West of Scotland Supercomputing Centre for Academia and Industry (Recurring)
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 academic and industry 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 academic and industry 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 soon 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 soon 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
Guarato F
(2013)
A beam based method for target localization: inspiration from bats' directivity and binaural reception for ultrasonic sonar.
in The Journal of the Acoustical Society of America
Liu W
(2013)
A bio-inspired study on tidal energy extraction with flexible flapping wings.
in Bioinspiration & biomimetics
Peder Kavli H
(2017)
A comparative study on the design of an environmentally friendly RoPax ferry using CFD
in Ocean Engineering
Ramsey G
(2012)
A computational fluid dynamic analysis of the effect of side draughts and nozzle diameter on shielding gas coverage during gas metal arc welding
in Journal of Materials Processing Technology
White C
(2013)
A DSMC investigation of gas flows in micro-channels with bends
in Computers & Fluids
Wu L
(2015)
A fast spectral method for the Boltzmann equation for monatomic gas mixtures
in Journal of Computational Physics
Borg M
(2015)
A hybrid molecular-continuum method for unsteady compressible multiscale flows
in Journal of Fluid Mechanics
Borg M
(2013)
A hybrid molecular-continuum simulation method for incompressible flows in micro/nanofluidic networks
in Microfluidics and Nanofluidics
Wu L
(2014)
A kinetic model of the Boltzmann equation for non-vibrating polyatomic gases
in Journal of Fluid Mechanics
Alexiadis A
(2013)
A Laplacian-based algorithm for non-isothermal atomistic-continuum hybrid simulation of micro and nano-flows
in Computer Methods in Applied Mechanics and Engineering
Borg M
(2013)
A multiscale method for micro/nano flows of high aspect ratio
in Journal of Computational Physics
Alexiadis A
(2015)
A Particle-Continuum Hybrid Framework for Transport Phenomena and Chemical Reactions in Multicomponent Systems at the Micro and Nanoscale
in Journal of Heat Transfer
Xiao Q
(2014)
A review on flow energy harvesters based on flapping foils
in Journal of Fluids and Structures
Kellett P
(2013)
A study of numerical ship underwater noise prediction
in Ocean Engineering
Pelizza F
(2016)
A van der Waals density functional theory study of poly(vinylidene difluoride) crystalline phases
in The European Physical Journal Special Topics
Minisci E
(2014)
Adaptive Inflationary Differential Evolution
Palharini R
(2014)
Aerothermodynamic Comparison of Two- and Three-Dimensional Rarefied Hypersonic Cavity Flows
in Journal of Spacecraft and Rockets
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
Guarato F
(2013)
An investigation of acoustic beam patterns for the sonar localization problem using a beam based method.
in The Journal of the Acoustical Society of America
Vieux G
(2017)
An ultra-high gain and efficient amplifier based on Raman amplification in plasma.
in Scientific reports
Anania M
(2014)
An ultrashort pulse ultra-violet radiation undulator source driven by a laser plasma wakefield accelerator
in Applied Physics Letters
Ioannou I
(2015)
Assessing the impact of ground-motion variability and uncertainty on empirical fragility curves
in Soil Dynamics and Earthquake Engineering
Fleming S
(2013)
Assessing the utility of infrared spectroscopy as a structural diagnostic tool for ß-sheets in self-assembling aromatic peptide amphiphiles.
in Langmuir : the ACS journal of surfaces and colloids
Yárnoz D
(2013)
Asteroids - Prospective Energy and Material Resources
Gray R
(2014)
Azimuthal asymmetry in collective electron dynamics in relativistically transparent laser-foil interactions
in New Journal of Physics
Docherty S
(2013)
Boundary conditions for molecular dynamics simulations of water transport through nanotubes
in Proceedings of the Institution of Mechanical Engineers, Part C: Journal of Mechanical Engineering Science
Kubiak-Ossowska K
(2017)
Bovine Serum Albumin Adsorption at a Silica Surface Explored by Simulation and Experiment.
