personalisation of products, production of complex geometries to improve performance and reduce labour costs, decreased wastage of precious materials, and new business models and supply chains. However, several challenges also exist. For example, a lack of understanding of the impact of powder grain shape on the underlying physical processes has forced the industry to require the majority of individual powder grains to be spherical. Such a stringent requirement increases the cost of powder (raw material), which consequently increases the production cost and hinders the development of new processes and the introduction of new materials. To address this issue, high-quality research software for process simulation is required to complement experiments and to enable new scientific discoveries and innovations. The present research programme addresses this technological need by providing a novel computational package capable of modelling various complex physical phenomena underlying the selective laser melting process. To achieve this, high-performance computing will be used to track the motion of individual grains in the system, their interaction with a laser beam, and their phase changes. This computational package will then be used to uncover the complex impact of powder grain shapes on the absorption and scattering of a laser beam within the bed and the following rapid melting process. Furthermore, it is hypothesised that elongated or satellite-spherical particles with small inclusions on their surfaces (grain shapes which are commonly present in powders and are generally considered undesirable) can, in fact, improve the process if their number densities are carefully selected. This hypothesis will be tested here for the first time, which can greatly reduce the cost of raw materials for selective laser melting, which results in wider adoption of this enabling technology.