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
Chavoshi S
(2016)
Molecular dynamics simulation investigation on the plastic flow behaviour of silicon during nanometric cutting
in Modelling and Simulation in Materials Science and Engineering
Leble V
(2016)
Demonstration of a coupled floating offshore wind turbine analysis with high-fidelity methods
in Journal of Fluids and Structures
Sasselli IR
(2016)
Using experimental and computational energy equilibration to understand hierarchical self-assembly of Fmoc-dipeptide amphiphiles.
in Soft matter
Chavoshi S
(2016)
Influence of temperature on the anisotropic cutting behaviour of single crystal silicon: A molecular dynamics simulation investigation
in Journal of Manufacturing Processes
Misin M
(2016)
Hydration Free Energies of Molecular Ions from Theory and Simulation.
in The journal of physical chemistry. B
Liu Y
(2016)
Investigation of the effects of platform motion on the aerodynamics of a floating offshore wind turbine
in Journal of Hydrodynamics
Ansari SM
(2016)
Allosteric-Activation Mechanism of Bovine Chymosin Revealed by Bias-Exchange Metadynamics and Molecular Dynamics Simulations.
in The journal of physical chemistry. B
Liu W
(2016)
Passive Flexibility Effect on Oscillating Foil Energy Harvester
in AIAA Journal
Misin M
(2016)
Predicting Solvation Free Energies Using Parameter-Free Solvent Models.
in The journal of physical chemistry. B
Pastrikakis V
(2016)
Effect of active Gurney flaps on overall helicopter flight envelope
in The Aeronautical Journal
Siew C
(2016)
Penalty-Free Multi-Objective Evolutionary Approach to Optimization of Anytown Water Distribution Network
in Water Resources Management
Chavoshi S
(2016)
Molecular dynamics simulation study of deformation mechanisms in 3C-SiC during nanometric cutting at elevated temperatures
in Materials Science and Engineering: A
Wang E
(2016)
Numerical simulation of vortex-induced vibration of a vertical riser in uniform and linearly sheared currents
in Ocean Engineering
Ritos K
(2016)
Electric fields can control the transport of water in carbon nanotubes.
in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
Chavoshi S
(2016)
An atomistic simulation investigation on chip related phenomena in nanometric cutting of single crystal silicon at elevated temperatures
in Computational Materials Science
Casseau V
(2016)
A Two-Temperature Open-Source CFD Model for Hypersonic Reacting Flows, Part Two: Multi-Dimensional Analysis
in Aerospace
Anderson G
(2016)
Predicting the reducing power of organic super electron donors
in RSC Advances
De Meo D
(2016)
Modelling of stress-corrosion cracking by using peridynamics
in International Journal of Hydrogen Energy
Mulheran P
(2016)
Steering protein adsorption at charged surfaces: electric fields and ionic screening
in RSC Advances
White C
(2016)
Permeability of Ablative Materials Under Rarefied Gas Conditions
in Journal of Spacecraft and Rockets
Ioannou N
(2016)
Droplet dynamics in confinement
in Journal of Computational Science
Prior C
(2016)
The emergence of braided magnetic fields
in Geophysical & Astrophysical Fluid Dynamics
Ullah A
(2016)
Towards a Biologically Inspired Soft Switching Approach for Cloud Resource Provisioning
in Cognitive Computation
Zografos K
(2016)
Microfluidic converging/diverging channels optimised for homogeneous extensional deformation.
in Biomicrofluidics
Chavoshi S
(2016)
Dislocation-mediated plasticity in silicon during nanometric cutting: A molecular dynamics simulation study
in Materials Science in Semiconductor Processing
Moreira IP
(2016)
Enzymatically activated emulsions stabilised by interfacial nanofibre networks.
in Soft matter
Biava M
(2016)
Optimisation of Ducted Propellers for Hybrid Air Vehicles Using High-Fidelity CFD
in The Aeronautical Journal
Lage-Estebanez I
(2016)
Self-interaction error in DFT-based modelling of ionic liquids.
in Physical chemistry chemical physics : PCCP
Anwar A.
(2016)
Effect of high temperature on structural behaviour of metal-to-metal seal in a pressure relief valve
in BHR Group - 23rd International Conference on Fluid Sealing 2016
Mehta P
(2017)
Sensitivity analysis and probabilistic re-entry modeling for debris using high dimensional model representation based uncertainty treatment
in Advances in Space Research
Wang E
(2017)
Three-dimensional numerical simulation of two-degree-of-freedom VIV of a circular cylinder with varying natural frequency ratios at Re = 500
in Journal of Fluids and Structures
Kaczmarczyk L
(2017)
Energy consistent framework for continuously evolving 3D crack propagation
in Computer Methods in Applied Mechanics and Engineering
Jimenez Garcia A
(2017)
Numerical simulations on the ERICA tiltrotor
in Aerospace Science and Technology
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
Manning JRH
(2017)
An Eco-Friendly, Tunable and Scalable Method for Producing Porous Functional Nanomaterials Designed Using Molecular Interactions.
in ChemSusChem
Tooley MP
(2017)
Towards Attosecond High-Energy Electron Bunches: Controlling Self-Injection in Laser-Wakefield Accelerators Through Plasma-Density Modulation.
in Physical review letters
Loupy G
(2017)
Processing and analysis methods for transonic cavity flow
in Physics of Fluids
Leble V
(2017)
10-MW Wind Turbine Performance Under Pitching and Yawing Motion
in Journal of Solar Energy Engineering
Brown M
(2017)
An extended model of the quantum free-electron laser
in Optics Express
Sasselli IR
(2017)
Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries.
in Organic & biomolecular chemistry
Brandani GB
(2017)
Adsorption of the natural protein surfactant Rsn-2 onto liquid interfaces.
in Physical chemistry chemical physics : PCCP
Ritos K
(2017)
Implicit large eddy simulation of acoustic loading in supersonic turbulent boundary layers
in Physics of Fluids
Abul-Haija YM
(2017)
Cooperative, ion-sensitive co-assembly of tripeptide hydrogels.
in Chemical communications (Cambridge, England)
Wang E
(2017)
The effect of spacing on the vortex-induced vibrations of two tandem flexible cylinders
in Physics of Fluids
Mallinson D
(2017)
Experimental and computational examination of anastellin (FnIII1c)-polymer interactions.
in Journal of biomedical materials research. Part A
Liu Y
(2017)
Establishing a fully coupled CFD analysis tool for floating offshore wind turbines
in Renewable Energy
Bonifacio R
(2017)
Design of sub-Angstrom compact free-electron laser source
in Optics Communications
Kim M
(2017)
Numerical studies on added resistance and motions of KVLCC2 in head seas for various ship speeds
in Ocean Engineering
Vetrisano M
(2017)
Analysis of spacecraft disposal solutions from LPO to the Moon with high order polynomial expansions
in Advances in Space Research
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 |