Chemistry and Materials Earth Sciences and Environment Engineering and Energy Fundamental physics Mathematics and Computer Science All 
Hybrid Atomistic-Continuum Simulations of Boiling Across Scales
ARCHER2-eCSE06-01 : Dr Mirco Magnini (University of Nottingham)Subject Area:
Engineering and Energy The next generation of science depends on solving the problem of linking simulations at different scales. In many physical processes, phenomena happening at the molecular scale determine the large-scale dynamics of the system. Boiling represents one such problem, where bubbles nucleating at the nanoscale depart from hot surfaces, owing to fluid dynamics forces originating from millimetre-scale flow structures. Unravelling the multiscale interplay of physical processes in boiling phenomena would enable more robust thermal design principles and optimisation of next-generation heat exchangers, for use in thermal management of components in renewable energy conversion systems, such as cooling of nuclear reactors and battery packs for electric vehicles. This project extended an existing coupling library (www.cpl-library.org) and optimised it for parallel computing, delivering a coupling platform for two popular open-source simulation toolboxes (LAMMPS for Molecular Dynamics and OpenFOAM for continuum-scale Computational Fluids Dynamics). Although this project focused on fluid mechanics multiscale coupling to simulate boiling from bubble nucleation to departure, the software platform enables easy extension to any other physics. Read more...
Developing in-situ analysis capabilities for pre-Exascale simulations with Xcompact3D
ARCHER2-eCSE03-02 : Dr Sylvain Laizet (Imperial College London)Subject Area:
Engineering and Energy Many of the environmental and energy-related issues we face today cannot possibly be tackled without a better understanding of the dynamics of fluids. The design of many engineering and industrial systems as well as the prediction of their impact on the environment greatly relies on the turbulent behaviour of fluid flows being properly quantified. Significant progress has been made recently using high performance computing, and Computational Fluid Dynamics is now a critical complement to experiments and theories. Xcompact3D is a high-order CFD framework designed for simulating turbulent flows on supercomputers, with applications ranging from fundamental turbulence studies to simulating and optimising wind farm designs. As computational power has increased, the rate at which data can be stored has not kept pace with the rate at which it can be generated, leading to the so-called “I/O bottleneck”. To address this in Xcompact3D, this project has implemented a new I/O system using the ADIOS2 library to facilitate user-defined in situ analyses. Read more...
Massively parallel and scalable electromagnetic solver for fast analysis of nonlinear optical processes in large clusters of nanoparticles
ARCHER2-eCSE02-12 : Prof Nicolae C. Panoiu (University College London)Subject Area:
Engineering and Energy OPTIMET-3D is a numerical electromagnetic (EM) solver for analysis of EM wave scattering from clusters of nanoparticles embedded in a homogeneous medium. This project introduced powerful new functionalities to OPTIMET, including the ability to handle some of the most common non-spherical particle morphologies encountered in nanotechnology applications, such as ellipsoids, cylinders and spheroids. Further, the number of particles that OPTIMET can now handle is at least an order of magnitude larger than it was previously, and it can now analyse clusters of nanoparticles many orders of magnitude faster than commercial solvers, which are based on the finite element method. OPTIMET is believed to be the first code adapted specially for the fast and accurate analysis of linear and nonlinear second harmonic (SH) optical phenomena pertaining to systems of very large number of particles. The addition of the new module has substantially expanded the scientific areas which can benefit from OPTIMET, as the SH interactions phenomenon lies at the heart of many applications, including optical sensors, plasmonic nanoantennae, photonic and plasmonic crystals, metamaterials and wavelength converters. Read more...
