West of Scotland Supercomputing Centre for Academia and Industry (Capital)
Lead Research Organisation:
University of Strathclyde
Department Name: Pure and Applied Chemistry
Abstract
This proposal is for an academia-industry High Performance Computing (HPC) regional centre for the West of Scotland that will be based at the University of Strathclyde. The other universities involved in the consortium are Glasgow, Glasgow Caledonian, West of Scotland and Stirling. The centre will provide a step-change in HPC provision within a community where academia collaborates most effectively with national and international industry, bringing enhanced business competitiveness and innovation opportunities through collaborative research and industrial product design and simulation.
A key component of our strategy is to provide a completely integrated package of HPC resource, support and training service locally, so that industries are more directly attracted to where the work is being performed, and can interact with the HPC experts and associated support. Personal interactions are crucial to both the initial engagement and for the development of longer-term strategic partnerships as relationships mature, building trust and confidence in the academic expertise and the benefits derived from access to HPC capability.
New, additive university collaborations and industry-university research partnerships in the Manufacturing, Energy, Health Technologies, and Physical Sciences priority areas will be made possible by the centre. Industries and other organisations working in these sectors will benefit from service provision access to the HPC facilities, as well as from opportunities for joint research and development that requires high performance computing.
In recognising that a "one size fits all" approach to industrial user engagement will not work, we will adopt a flexible approach to hosting and prioritising one-off/pump priming contract research in the HPC Centre, as well as develop long-lasting collaborative research relationships on a variety of problems. Participation in and by consortia involving other organisations with common interests (e.g. SMEs, and enterprise and economic development agencies) will also be strongly encouraged.
The management structure of the centre ensures that key industrial and academic stakeholders on the Advisory Board will be directly involved in steering the centre. The centre will have the agility to modify its access and operational plans, as well as its CPD and outreach activities, to ensure it remains focused on achieving its goals. This agility is not easily achieved in larger operations encumbered by entrenched practices and competing strategic priorities. The Centre's Director and operational team will facilitate cooperation between partner academics and industrialists, ensuring the right skills and expertise are brought to bear on all industrial needs, and that the advantages of high-performance computing for design and innovation are immediately apparent to both new and existing industrial users.
The centre's mission is to ensure that the best scientific and engineering research and development is deployed to full societal benefit by working closely with industry and academic partners. The alignment of the Centre to this mission guarantees its sustainability, and the continuing commitment of the host University and its partners will ensure long-term success in delivering its aims and objectives.
A key component of our strategy is to provide a completely integrated package of HPC resource, support and training service locally, so that industries are more directly attracted to where the work is being performed, and can interact with the HPC experts and associated support. Personal interactions are crucial to both the initial engagement and for the development of longer-term strategic partnerships as relationships mature, building trust and confidence in the academic expertise and the benefits derived from access to HPC capability.
New, additive university collaborations and industry-university research partnerships in the Manufacturing, Energy, Health Technologies, and Physical Sciences priority areas will be made possible by the centre. Industries and other organisations working in these sectors will benefit from service provision access to the HPC facilities, as well as from opportunities for joint research and development that requires high performance computing.
In recognising that a "one size fits all" approach to industrial user engagement will not work, we will adopt a flexible approach to hosting and prioritising one-off/pump priming contract research in the HPC Centre, as well as develop long-lasting collaborative research relationships on a variety of problems. Participation in and by consortia involving other organisations with common interests (e.g. SMEs, and enterprise and economic development agencies) will also be strongly encouraged.
The management structure of the centre ensures that key industrial and academic stakeholders on the Advisory Board will be directly involved in steering the centre. The centre will have the agility to modify its access and operational plans, as well as its CPD and outreach activities, to ensure it remains focused on achieving its goals. This agility is not easily achieved in larger operations encumbered by entrenched practices and competing strategic priorities. The Centre's Director and operational team will facilitate cooperation between partner academics and industrialists, ensuring the right skills and expertise are brought to bear on all industrial needs, and that the advantages of high-performance computing for design and innovation are immediately apparent to both new and existing industrial users.
The centre's mission is to ensure that the best scientific and engineering research and development is deployed to full societal benefit by working closely with industry and academic partners. The alignment of the Centre to this mission guarantees its sustainability, and the continuing commitment of the host University and its partners will ensure long-term success in delivering its aims and objectives.