in The journal of physical chemistry. B
Meng J
(2014)
Breakdown parameter for kinetic modeling of multiscale gas flows.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Zhou P
(2014)
Carbon capture and storage-Solidification and storage of carbon dioxide captured on ships
in Ocean Engineering
Monari F
(2016)
Characterization of an airflow network model by sensitivity analysis: parameter screening, fixing, prioritizing and mapping
in Journal of Building Performance Simulation
Manahan G
(2014)
Characterization of laser-driven single and double electron bunches with a permanent magnet quadrupole triplet and pepper-pot mask
in New Journal of Physics
Yang X
(2015)
Chirped pulse Raman amplification in warm plasma: towards controlling saturation.
in Scientific reports
Jaroszynski D
(2015)
Coherent radiation sources based on laser driven plasma waves
Uzzaman A
(2012)
Cold-formed steel sections with web openings subjected to web crippling under two-flange loading conditions-part I: Tests and finite element analysis
in Thin-Walled Structures
Uzzaman A
(2012)
Cold-formed steel sections with web openings subjected to web crippling under two-flange loading conditions-Part II: Parametric study and proposed design equations
in Thin-Walled Structures
Cipiccia S
(2013)
Compton scattering for spectroscopic detection of ultra-fast, high flux, broad energy range X-rays.
in The Review of scientific instruments
Zhang S
(2017)
Computational fluid dynamics-based hull form optimization using approximation method
in Engineering Applications of Computational Fluid Mechanics
Dziewierz J
(2013)
Computationally efficient solution of Snell's law of refraction.
in IEEE transactions on ultrasonics, ferroelectrics, and frequency control
Yoffe S
(2016)
Cooling of relativistic electron beams in intense laser pulses: Chirps and radiation
in Nuclear Instruments and Methods in Physics Research Section A: Accelerators, Spectrometers, Detectors and Associated Equipment
Dalgic Y
(2015)
Cost Benefit Analysis of Mothership Concept and Investigation of Optimum Chartering Strategy for Offshore Wind Farms
in Energy Procedia
Mizzi K
(2017)
Design optimisation of Propeller Boss Cap Fins for enhanced propeller performance
in Applied Ocean Research
Maeda Y
(2014)
Discovery of catalytic phages by biocatalytic self-assembly.
in Journal of the American Chemical Society
Mulheran PA
(2012)
Distributional fixed-point equations for island nucleation in one dimension: a retrospective approach for capture-zone scaling.
in Physical review. E, Statistical, nonlinear, and soft matter physics
Subiel A
(2014)
Dosimetry of very high energy electrons (VHEE) for radiotherapy applications: using radiochromic film measurements and Monte Carlo simulations.
in Physics in medicine and biology
Ritos K
(2013)
Dynamics of nanoscale droplets on moving surfaces.
