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
Anagnostopoulos A
(2021)
Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications
in International Journal of Thermal Sciences
Harper A
(2020)
Ab initio Structure Prediction Methods for Battery Materials A review of recent computational efforts to predict the atomic level structure and bonding in materials for rechargeable batteries
in Johnson Matthey Technology Review
Chutia A
(2022)
Adsorption of Transition Metal Catalysts on Carbon Supports: A Theoretical Perspective : Understanding the interaction between catalyst and catalyst supports
in Johnson Matthey Technology Review
Sloan TJ
(2019)
Timing Is Everything: Impact of Naturally Occurring Staphylococcus aureus AgrC Cytoplasmic Domain Adaptive Mutations on Autoinduction.
in Journal of bacteriology
Guest EE
(2020)
Molecular Simulation of avß6 Integrin Inhibitors.
in Journal of chemical information and modeling
Farafonov VS
(2023)
Complete Virion Simulated: All-Atom Model of an MS2 Bacteriophage with Native Genome.
in Journal of chemical theory and computation
Vickery ON
(2021)
CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations.
in Journal of chemical theory and computation
Guardiani C
(2017)
Sodium Binding Sites and Permeation Mechanism in the NaChBac Channel: A Molecular Dynamics Study.
in Journal of chemical theory and computation
Skarysz M
(2018)
An iterative interface reconstruction method for PLIC in general convex grids as part of a Coupled Level Set Volume of Fluid solver
in Journal of Computational Physics
Singh K
(2021)
Modeling of Partially Wetting Liquid Film Using an Enhanced Thin Film Model for Aero-Engine Bearing Chamber Applications
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
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
Wang B
(2019)
Low-frequency selectivity in flat-plate boundary layer with elliptic leading edge
in Journal of Fluid Mechanics
Yu Y
(2021)
Non-unique bubble dynamics in a vertical capillary with an external flow
in Journal of Fluid Mechanics
Mao X
(2018)
Far-wake meandering induced by atmospheric eddies in flow past a wind turbine
in Journal of Fluid Mechanics
Kesseler M
(2020)
Grain Reynolds Number Scale Effects in Dry Granular Slides
in Journal of Geophysical Research: Earth Surface
Ammour D
(2018)
The Subgrid-Scale Approach for Modeling Impingement Cooling Flow in the Combustor Pedestal Tile
in Journal of Heat Transfer
Dong B
(2022)
Halogenation of Li 7 La 3 Zr 2 O 12 solid electrolytes: a combined solid-state NMR, computational and electrochemical study
in Journal of Materials Chemistry A
Chen W
(2020)
General synthesis of single atom electrocatalysts via a facile condensation-carbonization process
in Journal of Materials Chemistry A
Jensen A
(2020)
Local mobility in electrochemically inactive sodium in hard carbon anodes after the first cycle
in Journal of Materials Chemistry A
Vashishtha P
(2022)
Elucidation of the structural and optical properties of metal cation (Na + , K + , and Bi 3+ ) incorporated Cs 2 AgInCl 6 double perovskite nanocrystals
in Journal of Materials Chemistry A
Witman M
(2023)
Towards Pareto optimal high entropy hydrides via data-driven materials discovery
in Journal of Materials Chemistry A
Kohlrausch E
(2021)
A high-throughput, solvent free method for dispersing metal atoms directly onto supports
in Journal of Materials Chemistry A
Yeandel S
(2019)
Enhanced Li-ion dynamics in trivalently doped lithium phosphidosilicate Li 2 SiP 2 : a candidate material as a solid Li electrolyte
in Journal of Materials Chemistry A
Sahoo L
(2021)
Unravelling charge-transfer in Pd to pyrrolic-N bond for superior electrocatalytic performance
in Journal of Materials Chemistry A
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 | 10/2018 |
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 |