Proposal for a Tier 2 Centre - HPC Midlands Plus
Lead Research Organisation:
Loughborough University
Department Name: Materials
Abstract
High performance computing (HPC) technology is used to provide solutions for challenging problems, which require advanced computer power. It can perform simulations orders of magnitudes quicker than an individual Personal Computer, resulting in a reduction in the time taken from months to days or even minutes. There is an associated capability to be able to generate, move about, and analyse very large quantities of data exceptionally quickly.
High performance computing technology now pervades our everyday lives, for example from financial transactions, the design of aircraft engines, through to animated film production. In the Engineering and Physical Sciences across the consortium, HPC has to date been specifically used to address global challenges including Energy, Manufacturing, Sustainability, Healthcare and Transport. Moving forwards we are looking at how we can develop HPC to have an impact in emergent areas, such as Quantum Technologies.
This proposal will build on partnerships in the Midlands and with Queen Mary for the delivery of HPC through the formation of the HPC Midlands Plus Centre to researchers in Higher Education Institutes in the Midlands, and beyond, to support excellent scientific and engineering research. It will also grow its significant portfolio of industrially relevant research and enable industrial partners to access its world-class facilities to benefit the UK economy. Underpinning this will be a commitment from the Universities to support the development of software that can make the optimal use of the system.
High performance computing technology now pervades our everyday lives, for example from financial transactions, the design of aircraft engines, through to animated film production. In the Engineering and Physical Sciences across the consortium, HPC has to date been specifically used to address global challenges including Energy, Manufacturing, Sustainability, Healthcare and Transport. Moving forwards we are looking at how we can develop HPC to have an impact in emergent areas, such as Quantum Technologies.
This proposal will build on partnerships in the Midlands and with Queen Mary for the delivery of HPC through the formation of the HPC Midlands Plus Centre to researchers in Higher Education Institutes in the Midlands, and beyond, to support excellent scientific and engineering research. It will also grow its significant portfolio of industrially relevant research and enable industrial partners to access its world-class facilities to benefit the UK economy. Underpinning this will be a commitment from the Universities to support the development of software that can make the optimal use of the system.
Planned Impact
The EPSRC Tier 2 Centre for HPC hosted by Loughborough with Aston, Birmingham, Leicester, Queen Mary, Nottingham and Warwick Universities as partners will not only provide a crucial facility but will also form a Centre for training and developing a critical mass of highly trained people with advanced scientific computational skills. It will help the UK to realise its vision for a tiered HPC landscape, with a substantial investment in people to develop the software required to efficiently utilise the hardware. Thus, it will also develop the concept of software as supported infrastructure.
The main users and beneficiaries of this Centre outside of the academic community will be industrial collaborators, although in the wider sense the UK population will benefit through developments facilitated to enhance quality of life, health and well-being. The UK economy will benefit through enhancements to the research capability, efficiency, knowledge and skills of businesses, attracting R&D investments from global business, leading specifically to wealth creation and economic prosperity. It is anticipated that access to HPC will also lead to commercialisation and the creation of new processes, products (including software) and services.
The main users and beneficiaries of this Centre outside of the academic community will be industrial collaborators, although in the wider sense the UK population will benefit through developments facilitated to enhance quality of life, health and well-being. The UK economy will benefit through enhancements to the research capability, efficiency, knowledge and skills of businesses, attracting R&D investments from global business, leading specifically to wealth creation and economic prosperity. It is anticipated that access to HPC will also lead to commercialisation and the creation of new processes, products (including software) and services.
Organisations
Publications
Maximova E
(2021)
Protein-ligand dissociation rate constant from all-atom simulation
Maximova E
(2021)
Protein-Ligand Dissociation Rate Constant from All-Atom Simulation.
in The journal of physical chemistry letters
Mayo M
(2018)
Correction to Structure Prediction of Li-Sn and Li-Sb Intermetallics for Lithium-Ion Batteries Anodes
in Chemistry of Materials
McHugh J
(2023)
Stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite
in Applied Surface Science
McHugh J
(2022)
Prismatic edge dislocations in graphite
in Carbon
McHugh J
(2020)
Ab-initio calculations of fission product diffusion on graphene
in Journal of Nuclear Materials
McHugh J
(2021)
Ripplocations in layered materials: Sublinear scaling and basal climb
in Physical Review B
McHugh JG
(2022)
Dataset for stacking-mediated diffusion of ruthenium nanoclusters in bilayer graphene and graphite.
in Data in brief
McSloy A
(2018)
Mechanism of Carbon Dioxide and Water Incorporation in Ba 2 TiO 4 : A Joint Computational and Experimental Study
in The Journal of Physical Chemistry C
Mescola A
(2021)
Graphene Confers Ultralow Friction on Nanogear Cogs.