in Langmuir : the ACS journal of surfaces and colloids
Henderson J
(2012)
Echo enabled harmonic generation free electron laser in a mode-locked configuration
in EPL (Europhysics Letters)
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 | A Benchmark Development & Investigation for Floating Offshore Wind Turbine FSI |
Description | This data set comprises of three compressed files containing text data for numerical data relating to this fully coupled CFD analysis on floating offshore wind turbines which was funded by the Royal Society. V7.39BPressure.zip includes the pressure coefficient distribution along the blade at three cross sections. V11AeroThrustTorque.zip contains the aerodynamic thrust and torque at a higher wind speed and turbine rotation speed. Platform.zip contains time history curves for the surge, heave and pitch motion responses of the floating platform under the combined regular waves and steady wind. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unkown |
Title | An eco-friendly, tunable and scalable method for producing porous functional nanomaterials designed using molecular interactions |
Description | Contains all input files and output configurations used to produce molecular dynamics simulations using GROMACS software. The simulations form the basis of a study on the mechanism of environmentally friendly template removal during the synthesis of bioinspired silica materials. The data has never been made public before. Details of files and folder structure available in the README file. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
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 | Unknown |
Title | Data for "Bovine Serum Albumin Adsorption at a Silica Surface Explored by Simulation and Experiment" |
Description | Data set for NAMD simulations and sample results. It contains run files and structural details, plus a short trajectory file that can be analysed. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Data for: "Numerical investigation of the behaviour and performance of ships advancing through restricted shallow waters" |
Description | This dataset contains figures and excel spread sheets which were created for the purpose of sharing the source data of the ship squat and resistance values for a ship advancing through four different channel geometries at a range of ship speeds and represent the underlying data for the related research publication. Data embargo ended 04/10/17 |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Data for: "Towards Attosecond High-Energy Electron Bunches: Controlling Self-Injection in Laser Wakefield Accelerators through Plasma Density Modulation" |
Description | EPOCH PIC code input decks for the simulations used to demonstrate controlled injection using the model detailed in the linked research paper. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Dataset for "Probing beta amyloid aggregation using fluorescence anisotropy: experiments and simulation" |
Description | The experimental dataset used in Figure 3 of the paper is provided. We also provide details of the Monte Carlo simulation code, plus all the run files needed to generate the MD trajectories, plus some sample output. |
Type Of Material | Database/Collection of data |
Year Produced | 2018 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Design Optimisation of Propeller Boss Cap Fins for Enhanced Propeller Performance |
Description | Economic pressures and regulatory requirements have brought about a great interest in improving ship propulsion efficiency. This can be exercised by installing Energy Saving Devices (ESD) such as Propeller Boss Cap Fins (PBCF). This paper demonstrates an approach for optimising PBCF by using Computational Fluid Dynamics (CFD) analysis. The conducted Reynolds-averaged Navier-Stokes (RANS) CFD open water model tests were validated by comparison with experimental data until the simulation was deemed satisfactory within the capabilities and limitations of the model. A design and optimisation procedure was defined to analyse the impact of ESDs on propeller efficiency and then used to evaluate the influence of alternative geometric parameters and locations of the PBCF on the hub. This analysis was done at full scale using high fidelity CFD-based RANS methods. Outcomes of the study include a design and optimisation process that can be used for the analysis of other ESDs on the market. The influences of various PBCF geometry were examined with optimal solutions presented for the analysis case. Results indicated a net energy efficiency improvement of 1.3% contributing to a substantial minimisation of cost and energy consumption. A reduction in the hub vortex was also clearly identified and presented. This dataset includes a table showing the impact of PBCF design parameters on the propulsion performance characteristics and a figure showing the typical residuals convergence behaviour for each simulation in the study. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Full-scale unsteady RANS simulations of vertical ship motions in shallow water |
