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
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
Singh K
(2023)
Computational study of free surface film flow and subsequent disintegration of a sheet and ligaments into droplets from a rotary disk atomizer
in Engineering Applications of Computational Fluid Mechanics
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
Skarysz M
(2020)
Investigation of Wave Stripping Models on a Generic Wing-Mirror Using a Coupled Level-Set Volume of Fluid Simulation
in SAE International Journal of Advances and Current Practices in Mobility
Sloan T
(2019)
Timing Is Everything: Impact of Naturally Occurring Staphylococcus aureus AgrC Cytoplasmic Domain Adaptive Mutations on Autoinduction
in Journal of Bacteriology
Spankie TJ
(2020)
Interaction of the maturation protein of the bacteriophage MS2 and the sex pilus of the Escherichia coli F plasmid.
in Journal of molecular graphics & modelling
Spencer S
(2020)
Inflationary stimulated Raman scattering in shock-ignition plasmas
Spencer S
(2020)
Inflationary stimulated Raman scattering in shock-ignition plasmas
in Physics of Plasmas
Sperhake U
(2020)
Amplification of superkicks in black-hole binaries through orbital eccentricity
in Physical Review D
Stevens CA
(2021)
A minimalistic cyclic ice-binding peptide from phage display.
in Nature communications
Svatek SA
(2020)
Triplet Excitation and Electroluminescence from a Supramolecular Monolayer Embedded in a Boron Nitride Tunnel Barrier.
in Nano letters
Sweetman A
(2020)
Imaging and manipulation of adsorbed Pb adatom structures on the Si(100) surface by noncontact atomic force microscopy
in Physical Review B
Tan L
(2019)
Structural phase transitions in malononitrile, CH2(CN)2: crystal structure of the d phase by neutron powder diffraction, and ab initio calculations of the structures and phonons of the a and d phases.
in Journal of physics. Condensed matter : an Institute of Physics journal
Tan L
(2019)
Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching
in The Journal of Physical Chemistry C
Tascón I
(2020)
Structural basis of proton-coupled potassium transport in the KUP family.
in Nature communications
Tripathi M
(2021)
Structural Defects Modulate Electronic and Nanomechanical Properties of 2D Materials.
in ACS nano
Tripathi M
(2018)
Implanting Germanium into Graphene.
in ACS nano
Turner MAP
(2019)
Examining solvent effects on the ultrafast dynamics of catechol.
in The Journal of chemical physics
Turner MAP
(2019)
Determination of Secondary Species in Solution through Pump-Selective Transient Absorption Spectroscopy and Explicit-Solvent TDDFT.
in The journal of physical chemistry. A
Varma V
(2021)
Up-down instability of binary black holes in numerical relativity
in Physical Review D
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
Vasiloiu L
(2019)
Trajectory phase transitions in non-interacting spin systems
Vasiloiu LM
(2020)
Trajectory phase transitions in noninteracting spin systems.
in Physical review. E
Vasylenko A
(2018)
Electronic Structure Control of Sub-nanometer 1D SnTe via Nanostructuring within Single-Walled Carbon Nanotubes.
in ACS nano
Vickery ON
(2021)
CG2AT2: an Enhanced Fragment-Based Approach for Serial Multi-scale Molecular Dynamics Simulations.
in Journal of chemical theory and computation
Vodolazkaya N
(2022)
Estimation of Nanoparticle's Surface Electrostatic Potential in Solution Using Acid-Base Molecular Probes. III. Experimental Hydrophobicity/Hydrophilicity and Charge Distribution of MS2 Virus Surface
in The Journal of Physical Chemistry B
Vodolazkaya N
(2023)
Influence of various colloidal surfactants on the stability of MS2 bacteriophage suspension. The charge distribution on the PCV2 virus surface
in Journal of Molecular Liquids
Wang B
(2019)
Low-frequency selectivity in flat-plate boundary layer with elliptic leading edge
in Journal of Fluid Mechanics
Warren M
(2022)
Correction to "Ice Recrystallization Inhibition by Amino Acids: The Curious Case of Alpha- and Beta-Alanine"
in The Journal of Physical Chemistry Letters
Warren MT
(2022)
Ice Recrystallization Inhibition by Amino Acids: The Curious Case of Alpha- and Beta-Alanine.
in The journal of physical chemistry letters
Watts M
(2021)
Chlorine passivation of grain boundaries in cadmium telluride solar cells
in Physical Review Materials
Watts M
(2020)
Enhancement of photovoltaic efficiency in CdSe x Te 1- x (where 0 ? x ? 1): insights from density functional theory
in Journal of Physics: Condensed Matter
Wei Z
(2020)
Colossal Pressure-Induced Softening in Scandium Fluoride.
in Physical review letters
Wei Z
(2021)
Phonons and low thermal expansion in sodalite zinc borate Zn 4 B 6 O 12 X ( X = O , S , Se )
in Physical Review B
Westermayr J
(2023)
High-throughput property-driven generative design of functional organic molecules.
in Nature computational science
Westermayr J
(2021)
Physically inspired deep learning of molecular excitations and photoemission spectra.
in Chemical science
Whittock A
(2023)
Examining the substituent effect on mycosporine-inspired ultraviolet filters
in Physical Chemistry Chemical Physics
Whittock AL
(2021)
Exploring the Blueprint of Photoprotection in Mycosporine-like Amino Acids.
in The journal of physical chemistry letters
Whittock AL
(2020)
Reinvestigating the Photoprotection Properties of a Mycosporine Amino Acid Motif.
in Frontiers in chemistry
Wicks T
(2020)
Monte-Carlo simulation of crystallization in single-chain square-well homopolymers
in POLYMER CRYSTALLIZATION
Winslow M
(2022)
Computational development of a phase-sensitive membrane raft probe.
in Physical chemistry chemical physics : PCCP
Witman M
(2020)
Extracting an Empirical Intermetallic Hydride Design Principle from Limited Data via Interpretable Machine Learning.
in The journal of physical chemistry letters
Witman M
(2023)
Towards Pareto optimal high entropy hydrides via data-driven materials discovery
in Journal of Materials Chemistry A
Witman M
(2021)
Data-Driven Discovery and Synthesis of High Entropy Alloy Hydrides with Targeted Thermodynamic Stability
in Chemistry of Materials
| 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 |