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

Russell BA
(2015)
Locating the nucleation sites for protein encapsulated gold nanoclusters: a molecular dynamics and fluorescence study.
in Physical chemistry chemical physics : PCCP

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

He S
(2016)
Manoeuvring prediction based on CFD generated derivatives
in Journal of Hydrodynamics

Ochoa G
(2017)
Mapping the global structure of TSP fitness landscapes
in Journal of Heuristics

Piotrowska R
(2020)
Mechanistic insights of evaporation-induced actuation in supramolecular crystals
in Nature Materials

Garcia B
(2016)
Method to generate a pulse train of few-cycle coherent radiation
in Physical Review Accelerators and Beams

Zografos K
(2016)
Microfluidic converging/diverging channels optimised for homogeneous extensional deformation.
in Biomicrofluidics

Pascarella G
(2019)
Model-based Adaptive Reduced Basis Methods for Unsteady Aerodynamics Studies

Zitrou A
(2022)
Modeling Epistemic Uncertainty in Offshore Wind Farm Production Capacity to Reduce Risk.
in Risk analysis : an official publication of the Society for Risk Analysis

Kokkinakis IW
(2019)
Modeling of Rayleigh-Taylor mixing using single-fluid models.
in Physical review. E

Bandivadekar D
(2020)
Modelling and Simulation of Transpiration Cooling Systems for Atmospheric Re-Entry
in Aerospace

Henderson J
(2016)
Modelling elliptically polarised Free Electron Lasers

Henderson J
(2016)
Modelling elliptically polarised free electron lasers
in New Journal of Physics

Bell A
(2022)
Modelling multi-scale material growth and erosion under energetic atomic deposition
in Molecular Simulation

Zhu N
(2016)
Modelling of Granular Fracture in Polycrystalline Materials Using Ordinary State-Based Peridynamics.
in Materials (Basel, Switzerland)

De Meo D
(2016)
Modelling of stress-corrosion cracking by using peridynamics
in International Journal of Hydrogen Energy

Loupy G
(2017)
Modelling of Transonic Shallow Cavity Flows

Cardona J
(2018)
Molecular Dynamics Investigation of the Influence of the Hydrogen Bond Networks in Ethanol/Water Mixtures on Dielectric Spectra.
in The journal of physical chemistry. B

Holland D
(2014)
Molecular dynamics pre-simulations for nanoscale computational fluid dynamics
in Microfluidics and Nanofluidics

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

Fan P
(2021)
Molecular dynamics simulation of AFM tip-based hot scratching of nanocrystalline GaAs
in Materials Science in Semiconductor Processing

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

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

Cardona J
(2015)
Molecular dynamics simulations for the prediction of the dielectric spectra of alcohols, glycols and monoethanolamine
in Molecular Simulation

Nishanth Dongari (Author)
(2012)
Molecular dynamics simulations of high speed rarefied gas flows

Sasselli IR
(2017)
Molecular dynamics simulations reveal disruptive self-assembly in dynamic peptide libraries.
in Organic & biomolecular chemistry

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

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

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

Chien S
(2017)
Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations
in The Journal of Physical Chemistry C


Loupy G
(2018)
Multi-disciplinary simulations of stores in weapon bays using scale adaptive simulation
in Journal of Fluids and Structures

Tanyimboh TT
(2016)
Multiobjective evolutionary optimization of water distribution systems: Exploiting diversity with infeasible solutions.
in Journal of environmental management

Barlow E
(2014)
Multiobjective Memetic Algorithm Applied to the Optimisation of Water Distribution Systems
in Water Resources Management

Docherty S
(2014)
Multiscale simulation of heat transfer in a rarefied gas
in International Journal of Heat and Fluid Flow

Stephenson D
(2014)
Multiscale simulation of nanofluidic networks of arbitrary complexity
in Microfluidics and Nanofluidics

Roos Nerut E
(2018)
NaRIBaS-A Scripting Framework for Computational Modeling of Nanomaterials and Room Temperature Ionic Liquids in Bulk and Slab
in Computation

Islam M
(2015)
Near-threshold electron injection in the laser-plasma wakefield accelerator leading to femtosecond bunches
in New Journal of Physics

Smith AJ
(2020)
New reductive rearrangement of N-arylindoles triggered by the Grubbs-Stoltz reagent Et3SiH/KO t Bu.
in Chemical science

Van Der Wall B
(2024)
New smart twisting active rotor (STAR): pretest predictions
in CEAS Aeronautical Journal

Todorova B
(2020)
Numerical evaluation of novel kinetic models for binary gas mixture flows
in Physics of Fluids

Zhang Y.
(2017)
Numerical investigation of shark skin inspired riblet drag reduction structure
in Proceedings of the International Offshore and Polar Engineering Conference

Ahmad B
(2019)
Numerical optimisation of laser assisted friction stir welding of structural steel
in Science and Technology of Welding and Joining

Wang E
(2016)
Numerical simulation of vortex-induced vibration of a vertical riser in uniform and linearly sheared currents
in Ocean Engineering

Jimenez Garcia A
(2017)
Numerical simulations on the ERICA tiltrotor
in Aerospace Science and Technology

Kim M
(2017)
Numerical studies on added resistance and motions of KVLCC2 in head seas for various ship speeds
in Ocean Engineering

Hizir O
(2019)
Numerical studies on non-linearity of added resistance and ship motions of KVLCC2 in short and long waves
in International Journal of Naval Architecture and Ocean Engineering
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 |