Description | The seakeeping behaviour of a vessel in shallow water differs significantly from its behaviour in deep water. In shallow water, a vessel's motion responses to incident waves will be affected by hydrodynamic effects caused by the presence of a finite depth. Given that a vessel will sail in shallow water at various times during its service life, such as when entering harbours, it is important to have an understanding of the influence of shallow water on ship motions. In this study, using a commercial unsteady Reynolds-Averaged Navier-Stokes (RANS) solver, a numerical study of ship motions in shallow water was carried out. Firstly, the characteristics of shallow water waves were investigated by conducting a series of simulations. Then, a full-scale large tanker model was used as a case study to predict its heave and pitch responses to head waves at various water depths, covering a range of wave frequencies at zero speed. The motion results obtained were validated against related experimental studies available in the literature, and were also compared to those from 3-D potential theory. The results were found to be in good agreement with the experimental data. Finally, it was shown that vertical motions were significantly affected by shallow water. This dataset involves the results of ship motions in shallow water obtained using different methods. Additionally it includes the 3D geometry of the tanker model and a video created by the CFD-based commercial software package. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Interaction angle dependence of stochastic photon emission in the collision of electrons with intense focussed laser pulses |
Description | This dataset provides example trajectories for electrons colliding with a high-intensity focussed laser pulse using a stochastic single-photon emission model for radiation reaction. Along with these, the final properties for an enemble of 1000 initially-identical electrons is provided for interaction angles varying from 0 to 150 degrees. The data files themselves are described in the attached README.txt file. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unkown |
Title | Laser-driven QED cascade saturation and electron-positron jet formation |
Description | Details of the files uploaded are described in the Readme file provided and explain how the figures and data presented in a manuscript titled "QED cascade saturation and electron-positron jet formation from a laser-irradiated thin foil" are produced. Data embargo until 01/03/18 |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Microfluidic converging-diverging channels optimised for homogeneous extensional deformation |
Description | Contains the information of the outline of the shapes for each optimised converging-diverging geometry. File details contained in README.txt |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Molecular dynamics investigation of the influence of the hydrogen bond networks in ethanol/water mixtures on dielectric spectra |
Description | This dataset contains the input files required to run the molecular dynamics simulations associated with the manuscript titled 'Molecular dynamics investigation of the influence of the hydrogen bond networks in ethanol/water mixtures on dielectric spectra'. The archive is organised in folders that correspond to the different mole fractions of ethanol used in this study. The four different folders that can be found within each mole fraction correspond to the four independent runs performed for each system. Each folder contains three files: - md.mdp: GROMACS input file containing the run parameters for the simulation. - conf_eq.gro: Configuration of the system after thermal equilibration (coordinates of every atom in the simulation box). - topol.top: Topology file with the interaction parameters for the force fields used in this work. The simulation can be run executing the following commands within each folder: grompp -f md.mdp -c conf_eq.gro -p topol.top mdrun -v |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Molecular simulation study of the early stages of formation of bioinspired mesoporous silica materials |
Description | Contains all input files and output configurations use to produce molecular dynamics simulations using GROMACS software. The simulations form the basis of an atomistic modelling study of the formation of bioinspired silica materials. It is organised as one folder for each simulation reported in the corresponding publication. The data has never been made public before. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Near-threshold electron injection in the laser-plasma wakefield accelerator leading to femtosecond bunches |
Description | Theoretical model describing self-injection of electron in laser-plasma wakefield accelerator near the threshold regime. This process is crucial in determining the electron bunch properties. In this paper we show that injection occurs due to the localised charge density build-up in the sheath crossing region at the rear of the bubble, which has the effect of increasing the accelerating potential to above a critical value. Injected electron bunch duration is determined by the dwell time above this critical value, which explains why single or multiple ultra-short electron bunches are formed in the first bubble. We have performed a series of 3-D particle-in-cell simulations (OSIRIS) to compared our model as well as experimental measurements on the ALPHA-X beam line. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Predicting the effect of biofouling on ship resistance using CFD |