in Small (Weinheim an der Bergstrasse, Germany)
Miles C
(2024)
Unravelling the interactions between small molecules and liposomal bilayers via molecular dynamics and thermodynamic modelling
in International Journal of Pharmaceutics
Miles CM
(2022)
Lipid bilayers as potential ice nucleating agents.
in Physical chemistry chemical physics : PCCP
Miners S
(2019)
Steric and Electronic Control of 1,3-Dipolar Cycloaddition Reactions in Carbon Nanotube Nanoreactors
in The Journal of Physical Chemistry C
Moratilla-Vega M
(2020)
Jet noise analysis using an efficient LES/high-Order acoustic coupling method
in Computers & Fluids
Moratilla-Vega M
(2023)
Installed Jet Noise Analysis Using a Coupled LES/APE High-Order Method
in Flow, Turbulence and Combustion
Moratilla-Vega M
(2022)
An open-source coupled method for aeroacoustics modelling
in Computer Physics Communications
Moratilla-Vega M.A.
(2019)
Inflow turbulence impact on sound sources of subsonic turbulent jets
in 11th International Symposium on Turbulence and Shear Flow Phenomena, TSFP 2019
Moseng MA
(2021)
Cryo-EM Structures of CusA Reveal a Mechanism of Metal-Ion Export.
in mBio
Mould M
(2020)
Endpoint of the up-down instability in precessing binary black holes
in Physical Review D
Mouratidis P
(2023)
Modelling of Partial Basal Dislocation Dipoles in Bilayer Graphene and Graphite
Mouratidis P
(2024)
Modelling of partial basal dislocation dipoles in bilayer graphene and graphite
in Carbon
Mousley P
(2022)
Direct Experimental Evidence for Substrate Adatom Incorporation into a Molecular Overlayer
in The Journal of Physical Chemistry C
Neale A
(2021)
Design Parameters for Ionic Liquid-Molecular Solvent Blend Electrolytes to Enable Stable Li Metal Cycling Within Li-O 2 Batteries
in Advanced Functional Materials
Nicoli A
(2022)
Computational modelling of turbulent Taylor-Couette flow for bearing chamber applications: A comparison of unsteady Reynolds-averaged Navier-Stokes models
in Proceedings of the Institution of Mechanical Engineers, Part A: Journal of Power and Energy
Nicoli A
(2021)
Simulation of a Simplified Aeroengine Bearing Chamber Using a Fully Coupled Two-Way Eulerian Thin Film/Discrete Phase Approach Part II: Droplet Behavior in the Chamber
in Journal of Engineering for Gas Turbines and Power
Nicoli A
(2021)
Simulation of a Simplified Aeroengine Bearing Chamber Using a Fully Coupled Two-Way Eulerian Thin Film/Discrete Phase Approach Part I: Film Behavior Near the Bearing
in Journal of Engineering for Gas Turbines and Power
Olsson E
(2019)
Adsorption and migration of alkali metals (Li, Na, and K) on pristine and defective graphene surfaces.
in Nanoscale
Olsson E
(2021)
Defects in Hard Carbon: Where Are They Located and How Does the Location Affect Alkaline Metal Storage?
in Small (Weinheim an der Bergstrasse, Germany)
Olsson E
(2020)
Elucidating the Effect of Planar Graphitic Layers and Cylindrical Pores on the Storage and Diffusion of Li, Na, and K in Carbon Materials
in Advanced Functional Materials
Oluwole AO
(2022)
Peptidoglycan biosynthesis is driven by lipid transfer along enzyme-substrate affinity gradients.
in Nature communications
Osiecki JR
(2022)
Periodic corner holes on the Si(111)-7×7 surface can trap silver atoms.
in Nature communications
Patel D
(2022)
On the wake of an isolated rotating wheel: An experimental and numerical investigation
in Journal of Wind Engineering and Industrial Aerodynamics
Patel D
(2020)
The Effect of Cornering on the Aerodynamics of a Multi-Element Wing in Ground Effect
in Fluids
Pipatpolkai T
(2020)
Evaluating inositol phospholipid interactions with inward rectifier potassium channels and characterising their role in disease.
in Communications chemistry
Prentice J
(2020)
The ONETEP linear-scaling density functional theory program.