Planned Impact
A wide range of companies will benefit from the formation of the HPC Centre, from large national/multinational organisations with engagement in the West of Scotland such as Rolls Royce, AstraZeneca, ScottishPower and SSE, to local and SME companies such as Sgurr Energy, GSE Systems and Clyde Space Ltd. Over 100 companies participate in the various industry-university consortia at Strathclyde alone. Across all the partner universities, several hundred companies and other organisation will be potential beneficiaries. Access to HPC will provide new company growth and wealth-creating opportunities through collaborative research and industrially relevant design, simulation and modelling. Furthermore, by offering a supercomputing service to industrial partners for product and process design and development, advances will be made in the energy, advanced manufacturing, health technologies and physical sciences sectors that will not only increase the competitiveness of the companies, but also provide health and quality of life benefits in the UK. The timescales for realisation of the industrial benefits could be quite short (under 24 months) especially when targeted towards process improvements, product design, and health care developments. Our experience of effective bridging between TRLs 1-4 and 5-8 will enhance the proposed Centre's impact and maximise the industrial exploitation of research outputs and the HPC facilities. Several companies have already identified areas where the HPC Centre will enhance product/process development:
"large scale wind mapping and short term forecasting of wind energy using the "WRF mesoscale model" for renewable energy applications (Sgurr Energy);
"molecular simulation and modelling expertise and solutions" for materials and life science (Accelrys);
"complex wind flow and turbine driveline system interaction modelling" for offshore wind turbines (David Brown Gear Systems);
"predict the fatigue life of the device and ensure safe performance" for ring stents in endovascular aneurysm repair devices (Terumo Vascutek);
"support the design and simulation work we do" in manufacturing real-time simulators for the Power and Process industries (GSE Systems);
"robust design optimisation and the simulation of large constellation of micro-spacecraft to assess long-term behaviour and coverage patterns" in relation to small satellite technology (Clyde Space Ltd);
"accelerate the introduction of continuous (manufacturing) technologies" in the pharmaceutical industry, and enhance "design of molecules and understanding in-vivo efficacy, exposure and toxicity" (AstraZeneca);
"underpinning research in "collective radiation-beam-plasma interactions at high intensities" using high power lasers ...and in the next generation accelerators" (National Nuclear Laboratory).
To maximise the benefits that companies gain from the centre, the HPC outreach and engagement programme will include a series of industrial user workshops that will be held shortly after commissioning to demonstrate and showcase the HPC facilities through exemplar calculations on real industrial problems. This will align potential industrial users with academics across the partner universities who can provide the best guidance and training on exploiting the opportunities afforded by the HPC centre. We recognise that supercomputing is an enabling resource not only for industry majors, but also for innovative SMEs that often make key supply chain contributions. In order to reach key industrial constituencies that do not presently access the power of supercomputing, current industrial partners of the collaborating universities will be invited to these workshops and encouraged to invite their supply chain and support SMEs. The provision of bespoke executive education and continuous professional development (CPD) will also be beneficial features of the centre and these will be used to drive and stimulate adoption of HPC methodologies by industry.
"large scale wind mapping and short term forecasting of wind energy using the "WRF mesoscale model" for renewable energy applications (Sgurr Energy);
"molecular simulation and modelling expertise and solutions" for materials and life science (Accelrys);
"complex wind flow and turbine driveline system interaction modelling" for offshore wind turbines (David Brown Gear Systems);
"predict the fatigue life of the device and ensure safe performance" for ring stents in endovascular aneurysm repair devices (Terumo Vascutek);
"support the design and simulation work we do" in manufacturing real-time simulators for the Power and Process industries (GSE Systems);
"robust design optimisation and the simulation of large constellation of micro-spacecraft to assess long-term behaviour and coverage patterns" in relation to small satellite technology (Clyde Space Ltd);
"accelerate the introduction of continuous (manufacturing) technologies" in the pharmaceutical industry, and enhance "design of molecules and understanding in-vivo efficacy, exposure and toxicity" (AstraZeneca);
"underpinning research in "collective radiation-beam-plasma interactions at high intensities" using high power lasers ...and in the next generation accelerators" (National Nuclear Laboratory).
