The Materials and Molecular Modelling Hub

Lead Research Organisation: University College London
Department Name: Physics and Astronomy

Abstract

This proposal brings together a consortium of 12 university partners for an ambitious second phase of the Tier-2 Hub for materials and molecular modelling (MMM).

Materials are at the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment. It is materials that place practical limits on efficiency, reliability and cost.

MMM is an inherently interdisciplinary 'field' for physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading.

The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. In its second phase the Hub will support and enable the MMM community by providing a dedicated service that addresses an acute need for capacity. Support for the MMM Hub in its second phase will ensure effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER/ARCHER2 Tier-1 service, optimising the value and impact delivered by ARCHER/ARCHER2 by enabling a greater concentration of capability jobs.

The Hub will employ operational and organisational models that have proved highly successful in its first phase of operation to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. It will be operated by the UCL Research Computing Group; a group that has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium.

Strategies for working with ARCHER/ARCHER2, the relevant high-end computing (HEC) consortia, other possible Tier-2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, the Faraday Institute, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research.

We will build on the track record of the MMM Hub and the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.

Planned Impact

The UK has traditionally been a world leader in materials and molecular modelling (MMM) and Advanced Materials. The MMM Hub was established in 2017 centred around the provision of the Tier-2 HPC machine called Thomas. In the last few years, the Hub has provided leadership in the field of MMM underpinning world-class science and working closely with other Tier-1 and Tier-2 facilities in the UK. This proposal builds upon the success of the MMM Hub consortium.

In its second stage, the Hub will continue leading the MMM community, strengthening established links and creating new opportunities of collaborations between the academic community and the industry. The Hub will support scientific projects across the EPRSC priority areas covering topics such as materials for energy, continuum mechanics and fluid dynamics, biophysics and soft matter physics chemical biology and biological chemistry, synergy with experiments and software engineering. Scientific progress in these areas will aid the development of more efficient and cost-effective novel materials and faster and more accurate computer codes for materials modelling. The new HPC architecture addresses the requirements for MMM jobs and will significantly speed up simulations enhancing the quality of the predictions. In the longer term, this will have a positive impact on the wider economy.

The Hub will engage with the broad MMM community to develop a training program tailored to the community's needs. The organisation of joint workshops with industry and policy groups will enable to address issues beyond academia and facilitate knowledge exchange. We will also provide dissemination opportunities via a dedicated website showcasing recent findings, conferences and social media. Key discoveries from the Hub's research will be disseminated via peer-reviewed publications, conference presentations and highlighted in the Hub's website. Outreach activities targeting the general public will increase public awareness and interest in this strategically important field.

All these actions will enhance the UK's academic capability in MMM and have tangible benefits for the academic community, industry, and society maximising our impact.

Publications

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