Chemistry and Materials Earth Sciences and Environment Engineering and Energy Mathematics and Computer Science All 
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...