To maximise the benefits that companies gain from the centre, the HPC outreach and engagement programme will include a series of industrial user workshops that will be held shortly after commissioning to demonstrate and showcase the HPC facilities through exemplar calculations on real industrial problems. This will align potential industrial users with academics across the partner universities who can provide the best guidance and training on exploiting the opportunities afforded by the HPC centre. We recognise that supercomputing is an enabling resource not only for industry majors, but also for innovative SMEs that often make key supply chain contributions. In order to reach key industrial constituencies that do not presently access the power of supercomputing, current industrial partners of the collaborating universities will be invited to these workshops and encouraged to invite their supply chain and support SMEs. The provision of bespoke executive education and continuous professional development (CPD) will also be beneficial features of the centre and these will be used to drive and stimulate adoption of HPC methodologies by industry.
Organisations
Publications
Garcia B
(2016)
Method to generate a pulse train of few-cycle coherent radiation
in Physical Review Accelerators and Beams
Leble V
(2016)
A Coupled Floating Offshore Wind Turbine Analysis with High-fidelity Methods
in Energy Procedia
Zhu N
(2016)
Modelling of Granular Fracture in Polycrystalline Materials Using Ordinary State-Based Peridynamics.
in Materials (Basel, Switzerland)
Kaczmarczyk L
(2016)
Energy consistent framework for continuously evolving 3D crack propagation
Sasselli IR
(2016)
Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles.
in Soft matter
Jimenez-Garcia A
(2016)
CFD Simulations of the ERICA tiltrotor using HMB2
Docampo-Álvarez B
(2016)
Molecular dynamics simulation of the behaviour of water in nano-confined ionic liquid-water mixtures
in Journal of Physics: Condensed Matter
Ivaništšev V
(2016)
Molecular origin of high free energy barriers for alkali metal ion transfer through ionic liquid-graphene electrode interfaces.
in Physical chemistry chemical physics : PCCP
Prior C
(2016)
The emergence of braided magnetic fields
in Geophysical & Astrophysical Fluid Dynamics
Cooper S
(2016)
Detailed simulation of electrical demands due to nationwide adoption of heat pumps, taking account of renewable generation and mitigation
in IET Renewable Power Generation
Wang E
(2016)
Numerical simulation of vortex-induced vibration of a vertical riser in uniform and linearly sheared currents
in Ocean Engineering
MacTaggart D
(2016)
The pre-penumbral magnetic canopy in the solar atmosphere
Ritos K
(2016)
Electric fields can control the transport of water in carbon nanotubes.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Siew C
(2016)
Penalty-Free Multi-Objective Evolutionary Approach to Optimization of Anytown Water Distribution Network
in Water Resources Management
Brown M
(2017)
An extended model of the quantum free-electron laser
in Optics Express
Frank M
(2017)
Solid-like heat transfer in confined liquids.
in Microfluidics and nanofluidics
Colonia S
(2017)
Assessment and Calibration of the ?-Equation Transition Model at Low Mach
in AIAA Journal
Brown M
(2017)
An extended model of the quantum free-electron laser
Saaristo M
(2017)
Characterisation of the transcriptome of male and female wild-type guppy brains with RNA-Seq and consequences of exposure to the pharmaceutical pollutant, 17a-ethinyl estradiol.
in Aquatic toxicology (Amsterdam, Netherlands)
Lampel A
(2017)
Polymeric peptide pigments with sequence-encoded properties.
in Science (New York, N.Y.)
Higgins R.J.
(2017)
Whirl and stall flutter simulation using CFD
in 43rd European Rotorcraft Forum, ERF 2017
Bruce G
(2017)
Sub-Doppler laser cooling of 40 K with Raman gray molasses on the ${D}_{2}$ line
in Journal of Physics B: Atomic, Molecular and Optical Physics
Leble V
(2017)
10-MW Wind Turbine Performance Under Pitching and Yawing Motion
in Journal of Solar Energy Engineering
Moreira IP
(2017)
Biocatalytic Self-Assembly of Tripeptide Gels and Emulsions.
in Langmuir : the ACS journal of surfaces and colloids
Ruzanov A
(2017)
On the thickness of the double layer in ionic liquids
Robb G
(2017)
Collective dynamics out of thermodynamic equilibrium.
in Physical review. E
Chien S
(2017)
Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations
in The Journal of Physical Chemistry C
Emery KJ
(2017)
Evidence of single electron transfer from the enolate anion of an N,N'-dialkyldiketopiperazine additive in BHAS coupling reactions.
in Organic & biomolecular chemistry
Loupy G
(2017)
Acoustic field around a transonic cavity flow
in International Journal of Aeroacoustics
Kim M.
