The goal of this project is to develop a reliable, theoretical, and computational framework for transport and reactions in complex heterogeneous multiphase systems based on mathematical, physical, and thermodynamic principles. The project consists of two main themes with cross-linking throughout: 1. Modelling and analysis of novel, effective macroscopic transport formulations for catalysts in fuel cells that allow for reliable, efficient, and low dimensional computational schemes in contrast to models fully resolving the microscale. 2. Developing a novel computational multiscale framework for transport and reactions in complex heterogeneous multiphase systems. The project applies rigorous, mathematical and physical modelling with state-of-the-art methodologies such as variational, physical, and thermodynamic analysis based on calculus of variations, gradient flows, statistical mechanics and thermodynamics as well as novel computational approaches allowing for the reliable and efficient discretisation of complex heterogeneous multiphase systems. The ultimate aim is the systematic and predictive theoretical and computational analysis as well as the optimization of complex heterogeneous multiphase systems with the goal of reducing material costs and of increasing longevity by a novel and general computational multiscale framework. As a consequence, the results from the proposed work shall guide experiments for gaining fundamental understanding of the underlying chemical, physical, and thermodynamic processes but shall ultimately recommend new design rules, materials, geometries, processes and operation strategies, as well as novel measurement techniques. Finally, this project builds the fundamental basis for the subsequent theoretical and computational investigation of random complex heterogeneous multiphase systems which naturally occur in many applications.

In general, batteries offer high energy density but low power density, with the disadvantage of running the risk of thermal runaway and fast ageing at high rates of operation. Supercapacitors, on the other hand, offer high power densities and theoretically millions of charge-discharge cycles but can store lower energy density than the batteries. The specifications of many HEV and EV power/energy storage systems and energy storage associated with the grid and renewables would be best satisfied by a battery-supercapacitor system. The supercapacitor would also prolong the battery lifetime and lower the risk of thermal runaway in batteries, as the supercapacitor would undertake the high current part of operation. However, the system of battery-supercapacitor connected in parallel suffers from the problem that while the voltage of the battery could remain constant for a long time of discharge, the voltage of supercapacitor falls linearly. This means that a DC/DC converter is needed which adds to weight, space, cost, complexity and lowers the efficiency. The HiPoBat project proposes a novel battery hybridised with high power electrode material at micro- and nano-level, with self-regulated voltage to a high and wide plateau, improved safety and prolonged lifetime. Innovative materials will be designed and manufactured in this project so that intelligent synergetic effects of high power and high energy material features raise both power and energy density above the sum of the individual components. HiPoBat cells will be fabricated and tested and will be subjected to many iterations of fine-tuning of material design and manufacture, also with the help of modelling and simulations. Finally, the technology will be scaled up to a large prismatic cell. HiPoBat meets the ISCF objectives as follows: OBJECTIVE 1: increased UK businesses' investment in R&D and improved R&D capability and capacity. IAG members have invested R&D funds in the project areas and will participate in cross-fertilisation of R&D ideas. Business staff secondment at UniS and training of PDRAs, PhD, MSc and UG project students in HiPoBat will contribute to a future business workforce trained in key areas of energy storage for EVs, HEVs and the grid. OBJECTIVE 2: increased multi- and interdisciplinary research around the challenge areas. HiPoBat covers all scales from chemical groups, to micro-features of electrode coatings and cells to the macro-scale of cell and energy storage system. With the Chemistry and Materials/Chemical and Mechanical Engineering background of the Investigators, respectively, and multi-disciplinary backgrounds of the IAG and SUPERGEN Hub, HiPoBat fulfils the multi- and inter-disciplinary objective: it marries equivalent electric circuit, material, cell and energy storage system design with material synthesis and processing, cell fabrication and testing. OBJECTIVE 3: increased business-academic engagement on innovation activities relating to the challenge areas. Such activities include staff exchanges and business staff secondment at UniS, collaboration in innovation activities, participation of business members at HiPoBat project meetings, SUPERGEN meetings and other Open Dissemination seminars, and business involvement in exploitation activities of the HiPoBat outcomes via participation in patent activity, cell scale up and future projects to advance the TRL level of HiPoBat. OBJECTIVE 4: increased collaboration between younger, smaller companies and larger, more established companies up the value chain. To be realised by the IAG composition and the interdisciplinary nature of HiPoBat. OBJECTIVE 5: increased overseas investment in R&D in the UK. HiPoBat is a follow on of the EC- funded project AUTOSUPERCAP and with our EC and international industrial and academic links, it is envisaged that it will lead to more EC- and internationally-funded projects including UK IAG members, with opportunities of overseas investment in UK business.