Description | This study proposes a Computational Fluid Dynamics (CFD) based unsteady RANS model which enables the prediction of the effect of marine coatings and biofouling on ship resistance and presents CFD simulations of the roughness effects on the resistance and effective power of the full-scale 3D KRISO Container Ship (KCS) hull. Initially, a roughness function model representing a typical coating and different fouling conditions was developed by using the roughness functions given in the literature. This model then was employed in the wall-function of the CFD software and the effects of a typical as applied coating and different fouling conditions on the frictional resistance of flat plates representing the KCS were predicted for a design speed of 24 knots and a slow steaming speed of 19 knots using the proposed CFD model. The roughness effects of such conditions on the resistance components and effective power of the full-scale 3D KCS model were then predicted at the same speeds. The resulting frictional resistance values of the present study were then compared with each other and with results obtained using the similarity law analysis. The increase in the effective power of the full-scale KCS hull was predicted to be 18.1% for a deteriorated coating or light slime whereas that due to heavy slime was predicted to be 38% at a ship speed of 24 knots. In addition, it was observed that the wave resistance and wave systems are significantly affected by the hull roughness and hence viscosity. This dataset involves the time history of ship drag (resistance) values for varying surface conditions computed by the CFD-based commercial software package. |
Type Of Material | Database/Collection of data |
Year Produced | 2016 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Raman backscattering saturation due to coupling between ?p and 2?p modes in plasma |
Description | Raman backscattering (RBS) in plasma is the basis of plasma-based amplifiers and is important in laser-driven fusion experiments. Using theoretical model and particle-in-cell simulations, we show that saturation can arise from nonlinearities due to coupling between the fundamental and harmonic plasma wave modes for sufficiently intense pump and seed pulses. We present a time-dependent analysis that shows that plasma wave phase shifts reach a maximum close to wavebreaking. The study contributes to a new understanding of RBS saturation for counter-propagating laser pulses. More information on the dataset structure can be found in the README file. |
Type Of Material | Database/Collection of data |
Year Produced | 2015 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Raman experimental campaigns 2012 and 2013 |
Description | Presentation of the raw datasets from two experimental campaigns conducted at the Central Laser Facility on Raman amplification in plasma including the following numerical investigation. More information on the dataset structure can be found in the README file. |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | SPIE Proceedings: Laser-plasma generated very high electrons (VHEEs) in radiotherapy |
Description | The data has been published in the SPIE Proceedings (International society for optics and photonics) and obtained by performing FLUKA Monte Carlo simulations and 3D particle-in-cell simulations with code OSIRIS. Figure details available in the README file. Data release 27/04/17 |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unkown |
Title | Three electron beams from a laser-plasma wakefield accelerator and the energy apportioning question |
Description | This dataset contains theoretical and experimental results of the properties of wide-angle electron beams ejected in the interaction of an intense laser pulse with an underdense plasma. Further details are available in the readme file. Data embargo until 31/07/17 |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Title | Wide-angle electron beams from laser-wakefield accelerators |
Description | This dataset contains theoretical and experimental results of the properties of wide-angle electron beams ejected in the interaction of an intense laser pulse with an underdense plasma. Further details are available in the readme file. Data embargo until 23/09/17 |
Type Of Material | Database/Collection of data |
Year Produced | 2017 |
Provided To Others? | Yes |
Impact | Unknown |
Description | "A Hole in the Wall - Computational Design of Nanoporous Materials" |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | "A Hole in the Wall - Computational Design of Nanoporous Materials" |
Year(s) Of Engagement Activity | 2016 |
Description | 10th International Symposium on the Characterization of Porous Solids (COPS-X) |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Poster presentation on "Modelling the Synthesis of Nanoporous Silica Materials - A Multi-Scale Simulation Study" |
Year(s) Of Engagement Activity | 2014 |
Description | 12th international conference on fundamentals of adsorption |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | "Modelling the Formation of MCM-41 Materials Through a Multi-scale Simulation Approach" |
Year(s) Of Engagement Activity | 2016 |
Description | 1st Workshop on Computational Approaches to Materials Design |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | 1st Workshop on Computational Approaches to Materials Design |
Year(s) Of Engagement Activity | 2015 |
Description | 238th ACS National Meeting |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Computational and Experimental Studies of Peptide Self-Assembly |
