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
Alexiadis A
(2021)
Simulation of pandemics in real cities: enhanced and accurate digital laboratories.
in Proceedings. Mathematical, physical, and engineering sciences
Ali A
(2022)
Numerical Investigation of Various Twisted Tapes Enhancing a Circular Microchannel Heat Sink Performance
in SSRN Electronic Journal
Ali A
(2021)
Thermo-hydraulic performance of a circular microchannel heat sink using swirl flow and nanofluid
in Applied Thermal Engineering
Ali A
(2021)
Numerical analysis on the thermal performance of microchannel heat sinks with Al2O3 nanofluid and various fins
in Applied Thermal Engineering
Alptekin H
(2020)
Sodium Storage Mechanism Investigations through Structural Changes in Hard Carbons
in ACS Applied Energy Materials
Amer M
(2020)
Path Capsule Networks
in Neural Processing Letters
Ammour D
(2018)
The Subgrid-Scale Approach for Modeling Impingement Cooling Flow in the Combustor Pedestal Tile
in Journal of Heat Transfer
Amores M
(2020)
Li1.5La1.5MO6 (M = W6+, Te6+) as a new series of lithium-rich double perovskites for all-solid-state lithium-ion batteries.
in Nature communications
Anagnostopoulos A
(2020)
Wettability of NaNO 3 and KNO 3 on MgO and Carbon Surfaces-Understanding the Substrate and the Length Scale Effects
in The Journal of Physical Chemistry C
Anagnostopoulos A
(2021)
Simplified force field for molecular dynamics simulations of amorphous SiO2 for solar applications
in International Journal of Thermal Sciences
Angelino M
(2021)
Large-Eddy Simulation with Modeled Wall Stress for Complex Aerodynamics and Stall Prediction
in AIAA Journal
Ansari N
(2020)
Insights into the Emerging Networks of Voids in Simulated Supercooled Water.
in The journal of physical chemistry. B
Anwar M
(2021)
Direct observation of long chain enrichment in flow-induced nuclei from molecular dynamics simulations of bimodal blends
in Soft Matter
Anwar M
(2019)
Nonlinear shear of entangled polymers from nonequilibrium molecular dynamics
in Journal of Polymer Science Part B: Polymer Physics
Anwar M
(2019)
Molecular dynamics simulations of crystal nucleation in entangled polymer melts under start-up shear conditions.
in The Journal of chemical physics
Ashraf KU
(2022)
Structural basis of lipopolysaccharide maturation by the O-antigen ligase.
in Nature
Au H
(2020)
A revised mechanistic model for sodium insertion in hard carbons
in Energy & Environmental Science
Bai J
(2020)
Synthesis of Bi2S3/carbon nanocomposites as anode materials for lithium-ion batteries
in Journal of Materials Science & Technology
Baibhav V
(2020)
The mass gap, the spin gap, and the origin of merging binary black holes
in Physical Review D
Baklanov A
(2023)
Zinc-Porphine on Coinage Metal Surfaces: Adsorption Configuration and Ligand-Induced Central Atom Displacement
in The Journal of Physical Chemistry C
Bantilan H
(2019)
End point of nonaxisymmetric black hole instabilities in higher dimensions
in Physical Review D
Bantilan H
(2021)
Cauchy evolution of asymptotically global AdS spacetimes with no symmetries
in Physical Review D
Barbieri R
(2020)
The Bardeen-Petterson effect in accreting supermassive black hole binaries: a systematic approach
in Monthly Notices of the Royal Astronomical Society
Barnard T
(2023)
Leveraging genetic algorithms to maximise the predictive capabilities of the SOAP descriptor
in Molecular Systems Design & Engineering
Benini L
(2021)
Quench dynamics of quasi-periodic systems exhibiting Rabi oscillations of two-level integrals of motion
in Annals of Physics
Benini L
(2021)
Loschmidt echo singularities as dynamical signatures of strongly localized phases
in New Journal of Physics
Blow KE
(2021)
The seven deadly sins: When computing crystal nucleation rates, the devil is in the details.
in The Journal of chemical physics
Blowey PJ
(2019)
The Structure of VOPc on Cu(111): Does V=O Point Up, or Down, or Both?
in The journal of physical chemistry. C, Nanomaterials and interfaces
Bolla JR
(2020)
A Mass-Spectrometry-Based Approach to Distinguish Annular and Specific Lipid Binding to Membrane Proteins.
in Angewandte Chemie (International ed. in English)
Boyjoo Y
(2020)
Molecular-Level Design of Pyrrhotite Electrocatalyst Decorated Hierarchical Porous Carbon Spheres as Nanoreactors for Lithium-Sulfur Batteries
in Advanced Energy Materials
Brown CM
(2023)
Supramolecular organization and dynamics of mannosylated phosphatidylinositol lipids in the mycobacterial plasma membrane.
in Proceedings of the National Academy of Sciences of the United States of America
Cai G
(2022)
Atomic structure of the continuous random network of amorphous C[(C6H4)2]2 PAF-1
in Cell Reports Physical Science
Cai G
(2020)
Neutron scattering study of the orientational disorder and phase transitions in barium carbonate.
in Journal of physics. Condensed matter : an Institute of Physics journal
Caldwell TA
(2022)
Conformational dynamics of the membrane enzyme LspA upon antibiotic and substrate binding.
in Biophysical journal
Carollo F
(2019)
A non-equilibrium quantum many-body Rydberg atom engine
Carollo F
(2020)
Nonequilibrium Quantum Many-Body Rydberg Atom Engine.
in Physical review letters
Case D
(2020)
Structure and ion transport of lithium-rich Li1+Al Ti2-(PO4)3 with 0.3<x<0.5: A combined computational and experimental study
in Solid State Ionics
Chadha S
(2019)
A Computational and Experimental Investigation into Radial Injection for Suspension High Velocity Oxy-Fuel (SHVOF) Thermal Spray
in Journal of Thermal Spray Technology
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(2018)
Nonlinear wave interactions generate high-harmonic cyclotron emission from fusion-born protons during a KSTAR ELM crash
in Nuclear Fusion
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(2022)
Coexistence of carbonyl and ether groups on oxygen-terminated (110)-oriented diamond surfaces
in Communications Materials
Chen F
(2020)
Numerical modelling of tsunamis generated by iceberg calving validated with large-scale laboratory experiments
in Advances in Water Resources
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(2020)
General synthesis of single atom electrocatalysts via a facile condensation-carbonization process
in Journal of Materials Chemistry A
Cherkasov N
(2021)
Selectivity of the Lindlar catalyst in alkyne semi-hydrogenation: a direct liquid-phase adsorption study
in Catalysis Science & Technology
| 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 |