The consortium aims to advance and lead in mesoscale science and engineering that are crucial to solving emerging societal challenges such as the net zero energy system, high-end manufacturing, healthcare and digital economy. This will be achieved by developing and exploiting cutting-edge mesoscopic modelling and simulation techniques with the aid of HEC (ARCHER2) and tier-2 GPU (Bede) systems. The UKCOMES community of academics, researchers, collaborators and end-users, already the largest and best in the world, will be consolidated and expanded to benefit the wider community and generate greater impact. Community codes as well as in-house codes will be further developed, disseminated and applied, using the best practices. The consortium, in working with CoSeC, will provide a stimulating, collaborative and interdisciplinary environment to train people in optimised use of current HEC and in preparation for the forthcoming exascale platforms, in order to conduct world-leading research and application.
Mesoscales refer to those in between atomistic and macroscales. Such scales exist in almost all physical, chemical, biological, biomedical, material, pharmaceutical and engineering phenomena and processes. Mesoscales bridge atomistic and macroscales, and thus span many orders of magnitude. To resolve mesoscales is a great computational challenge, which requires ever more powerful HEC platforms. Unsurprisingly, mesoscale modelling and simulation has grown in capability and popularity in tandem with the development of HEC. In particular, the lattice Boltzmann method (LBM) has had a phenomenal growth in recent decades. Other methods under study that share the philosophy and aim of mesoscale modelling and simulation include dissipative particle dynamics (DPD), smoothed particle hydrodynamics (SPH), discrete velocity method (DVM), direct simulation Monte Carlo (DSMC), kinetic Monte Carlo (kMC), and coarse-grained MD (CGMD). Due to the pervasiveness and complexity of mesoscopic problems, the research and end-user communities working in the field are diverse and multidisciplinary. The consortium not only acts as a focal point for the diverse communities but also allows efficient utilisation of HEC resources through coordination and training.
The remit of UKCOMES covers both simulation-methodology-orientated developments and application-driven research using HEC and tier-2 platforms. The work of the consortium will be pursued in the following work packages (WPs): (1) Community Codes Development, Optimisation & Dissemination; (2) Simulation & Optimisation of Net Zero Energy Systems; (3) Mesoscale Simulation & Design in Advanced Manufacturing; (4) Simulation & Application of Multiphase & Interfacial Flows; (5) Hemodynamics Simulation & Application in Healthcare; (6) VVUQ, Machine Learning & Data Analytics; (7) Engagement, Outreach, Dissemination and Impact Delivery.
The Management Committee (MC) of UKCOMES consists of the PI and WP leaders. Strategic inputs are provided by the Scientific Advisory Board (SAB) and Industrial Advisory Board (IAB) as well as CoSeC and EPCC representatives. The MC sets the scientific agenda, reviews progresses, allocates computing resources, advises on software development and releases, organises training of people and plans for impact delivery. A set of transparent criteria will be applied to allocation of computing resources on ARCHER2 and Bede. Best practices will be formulated and disseminated within the consortium regarding how to port, benchmark, optimise and run codes. Throughout the project, the membership of UKCOMES will stay open to anyone who has interest in or can benefit from mesoscale modelling and simulation. The consortium will work with UK HEC consortia, tier-2, CCPs and ExCALIBUR communities to strengthen the UK base in CSE and build software as an important UK infrastructure. The consortium is also committed to international and industrial engagement.
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