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.

Phosphorus, one of the major three nutrients for plants, is required for plant growth, and it serves as an indicator for global environmental sustainability. It is important to understand the variations of phosphate in soils and soil-water systems in order to address a number of global challenges such as food production and regulating fertilizer applications for crops grown in various soil conditions and climate regimes. The goal of this research project is to use the latest graphene-based technology to develop a low-cost sensor capable of real-time monitoring of the phosphorus content in soil. This collaborative project between researchers at the U.S. institutions of Kansas State University and the University of Alabama at Huntsville, and the U.K. institution of the University of Sheffield, will be conducted by an interdisciplinary team with expertise in soil and water science, geology, electrical engineering, and the fundamental chemistry and physics of soil-graphene interactions. Development of such sensors will enable farmers to choose the right amount of fertilizer to apply to the fields. This research project aims to develop an additively-manufactured graphene sensor array and a portable wireless system for continuous in-field monitoring of electrochemical signals. Such a system would be applied to the mapping of soil phosphates in diverse agricultural landscapes in the US Midwest (Kansas) and the UK East Midlands (Derbyshire Dales and Peak District). Structurally and chemically tailored graphene materials will be used to print graphene sensors with quasi-three-dimensional and porous graphene morphologies. The materials will be designed to achieve high electrical conductivity as well as reversible and high electron charge-transfer characteristics when exposed to soil phosphates. A fundamental understanding of phosphate ion binding with various graphene morphologies will be gained using state-of-the-art ultrafast laser spectroscopy and high-end computational modeling. A Bluetooth communication module with an Arduino platform will be constructed and interfaced with the sensor arrays for sensor data acquisition. Controlled environmental testing of spatial and temporal variations of phosphate ions over other interfering ions will be carried out at specific sites in Kansas and at Europe's largest controlled environment P3-facility housed at the University of Sheffield. The fundamental sensing characteristics and drift optimization with temperature, humidity, salinity, and soil pH will be identified and optimized for reliable data collection. Soils ranging from coarse calcareous to loamy montmorillonitic and silicate-rich soils in two countries will be utilized as testbeds to measure the sensing capabilities of the printed arrays. Furthermore, the project will explore the detection of phosphates over other interfering ions in soils, such as nitrates, silicates, and heavy metals, by using chemically-functionalized graphene sensors. This research will help to strengthen the national and economic security of both the U.S. and the U.K. and will strengthen the future workforce by bridging the gaps between science, technology, agriculture, and environmental disciplines through the training of graduate students, undergraduate students, and postdoctoral scientists.

The properties of the boron-rich icosahedral boride semiconductors B12As2 and B4C lie at the extremes in many categories such as high melting temperatures, hardness, and Seebeck coefficients. Consequently, this novel material class is attractive for applications such as high temperature as well as space electronics, neutron detectors, thermoelectronics and betavoltaic cells, the latter ones for the conversion of heat and nuclear energy, respectively, to electrical energy. A collaborative research effort between Kansas State University, SUNY and Bristol University is proposed to advance the synthesis and characterization of these new materials, as detailed insight is necessary to understand the effects of growth parameters on the structure and composition, and their effects on properties. The US side of the work would be supported by NSF, the UK side by EPSRC with corresponding proposals submitted to NSF and EPSRC. At Kansas State University, the materials will be grown as epitaxial films, bulk crystals and heterostructures. At SUNY, detailed structural characterizations will be performed to understand defect and defect generation in this new material system. At the University of Bristol, Raman scattering, optical and thermopower characterization will determine the properties of this new material system. We will be the first to combine the icosahedral borides into heterostructures to realize new properties to create new applications with potential great benefit to, for example, high temperature thermoelectric applications.