High-performance batteries had disruptive impact in the electronics sector, are pivotal in electrifying transport, and will play a crucial role in grid-scale storage solutions. In particular, Li-Ion and Na-Ion batteries are set to facilitate greater and more efficient use of renewable energy. Application demand for highest possible energy density and power, however, necessitates volatile chemistries and careful consideration of safety aspects as a number of high-profile battery accidents have made strikingly clear in recent years. The most catastrophic failure of Li-ion battery systems is a cascading thermal runaway. Thermal runaway can occur due to thermal, electrical, or mechanical abuse. It can result in the venting of toxic and highly flammable gases and the release of significant heat, potentially leading to explosions and severe damage to the battery, surrounding equipment and/or people. This project will provide materials technologies to physically safeguard Li-Ion and Na-Ion batteries against thermal runaway and thermally accelerated degradation, superseding existing external safety measures. Rather than changing the active material on the positive side, we will replace conductivity additives, an otherwise passive component of the electrodes, with smart materials. Electrical resistivity of the smart additives will increase by orders of magnitude at or above temperatures where it would otherwise be unsafe to operate the battery. As a consequence, uncontrolled electrochemical reactions, the initial heat source in a thermal runaway event, will cease, making electrochemically initiated thermal runaway impossible. The approach has several advantages: (1) it provides a drop-in solution, applicable to all active material chemistries in Li-Ion and Na-Ion batteries; (2) it is transferable to other battery technologies (e.g, Al-Ion); (3) it safeguards against a full range of abuse scenarios triggering thermal runaway; and (4) the protection mechanisms will be reversible with lifetime benefits of batteries under real-world situations. Smart additives will be developed utilising rational materials design driven by close integration between simulations at the atomistic and micro-scale with a comprehensive synthesis and characterisation program including a full array of in operando advanced electrochemical/spectroscopic techniques and x-ray tomography, complemented by state-of-the-art ex situ materials characterisation. Relevant abuse protocols will be developed and utilised to test batteries comprising electrodes with the smart additives at the cell and pack level. Further, we will exploit secondary characteristics of the smart additives to realise and demonstrate high-fidelity, non-invasive diagnostics and battery management to add an active safety layer for superior longevity. Alignment with ISCF objectives: Bringing together a complete value chain including SMIs (REAPsystems, Denchi), tier 1+2 suppliers (Johnson Matthey, Faradion, Yuasa), and larger OEMs (QinetiQ, Lloyd's, Dstl) with leading academics from engineering and chemistry (objectives 3+4), this project will innovate to deliver safer battery technologies and associated IP for automotive and other applications, increasing the UKs attractiveness for inward investment (objective 5) from global automotive OEMs and suppliers. Leveraged with over £150k support from industry, the program will increase the UKs R&D capacity/capability in battery research and deliver a world-leading, multi-disciplinary research program (objective 1) that is perfectly aligned with the 'Faraday Challenge' objectives, a UK flagship investment to develop and manufacture batteries for the electrification of vehicles (objective 2).

Energy systems are vitally important to the future of UK industry and society. However, the energy trilemma presents many complex interconnected challenges. Current integrated energy systems modelling and simulation techniques suffer from a series of shortcomings that undermine their ability to develop and inform improved policy and planning decisions, therefore preventing the UK realising huge potential benefits. The current approach is characterised by high level static models which produce answers or predictions that are highly subject to a set of critical simplifying assumptions and therefore cannot be relied upon with a high degree of confidence. They are unable to provide sufficiently accurate or detailed, integrated representations of the physics, engineering, social, spatial temporal or stochastic aspects of real energy systems. They also struggle to generate robust long term plans in the face of uncertainties in commercial and technological developments and the effects of climate change, behavioural dynamics and technological interdependencies. The aim of the Centre for Energy Systems Integration (CESI) is to address this weakness and reduce the risks associated with securing and delivering a fully integrated future energy system for the UK. This will be achieved through the development of a radically different, holistic modelling, simulation and optimisation methodology which makes use of existing high level tools from academic, industry and government networks and couples them with detailed models validated using full scale multi vector demonstration systems. CESI will carry out uncertainty quantification to identify the robust messages which the models are providing about the real world, and to identify where effort on improving models should be focused in order to maximise learning about the real world. This approach, and the associated models and data, will be made available to the energy community and will provide a rigorous underpinning for current integrated energy systems research, so that future energy system planning and policy formulation can be carried out with a greater degree of confidence than is currently possible. CESI is a unique partnership of five research intensive universities and underpinning strategic partner Siemens (contribution value of £7.1m to the centre) The Universities of Newcastle, Durham, Edinburgh, Heriot-Watt and Sussex have a combined RCUK energy portfolio worth over £100m. The centre will have a physical base as Newcastle University which will release space for the centre in the new £60m Urban Sciences Building. This building will contain world-class facilities from which to lead international research into digitally enabled urban sustainability and will also be physically connected to a full scale instrumented multi vector energy system. The building will feature an Urban Observatory, which will collect a diverse set of data from across the city, and a 3D Decision Theatre which will enable real-time data to be analysed, explored and the enable the testing of hypotheses. The main aim of CESI's work is to develop a modular 'plug-n-play' environment in which components of the energy system can be co-simulated and optimised in detail. With no technology considered in isolation, considering sectors as an interlinked whole, the interactions and rebound effects across technologies and users can be examined. The methodology proposed is a system architect concept underpinned by a twin track approach of detailed multi-vector, integrated simulation and optimisation at various scales incorporating uncertainty, coupled with large scale demonstration and experimental facilities in order to test, validate and evaluate solutions and scenarios. A System Architect takes a fully integrated, balanced, long term, transparent approach to energy system planning unfettered by silos and short term thinking.