Year(s) Of Engagement Activity | 2012 |
Description | 37th British Zeolite Association Meeting |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Oral presentation on "Predicting Adsorption in MOFs with Unsaturated Metal Sites by Combining Quantum Mechanics with Molecular Simulation";Poster presentations on "Molecular Dynamics Simulations to Understand Bioinspired Synthesis of Mesoporous Silica Materials" and "Understanding the Synthesis of Nanoporous Silica Materials Through Multi-Scale Modelling". |
Year(s) Of Engagement Activity | 2014 |
Description | 5th International Conference on Multifunctional, Hybrid and Nanomaterials, Lisbon, Portugal, March 2017. |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Three oral presentations:- Pérez-Sánchez, G.*; Chien, S.-C.; Auerbach, S. M.; Monson, P. A.; Gomes, J. R. B.; Jorge, M. "Unraveling the synthesis mechanism of mesoporous silica through multiscale modelling".- Centi, A.; Jorge, M. "A multiscale study of the synthesis of bioinspired silica materials".- Campbell, C.; Fischer, M.; Gomes, J. R. B., Jorge, M. "An accurate and transferable molecular model to predict adsorption in metal organic frameworks with open metal sites".One poster presentation:- Milne, A. W.; Jorge. M. "A new force field for organosilica precursors of mesoporous materials" |
Year(s) Of Engagement Activity | 2017 |
Description | 9th Liblice Conference on the Statistical Mechanics of Liquids |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Oral presentation on "Mesoscale Modelling of the Synthesis of Nanoporous Silica Materials" |
Year(s) Of Engagement Activity | 2014 |
Description | CECAM Workshop "Simulation of biomolecular interactions with inorganic and organic surfaces as a challenge for future nanotechnologies" |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | CECAM Workshop, Toulouse, France, "Simulation of biomolecular interactions with inorganic and organic surfaces as a challenge for future nanotechnologies" |
Year(s) Of Engagement Activity | 2014 |
Description | CHEMPOR - 12th International Chemical and Biological Engineering Conference |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Invited Keynote Lecture on "Molecular Simulation as a Prediction and Design Tool in Chemical Engineering" |
Year(s) Of Engagement Activity | 2014 |
Description | CLEO conference 2014 |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | CLEO conference 2014 |
Year(s) Of Engagement Activity | 2014 |
Description | Christmas High Power Laser Science Community Meeting |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Poster presentation |
Year(s) Of Engagement Activity | 2013 |
Description | EPSRC (External organisation) |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Member of EPSRC Peer Review Panel |
Year(s) Of Engagement Activity | 2016 |
Description | EPSRC (External organisation) |
Form Of Engagement Activity | A formal working group, expert panel or dialogue |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Member of EPSRC Project Working Group. Project Working Group for future Tier 1 and 2 investments |
Year(s) Of Engagement Activity | 2016 |
Description | Fibrous Protein Nanocomposites for Tailored Hybrid Biostructures and Devices |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Computational and Experimental Studies of Peptide Self-Assembly |
Year(s) Of Engagement Activity | 2012 |
Description | Fourth International Conference on Multifunctional, Hybrid and Nanomaterials |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Fourth International Conference on Multifunctional, Hybrid and Nanomaterials |
Year(s) Of Engagement Activity | 2015 |
Description | ICPOC |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | ICPOC |
Year(s) Of Engagement Activity | 2012 |
Description | IOP Particle Accelerators & Beams Group Accelerators Open Day |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | poster presentation and exhibition |
Year(s) Of Engagement Activity | 2013 |
Description | IOP Particle Accelerators and Beams Group Annual Conference |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | poster presentation |
Year(s) Of Engagement Activity | 2014 |
Description | IZEST |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | IZEST conference |
Year(s) Of Engagement Activity | 2012 |
Description | Laserlab Europe Joint JRA Meeting |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Laserlab Europe Joint JRA Meeting |
Year(s) Of Engagement Activity | 2014 |
Description | Materials Chemistry HPC Consortium Meeting |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Materials Chemistry HPC Consortium Meeting |
Year(s) Of Engagement Activity | 2016 |
Description | Nanomaterials for Technology: Theory Meets Experiment |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Nanomaterials for Technology: Theory Meets Experiment |
Year(s) Of Engagement Activity | 2016 |
Description | STFC IOP Accelerators Open Day |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | STFC IOP Accelerators Open Day |
Year(s) Of Engagement Activity | 2014 |
Description | Workshop: Interacting Particle Models |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Local |
Primary Audience | Other audiences |
Results and Impact | Workshop: Interacting Particle Models in the Physical, Biological and Social Sciences at the Warwick Mathematics Institute |
Year(s) Of Engagement Activity | 2013 |