Optimizing BOUT++ MPI+OpenMP hybrid performance by refactoring compute kernels
ARCHER2-eCSE02-11 : Dr Joseph Parker (United Kingdom Atomic Energy Authority)Subject Area:
Engineering and Energy For 70 years, humans have been pursuing nuclear fusion as a clean, safe and near limitless source of energy production. Major experimental nuclear fusion reactors (“tokamaks”) already exist, and planning for demonstration power plants is now well underway. BOUT++ is a software framework for simulating the plasma inside a tokamak. It is designed to be both performant and easy-to-use, and can run across a range of computers, from laptops to national computing facilities like ARCHER2. However, to run on the world’s largest supercomputers, BOUT++ needs to further exploit parallelism – the ability to solve many interlinked components of a problem concurrently. This eCSE project improved the parallel efficiency of the BOUT++ code. Users can now produce higher-fidelity simulations of tokamaks, thereby increasing our understanding of critical plasma physics processes. Currently tractable simulations can be run in a shorter time, and larger ensembles of simulations can be run. This is crucial for enabling faster parameter scans and performing uncertainty quantification (UQ), a technique that is becoming increasingly important for assessing the robustness of physics results. Read more...
Multi-Resolution Coupling for Exascale Engineering
ARCHER2-eCSE01-28 : Prof Alistair Revell (University of Manchester)Subject Area:
Engineering and Energy Motivation for so-called multi-scale modelling is all around us in the everyday world, where small changes at a very small scale can impact on large, system-level, engineering processes, e.g. the impact of surface degradation on the performance of a heat exchanger, or the clogging up of porous surfaces over time. The ability for computational science to bridge scales from both macro- and microscale physics to mesoscale modelling is likely to benefit a broad range of computational scientists and engineers. This project has provided two fully functional examples of coupling between popular computational macro- and microscale simulation tools (Code_Saturne and LAMMPS respectively) and the mesoscale LUMA Lattice Boltzmann code. The work lays a solid foundation for future multi-scale simulations for industrial engineering applications. Read more...
A Partitioned Fluid-Structure Interaction Framework for Exascale
ARCHER2-eCSE01-22 : Dr Alex S Skillen (University of Manchester)Subject Area:
Engineering and Energy Fluid-structure interaction (FSI) occurs frequently in the field of renewable and low-carbon energy generation. Simulation of FSI problems is highly computationally demanding. This project developed an efficient and highly scalable FSI simulation tool, ParaSiF_CF, which can be used for a wide range of simulation cases, including extremely large problems involving “typical” operating conditions in the fields of offshore wind, marine turbines and nuclear energy, and the simulation of plastic polymer or composite material components that are involved in offshore turbines. Read more...
ParaGEMS: Integrating discrete exterior calculus (DEC) into ParaFEM for geometric analysis of solid mechanics
ARCHER2-eCSE01-12 : Prof Lee Margetts (University of Manchester)Subject Area:
Engineering and Energy This project integrated the geometric and topological functions of the new discrete exterior calculus (DEC) library ParaGEMS into ParaFEM, a well-established open-source finite-element library. A series of five MiniApps was developed and optimised to model elasticity and diffusion on synthetic material micro-structures with existing or emerging heterogeneities and discontinuities. The outputs of the project will support new innovations promised by the recently funded UK Collaborative Computational Project on wave-structure interaction (CCP-WSI+), which brings together cutting-edge research in both fluids and computational solid mechanics to advance research into offshore energy generation. Read more...
High fidelity simulations of moving objects in a turbulent flow using a Cartesian mesh
ARCHER2-eCSE01-06 : Dr Sylvain Laizet (Imperial College London)Subject Area:
Engineering and Energy Developing accurate, efficient and scalable tools to simulate arbitrarily complex moving geometries in turbulent flows remains a considerable challenge in Computational Fluid Dynamics (CFD). Fluid-Structure Interaction (FSI) problems, where one or more complex solid structures interact and modify the behaviour of the surrounding fluid, pose an even greater challenge. FSIs are commonly found in nature and in many engineering fields such as energy (fixed and floating wind turbines, wave energy converters) and biomedical engineering (e.g. heart valves). In this project, new capabilities have been implemented in the high-order finite-difference framework Xcompact3d, and a Computer-Aided Design (CAD) interface has been developed, to facilitate high-fidelity simulations of incompressible turbulent flows. Read more...