Materials Chemistry HEC Consortium (MCC)

Supercomputers (HPC) provides exciting opportunities for simulation-led design of materials and processes. Our project builds on the expertise in the UK Materials Chemistry Consortium, to exploit world-leading supercomputers with a programme of research into the behaviour of the materials used in applications and devices including thin-film solar cells, high-capacity batteries, flexible electronic displays, hosts for toxic waste products, biomaterials with medical applications, and cheaper and more efficient production of green fuels and of bulk and fine chemicals from detergents to medicines, thus transforming society and people's lives.

The project comprises application-driven and cross-cutting themes focused on fundamental challenges in contemporary materials chemistry and physics and advanced methodology. It brings together the UK's materials academic community, currently representing 38 universities. Close interaction will promote rapid progress, novel solutions, and best practice resulting in both applied and fundamental developments. Our work will be guided by an advisory panel of leading international academics and industrial experts and collaborators. Our goal is to maintain a vigorous scientific endeavour within the current membership and in doing so attract likeminded professionals and non-traditional HPC users.

Tuning properties of materials forms the backbone of research in Energy Conversion, Storage and Transport, a key application theme for the UK's economy and net-zero targets. We will aim to improve the performance of materials used in both batteries and fuel cells, as well as novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets relate strongly to the circular economy and include CO2 activation and utilisation, green ammonia production, biomass conversion and enhancement of efficiency in industrial processes and more effective reduction in air pollution. We will develop environment protecting materials to contain toxic and/or radioactive waste, capture greenhouse gases for long-term storage, remove toxins and pollutants from the biosphere to improve wildlife and human health, and control transmission of solar energy through windows. Work on Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting, with a focus on synthetic bone replacement materials. Materials Discovery will support screening materials using global-optimisation-based approaches to develop tailored chemical dopants, improving the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule.

Crosscutting themes will focus on basic issues in the physics and chemistry of matter that underlie the application themes. They will address: challenges in predicting the morphology, atomic structure and stability of different phases; defects and their role in material growth, corrosion and dissolution in Bulk, Surfaces and Interfaces, and at Nano- and meso-scales. Our simulations will investigate materials far from equilibrium, as well as quantum and nano-materials with links to topological spintronics. Software developments will include utilising machine learnt potentials, significantly increasing the time- and length-scales of simulations (compared to electronic structure-based calculations) without compromising their accuracy and predictive power. We will continue to develop new functionalities and optimise performance of internationally leading materials software and link to research exploiting quantum computers.

We will continue training postgraduate students and researchers in the use of HPC resources and application of scientific software to materials problems. As experts, we will continue to perform the crucial knowledge transfer providing expertise to the UK society from the school level up to the Government funding agencies.