Cardiff projects will benefit from HPC Wales
Cardiff University is one of the Welsh academic institutions which will benefit from the launch of the new HPC super computer project for Wales.
(See earlier posts starting at http://sirgarblog.blogspot.com/2010/07/new-40m-super-computer-project-for.html)
Here are some short case study examples of how Cardiff will benefit from the HPC Wales project.
Driving Chemistry on an Industrial Scale
Researchers at Cardiff University are involved in a “Grand Challenge” collaboration with the University of Nottingham and the University of York to use light from the sun. Included in this effort will be the transformation of atmospheric carbon dioxide into usable liquid fuels and commodity chemicals, with solar radiation providing the energy source. The project covers everything from basic chemistry and physics to engineering, and involves the need for computer simulation at every stage. Industrial collaborators include Eastman Kodak and Hoffmann la Roche.
Structural problems in solid state and materials sciences
Researchers at Cardiff University are advancing fundamentals of the direct-space strategy for structure solution from powder X-ray diffraction data, and applying this new methodology to tackle structural problems in a range of areas of solid state and materials sciences, including pharmaceuticals, pigments, reactive crystalline solids, electroluminescent materials, and materials of interest in structural biology. Their current computational approach is based on the use of genetic algorithm search techniques, with extensive computation required in order to apply this methodology. Industrial collaborators include Ciba Pigments, Accelrys, Glaxo Smith Kline, Wyeth, Proctor & Gamble, Astra Zeneca and Purdue Pharma.
Designing new catalytic materials
Working in partnership with industrial collaborators in Dow Chemicals, Exxon Mobil, Johnson Matthey and SASOL (South Africa), researchers in the School of Chemistry at Cardiff University are looking to reduce the experimental effort used in producing the next generation of cleaner, and energy efficient catalytic materials. By using simulation to design new materials with particular structure and so reactivity, they would like to make more direct impact from simulation at the design stage rather than post rationalising the operation of current materials. An extension of Initial work in microporous materials that has already shown how chemical synthesis can be guided by simulation is looking to integrate this approach with the computationally intensive quantum chemical tools.
Improving Hydrocarbon Exploration
Working in collaboration with industrial partners at Shell, Researchers in the school of Earth and Ocean Sciences at Cardiff University are combining seismic tomography, plate motion history, Earth mantle circulation modelling and lithosphere modelling to better understand plate motion history and the role of the Earth’s mantle. Earth scientists have started to generate models of the history of the motion of plates on Earth’s surface over the recent past. These models are quite robust, back to say 80 million years, due to the significant record of ocean spreading that is retained in the deep ocean floor. Plate models though have been developed much further back in time, and there is less agreement between these models. Knowing which plate motion history is correct will be of great benefit to Earth sciences. It is only by using facilities of the type to be delivered by HPC Wales that realistic models can be undertaken.
3D Modelling of Porous Media
The Geo-environmental Research Centre (GRC) at Cardiff University currently utilises HPC techniques and resources to undertake fully coupled thermo-hydraulic-chemical-mechanical 3D modelling of porous media. One key problem is the assessment of the performance of geological nuclear waste disposal repositories, which itself leads to a number of distinct projects, including (i) ground remediation design and (ii) carbon dioxide sequestration schemes, and large scale aquifer modelling. The GRC are involved in a large number of projects with direct industrial links at both a regional level (the Geoenvironmental Research Park involves a large number of SME’s), national level (e.g. Arup, Waterman Environmental) and at an international level (e.g. SKB)
Modelling Turbulence Structures in Surface Water Flows
Researchers in the School of Engineering at Cardiff University are developing numerical models for predicting the hydrodynamic and water quality models for river, estuarine and coastal waters. Current research is focused on the three-dimensional modelling of turbulence structures in surface water flows based on the method of large eddy simulations. Working in partnership with industrial and academic partners - Arup, Halcrow and HR Wallingford; Environmental Agency - the refined model will be able to predict the generation, growth and transport of these flow structures in 3D. These large scale simulations will require the full computational resources to be provided through HPC Wales.
Computational Simulations in the Areas of Medical Technology, Bio-engineering and Healthcare
Researchers in the School of Dentistry are involved in a wide area of multidisciplinary research such as biomechanics, cell mechanics, orthopaedics, dental mechanics, soft tissue models, medical imaging including clinical simulation procedures. The prediction and simulation of laws that enable the dynamic behaviour of human structure and function to be predicted are indeed difficult however HPC will allow the tools required to proceed in establishing such breakthroughs. Collaborators include the National Physics Laboratory, Arup (Consulting Engineers) and SimpleWare (Software House Imaging), with many links through. Market opportunities range across much of the healthcare sector from medical device design to applications in cell mechanics.