(2017)
Numerical investigation on added resistance with wave steepness for KVLCC2 in short and long waves
in Proceedings of the International Offshore and Polar Engineering Conference
Capobianchi P
(2017)
Walls and domain shape effects on the thermal Marangoni migration of three-dimensional droplets
in Physics of Fluids
Wang E
(2017)
The effect of spacing on the vortex-induced vibrations of two tandem flexible cylinders
in Physics of Fluids
Jimenez Garcia A
(2017)
Numerical simulations on the ERICA tiltrotor
in Aerospace Science and Technology
Jimenez-Garcia A
(2017)
Tiltrotor CFD Part II - aerodynamic optimisation of tiltrotor blades
in The Aeronautical Journal
Tooley MP
(2017)
Towards Attosecond High-Energy Electron Bunches: Controlling Self-Injection in Laser-Wakefield Accelerators Through Plasma-Density Modulation.
in Physical review letters
Zhang Y.
(2017)
Numerical investigation of shark skin inspired riblet drag reduction structure
in Proceedings of the International Offshore and Polar Engineering Conference
Holland V
(2017)
Full-scale CFD investigations of helical strakes as a means of reducing the vortex induced forces on a semi-submersible
in Ocean Engineering
Coles SW
(2017)
The nanostructure of a lithium glyme solvate ionic liquid at electrified interfaces.
in Physical chemistry chemical physics : PCCP
Liu W
(2017)
A case study on tandem configured oscillating foils in shallow water
in Ocean Engineering
Kim M
(2017)
Estimation of added resistance and ship speed loss in a seaway
in Ocean Engineering
Ochoa G
(2017)
Mapping the global structure of TSP fitness landscapes
in Journal of Heuristics
Ioannou N
(2017)
Droplet Dynamics of Newtonian and Inelastic Non-Newtonian Fluids in Con?nement
in Micromachines
Kaczmarczyk L
(2017)
Energy consistent framework for continuously evolving 3D crack propagation
in Computer Methods in Applied Mechanics and Engineering
Mizzi K
(2017)
Design optimisation of Propeller Boss Cap Fins for enhanced propeller performance
in Applied Ocean Research
Kubiak-Ossowska K
(2017)
Bovine Serum Albumin Adsorption at a Silica Surface Explored by Simulation and Experiment.
in The journal of physical chemistry. B
Smith AJ
(2017)
Electron-Transfer and Hydride-Transfer Pathways in the Stoltz-Grubbs Reducing System (KOtBu/Et3 SiH).
in Angewandte Chemie (International ed. in English)
| Description | The University of Strathclyde has successfully hosted and managed the ARCHIE-WeSt Tier 2 Regional High Performance Computing (HPC) Centre since 2012. ARCHIE-WeSt is a consortium of 5 Universities in the West of Scotland created with £1.3M capital investment from EPSRC. Amongst the key outputs and achievements through this period to date, ARCHIE-WeSt has supported the work of 130 PhD students with substantial computational requirements; facilitated the generation of over 300 academic and conference papers; fostered 35 partnerships between academia and industry; and trained 380 users across fields as diverse as advanced manufacturing, business analytics, spacecraft re-entry, and high energy physics. During the last year, ARCHIE (the computer itself) has been running consistently at 85% capacity with an aggregate of 155 users. Strathclyde has been the primary beneficiary of this facility with researchers from every department across the Faculties of Science & Engineering using the facility to some extent, as well as some users from the department of Economics and Management Science, along with recent expressions of interest from the department of Psychology. During its lifetime, ARCHIE has underpinned a research grant portfolio in excess of £30M across the University, so that ARCHIE-WeSt played an important role in the successes of the 2014 REF results. |
| Exploitation Route | N/A |
| Sectors | Other |
| Title | Bovine Serum Albumin (BSA) Adsorption on Silica |
| Description | Data set to accompany the paper "How Negatively Charged Proteins Adsorb to Negatively Charged Surfaces - a Molecular Dynamics Study of BSA Adsorption on Silica". It contains run files for a NAMD simulation, plus a short trajectory file that can be analysed. |
| Type Of Material | Database/Collection of data |
| Year Produced | 2016 |
| Provided To Others? | Yes |
| Impact | n/a |