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
Tanyimboh TT
(2016)
Multiobjective evolutionary optimization of water distribution systems: Exploiting diversity with infeasible solutions.
in Journal of environmental management
He S
(2016)
Manoeuvring prediction based on CFD generated derivatives
in Journal of Hydrodynamics
Moreira IP
(2016)
Enzymatically activated emulsions stabilised by interfacial nanofibre networks.
in Soft matter
Ioannou N
(2016)
Droplet dynamics in confinement
in Journal of Computational Science
Centi A
(2016)
Molecular Simulation Study of the Early Stages of Formation of Bioinspired Mesoporous Silica Materials.
in Langmuir : the ACS journal of surfaces and colloids
Henderson J
(2016)
Modelling elliptically polarised Free Electron Lasers
Tezdogan T
(2015)
A numerical investigation of the squat and resistance of ships advancing through a canal using CFD
in Journal of Marine Science and Technology
Ivaništšev V
(2015)
Restructuring of the electrical double layer in ionic liquids upon charging.
in Journal of physics. Condensed matter : an Institute of Physics journal
Henderson J
(2015)
Free electron lasers using 'beam by design'
in New Journal of Physics
Borg M
(2015)
A hybrid molecular-continuum method for unsteady compressible multiscale flows
in Journal of Fluid Mechanics
Ritos K
(2015)
Hybrid molecular-continuum simulations of water flow through carbon nanotube membranes of realistic thickness
in Microfluidics and Nanofluidics
Russell BA
(2015)
Locating the nucleation sites for protein encapsulated gold nanoclusters: a molecular dynamics and fluorescence study.
in Physical chemistry chemical physics : PCCP
Ratkova EL
(2015)
Solvation thermodynamics of organic molecules by the molecular integral equation theory: approaching chemical accuracy.
in Chemical reviews
Önskog T
(2015)
An accurate treatment of diffuse reflection boundary conditions for a stochastic particle Fokker-Planck algorithm with large time steps
in Physica A: Statistical Mechanics and its Applications
Wei G
(2015)
Electromagnetic enhancement of ordered silver nanorod arrays evaluated by discrete dipole approximation.
in Beilstein journal of nanotechnology
Zhang J
(2015)
Wetting and evaporation of salt-water nanodroplets: A molecular dynamics investigation.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Zografos K
(2015)
A design rule for constant depth microfluidic networks for power-law fluids
in Microfluidics and Nanofluidics
Holland D
(2015)
Enhancing nano-scale computational fluid dynamics with molecular pre-simulations: Unsteady problems and design optimisation
in Computers & Fluids
Tezdogan T
(2015)
Full-scale unsteady RANS CFD simulations of ship behaviour and performance in head seas due to slow steaming
in Ocean Engineering
Cardona J
(2015)
Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
in Molecular Simulation
Scanlon T
(2015)
Open-Source Direct Simulation Monte Carlo Chemistry Modeling for Hypersonic Flows
in AIAA Journal
López A
(2015)
CFD study of Jet Impingement Test erosion using Ansys Fluent® and OpenFOAM®
in Computer Physics Communications
Frederix PW
(2015)
Exploring the sequence space for (tri-)peptide self-assembly to design and discover new hydrogels.
in Nature chemistry
Islam M
(2015)
Near-threshold electron injection in the laser-plasma wakefield accelerator leading to femtosecond bunches
in New Journal of Physics
Dalgic Y
(2015)
Advanced logistics planning for offshore wind farm operation and maintenance activities
in Ocean Engineering
Henderson J
(2015)
Free Electron Lasers using `Beam by Design'
Kubiak-Ossowska K
(2015)
Lysozyme adsorption at a silica surface using simulation and experiment: effects of pH on protein layer structure.
in Physical chemistry chemical physics : PCCP
Mushet G
(2015)
Self-organising satellite constellation in geostationary earth orbit
in IEEE Transactions on Aerospace and Electronic Systems
Palmer DS
(2015)
Fast and General Method To Predict the Physicochemical Properties of Druglike Molecules Using the Integral Equation Theory of Molecular Liquids.
in Molecular pharmaceutics
Misin M
(2015)
Communication: Accurate hydration free energies at a wide range of temperatures from 3D-RISM
in The Journal of Chemical Physics
Liu W
(2015)
Investigation on Darrieus type straight blade vertical axis wind turbine with flexible blade
in Ocean Engineering
Raj G
(2015)
Raman backscattering saturation due to coupling between ? p and 2 ? p modes in plasma
in New Journal of Physics
Xu S
(2015)
Molecular Response of 1-Butyl-3-Methylimidazolium Dicyanamide Ionic Liquid at the Graphene Electrode Interface Investigated by Sum Frequency Generation Spectroscopy and Molecular Dynamics Simulations
in The Journal of Physical Chemistry C
Dalgic Y
(2015)
Investigation of optimum jack-up vessel chartering strategy for offshore wind farm O&M activities
in Ocean Engineering
Borg MK
(2014)
The FADE mass-stat: a technique for inserting or deleting particles in molecular dynamics simulations.
in The Journal of chemical physics
Kaczmarczyk L
(2014)
Three-dimensional brittle fracture: configurational-force-driven crack propagation CONFIGURATIONAL-FORCE-DRIVEN CRACK PROPAGATION
in International Journal for Numerical Methods in Engineering
Cheung DL
(2014)
Aggregation of nanoparticles on one and two-component bilayer membranes.
in The Journal of chemical physics
Xiao Q
(2014)
A review on flow energy harvesters based on flapping foils
in Journal of Fluids and Structures
López A.
(2014)
Comparative study of different erosion models in an Eulerian-Lagrangian frame using Open Source software
in Fluid Machinery Congress 6-7 October 2014
Campbell L
(2014)
Two-colour free electron laser with wide frequency separation using a single monoenergetic electron beam
in New Journal of Physics
Ivaništšev V
(2014)
Screening of Ion-Graphene Electrode Interactions by Ionic Liquids: The Effects of Liquid Structure
in The Journal of Physical Chemistry C
Zhou P.
(2014)
CFD simulations of absorption reaction in Carbon solidification processes
in Transport Means - Proceedings of the International Conference
López A
(2014)
Fluid Machinery Congress 6-7 October 2014
Demirel Y
(2014)
A CFD model for the frictional resistance prediction of antifouling coatings
in Ocean Engineering
Stephenson D
(2014)
Multiscale simulation of nanofluidic networks of arbitrary complexity
in Microfluidics and Nanofluidics
Ritos K
(2014)
Flow enhancement in nanotubes of different materials and lengths.
in The Journal of chemical physics
Hu J
(2014)
Three-dimensional effects on the translational locomotion of a passive heaving wing
in Journal of Fluids and Structures
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 |