Experiments using modern laser technologies and new light sources look at quantum systems undergoing dynamic change to understand molecular function and answer fundamental questions relevant to chemistry, materials and quantum technologies. Typical questions are: How can molecules be engineered for maximum efficiency during energy harvesting, UV protection or photocatalysis? What happens when strong and rapidly changing laser fields act on electrons in atoms and molecules? How fast do qubits lose information due to interactions with the environment? Will an array of interacting qubits in future quantum computers remain stable over long time-scales? Interpreting time-resolved experiments that aim to answer these questions requires Quantum Dynamics (QD) simulations, the theory of quantum motion. QD is on the cusp of being able to make quantitative predictions about large molecular systems, solving the time-dependent Schrödinger equation in a way that will help unravel the complicated signals from state-of-the-art experiments and provide mechanistic details of quantum processes. However, important methodological challenges remain, such as computational expense and accurate prediction of experimental observables, requiring a concerted team-effort. Addressing these will greatly benefit the wider experimental and computational QD communities. In this programme grant we will develop transformative new QD simulation strategies that will uniquely deliver impact and insight for real-world applications across a range of technological and biological domains. The key to our vision is the development, dissemination, and wide adaptation of powerful new universal software for QD simulations, building on our collective work on QD methods exploiting trajectory-guided basis functions. Present capability is, however, held back by the typically fragmented approach to academic software development. This lack of unification makes it difficult to use ideas from one group to improve the methods of another group, and even the simple comparison of QD simulation methods is non-trivial. Here, we will combine a wide range of existing methods into a unified code suitable for use by both computational and experimental researchers to model fundamental photo-excited molecular behaviour and interpret state-of-the-art experiments. Importantly we will develop and implement new mathematical and numerical ideas within this software suite, with the explicit objective of pushing the system-size and time-scale limits beyond what is currently accessible within "standard" QD simulations. Our unified code will lead to powerful and reliable QD methods, simultaneously enabling easy adoption by non-specialists; for the first time, scientists developing and using QD simulations will be able to access, develop and deploy a common software framework, removing many of the inter- and intra-community barriers that exist within the current niche software set-ups across the QD domain. The transformative impact of method development and code integration is powerfully illustrated by electronic structure and classical molecular dynamics packages, used routinely by thousands of researchers around the world and recognised by several Nobel Prizes in the last few decades. Our programme grant aims to deliver a similar step-change by improving accessibility for QD simulations. Success in our programme grant would be the demonstrated increase in adoption of advanced QD simulations across a broad range of end-user communities (e.g. spectroscopy, materials scientists, molecular designers). Furthermore, by supporting a large yet integrated cohort of early-career researchers, this programme grant will provide an enormous acceleration to developments in QD, positioning the UK as a global leader in this domain as we move from the era of classical computation and simulation into the quantum era of the coming decades.

Reducing carbon emissions and securing energy supplies are crucial international goals to which energy demand reduction must make a major contribution. On a national level, demand reduction, deployment of new and renewable energy technologies, and decarbonisation of the energy supply are essential if the UK is to meet its legally binding carbon reduction targets. As a result, this area is an important theme within the EPSRC's strategic plan, but one that suffers from historical underinvestment and a serious shortage of appropriately skilled researchers. Major energy demand reductions are required within the working lifetime of Doctoral Training Centre (DTC) graduates, i.e. by 2050. Students will thus have to be capable of identifying and undertaking research that will have an impact within their 35 year post-doctoral career. The challenges will be exacerbated as our population ages, as climate change advances and as fuel prices rise: successful demand reduction requires both detailed technical knowledge and multi-disciplinary skills. The DTC will therefore span the interfaces between traditional disciplines to develop a training programme that teaches the context and process-bound problems of technology deployment, along with the communication and leadership skills needed to initiate real change within the tight time scale required. It will be jointly operated by University College London (UCL) and Loughborough University (LU); two world-class centres of energy research. Through the cross-faculty Energy Institute at UCL and Sustainability Research School at LU, over 80 academics have been identified who are able and willing to supervise DTC students. These experts span the full range of necessary disciplines from science and engineering to ergonomics and design, psychology and sociology through to economics and politics. The reputation of the universities will enable them to attract the very best students to this research area.The DTC will begin with a 1 year joint MRes programme followed by a 3 year PhD programme including a placement abroad and the opportunity for each DTC student to employ an undergraduate intern to assist them. Students will be trained in communication methods and alternative forms of public engagement. They will thus understand the energy challenges faced by the UK, appreciate the international energy landscape, develop people-management and communication skills, and so acquire the competence to make a tangible impact. An annual colloquium will be the focal point of the DTC year acting as a show-case and major mechanism for connection to the wider stakeholder community.The DTC will be led by internationally eminent academics (Prof Robert Lowe, Director, and Prof Kevin J Lomas, Deputy Director), together they have over 50 years of experience in this sector. They will be supported by a management structure headed by an Advisory Board chaired by Pascal Terrien, Director of the European Centre and Laboratories for Energy Efficiency Research and responsible for the Demand Reduction programme of the UK Energy Technology Institute. This will help secure the international, industrial and UK research linkages of the DTC.Students will receive a stipend that is competitive with other DTCs in the energy arena and, for work in certain areas, further enhancement from industrial sponsors. They will have a personal annual research allowance, an excellent research environment and access to resources. Both Universities are committed to energy research at the highest level, and each has invested over 3.2M in academic appointments, infrastructure development and other support, specifically to the energy demand reduction area. Each university will match the EPSRC funded studentships one-for-one, with funding from other sources. This DTC will therefore train at least 100 students over its 8 year life.