Prentice JCA
(2020)
The ONETEP linear-scaling density functional theory program.
in The Journal of chemical physics
Radhakrishnan A
(2022)
Interrogation of the Pathogen Box reveals small molecule ligands against the mycobacterial trehalose transporter LpqY-SugABC.
in RSC medicinal chemistry
Rao A
(2020)
Leveraging Hierarchical Self-Assembly Pathways for Realizing Colloidal Photonic Crystals
in ACS Nano
Read DJ
(2020)
PolySTRAND Model of Flow-Induced Nucleation in Polymers.
in Physical review letters
Reali L
(2020)
Mapping the asymptotic inspiral of precessing binary black holes to their merger remnants
in Classical and Quantum Gravity
| Description | In the first year HPC Midlands Plus has led to 45 journal publications in fields from CFD for the design of gas turbines and cars through computational biology and materials science to models in plasma physics. This demonstrates the wide range of application areas that the centre is supporting. The quality of the work is evidence by publications in journals including Nature, JFM and ACS Nano. The centre leads on the development on a number of community codes and work within the centre has directly led to code speed improvements in at least five of these as well as contributions to two others. |
| Exploitation Route | The high quality academic publications have disseminated many of the findings widely in the scientific arena, as have presentations given by researchers using the facility. The work on developing the codes will also directly impact other researchers across many areas allowing them to achieve more challenging calculations. We have excellent industrial outreach through for example the 3 Rolls Royce UTCs, the strong project links with JLR and many other industries. Thus through these and the support of a number of APC and Innovate UK projects industrial impact is being achieved. |
| Sectors | Aerospace Defence and Marine Energy Environment Healthcare Manufacturing including Industrial Biotechology Pharmaceuticals and Medical Biotechnology Transport |
| Description | A considerable amount of HPC Midlands Plus compute time is directed to industrially linked research. Projects supported by the system includes research at three Rolls Royce UTCs, work with Jaguar Land Rover as well as the MoD and Culham. One of the case studies below highlights work as part of an FP7 framework project involving both Rolls Royce and Airbus. Examples of the type of project that we are supporting is highlighted by the work taking place in the Rolls Royce UTC at Nottingham. Where HPC Midlands Plus has been used to perform high fidelity simulations of aero engine cavity and labyrinth seal flows. Such flows are particularly challenging for standard modelling approaches. State of the art turbulence eddy resolving approaches have been investigated. Coupled FEA-CFD complex geometry simulations of power plant components have been performed dramatically improving FEA capability. Complete components are now able to be modelled through HPC Midlands Plus. Modelling of thermal spray coatings using Suspension High Velocity Oxy Fuel (S-HVOF) is also being modelled using HPC Midlands Plus. The work is looking at four commercially available nozzle geometries and to investigate the influence the nozzle geometry has on the gas flow and the evaporation rate. With Rolls-Royce, HPC Midlands Plus is being used to develop reliable and efficient computational fluid dynamics models to enhance the existing understanding of thin-film hydrodynamic inside the bearing chambers. This includes a new wetting and drying model to model the very complex two-phase flow features. |
| First Year Of Impact | 2018 |
| Sector | Aerospace, Defence and Marine,Energy,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Societal Economic |
| Description | Design and high throughput microwave synthesis of Li-ion battery materials |
| Amount | £366,507 (GBP) |
| Funding ID | EP/N001982/2 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 09/2018 |
| End | 03/2021 |
| Description | EPSRC Centre for Doctoral Training in Gas Turbine Aerodynamics |
| Amount | £5,245,733 (GBP) |
| Funding ID | EP/L015943/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 03/2014 |
| End | 09/2022 |
| Description | Modelling radiation resistant low activation High Entropy Alloys |
| Amount | £337,694 (GBP) |
| Funding ID | EP/S032819/1 |
| Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 12/2019 |
| End | 05/2023 |
| Title | Development of the EPOCH code to Tier 2 scale |
| Description | Software tool for Plasma modelling |
| Type Of Material | Improvements to research infrastructure |
| Year Produced | 2018 |
| Provided To Others? | Yes |
| Impact | The modelling code now scales to larger core counts and impacts on one of the CCP |
| Title | Data |
| Description | Data related to figures for publication |
| Type Of Material | Database/Collection of data |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| URL | https://figshare.com/articles/dataset/Data/14212595 |
| Description | GPU Programming in Python |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | About 50 PhD students and PDRAs attended a two day workshop |
| Year(s) Of Engagement Activity | 2018 |
| Description | Intel AVX programming |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | Intel AVX course mainly for PhD students and research software engineers |
| Year(s) Of Engagement Activity | 2018 |
| Description | Introduction to MPI course |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Postgraduate students |
| Results and Impact | We ran Introduction to MPI courses at Loughborough, Nottingham and Warwick in collaboration with EPCC to teach new skills to PGR students. |
| Year(s) Of Engagement Activity | 2018 |
| Description | Managing software with GitHub |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Postgraduate students |
| Results and Impact | Course on using GitHub |
| Year(s) Of Engagement Activity | 2018 |
| Description | RSE workshop |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Other audiences |
| Results and Impact | Meeting of the research software engineers associated with the centre to enable networking and dissemination of best practice. |
| Year(s) Of Engagement Activity | 2017 |
| Description | Scientific Python |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | Regional |
| Primary Audience | Postgraduate students |
| Results and Impact | 35 mainly PhD students and PDRAs attended a two day training event |
| Year(s) Of Engagement Activity | 2018 |