Macroeconomic modelling and forecasting with rational expectations
The Business School at Cardiff University has a number of groups that currently use large data computing and sophisticated ‘number crunching’ programmes. The School is involved in a number of commercial partnerships, including that with the Julian Hodge Bank for the production of macroeconomic forecasts. Other projects that might be expected to capitalise on the resources to be made available though HPC Wales include “Bootstrap estimation using non-parametric methods”, “Uncertain reasoning and soft computing in business situations”, and “Multi-level modelling and matching with very large data sets”.
(See earlier posts starting at http://sirgarblog.blogspot.com/2010/07/new-40m-super-computer-project-for.html)
Here are some short case study examples of how Cardiff will benefit from the HPC Wales project.
Driving Chemistry on an Industrial Scale
Researchers at Cardiff University are involved in a “Grand Challenge” collaboration with the University of Nottingham and the University of York to use light from the sun. Included in this effort will be the transformation of atmospheric carbon dioxide into usable liquid fuels and commodity chemicals, with solar radiation providing the energy source. The project covers everything from basic chemistry and physics to engineering, and involves the need for computer simulation at every stage. Industrial collaborators include Eastman Kodak and Hoffmann la Roche.
Structural problems in solid state and materials sciences
Researchers at Cardiff University are advancing fundamentals of the direct-space strategy for structure solution from powder X-ray diffraction data, and applying this new methodology to tackle structural problems in a range of areas of solid state and materials sciences, including pharmaceuticals, pigments, reactive crystalline solids, electroluminescent materials, and materials of interest in structural biology. Their current computational approach is based on the use of genetic algorithm search techniques, with extensive computation required in order to apply this methodology. Industrial collaborators include Ciba Pigments, Accelrys, Glaxo Smith Kline, Wyeth, Proctor & Gamble, Astra Zeneca and Purdue Pharma.
Designing new catalytic materials
Working in partnership with industrial collaborators in Dow Chemicals, Exxon Mobil, Johnson Matthey and SASOL (South Africa), researchers in the School of Chemistry at Cardiff University are looking to reduce the experimental effort used in producing the next generation of cleaner, and energy efficient catalytic materials. By using simulation to design new materials with particular structure and so reactivity, they would like to make more direct impact from simulation at the design stage rather than post rationalising the operation of current materials. An extension of Initial work in microporous materials that has already shown how chemical synthesis can be guided by simulation is looking to integrate this approach with the computationally intensive quantum chemical tools.
Improving Hydrocarbon Exploration
Working in collaboration with industrial partners at Shell, Researchers in the school of Earth and Ocean Sciences at Cardiff University are combining seismic tomography, plate motion history, Earth mantle circulation modelling and lithosphere modelling to better understand plate motion history and the role of the Earth’s mantle. Earth scientists have started to generate models of the history of the motion of plates on Earth’s surface over the recent past. These models are quite robust, back to say 80 million years, due to the significant record of ocean spreading that is retained in the deep ocean floor. Plate models though have been developed much further back in time, and there is less agreement between these models. Knowing which plate motion history is correct will be of great benefit to Earth sciences. It is only by using facilities of the type to be delivered by HPC Wales that realistic models can be undertaken.
3D Modelling of Porous Media
The Geo-environmental Research Centre (GRC) at Cardiff University currently utilises HPC techniques and resources to undertake fully coupled thermo-hydraulic-chemical-mechanical 3D modelling of porous media. One key problem is the assessment of the performance of geological nuclear waste disposal repositories, which itself leads to a number of distinct projects, including (i) ground remediation design and (ii) carbon dioxide sequestration schemes, and large scale aquifer modelling. The GRC are involved in a large number of projects with direct industrial links at both a regional level (the Geoenvironmental Research Park involves a large number of SME’s), national level (e.g. Arup, Waterman Environmental) and at an international level (e.g. SKB)
Modelling Turbulence Structures in Surface Water Flows
Researchers in the School of Engineering at Cardiff University are developing numerical models for predicting the hydrodynamic and water quality models for river, estuarine and coastal waters. Current research is focused on the three-dimensional modelling of turbulence structures in surface water flows based on the method of large eddy simulations. Working in partnership with industrial and academic partners - Arup, Halcrow and HR Wallingford; Environmental Agency - the refined model will be able to predict the generation, growth and transport of these flow structures in 3D. These large scale simulations will require the full computational resources to be provided through HPC Wales.
Computational Simulations in the Areas of Medical Technology, Bio-engineering and Healthcare
Researchers in the School of Dentistry are involved in a wide area of multidisciplinary research such as biomechanics, cell mechanics, orthopaedics, dental mechanics, soft tissue models, medical imaging including clinical simulation procedures. The prediction and simulation of laws that enable the dynamic behaviour of human structure and function to be predicted are indeed difficult however HPC will allow the tools required to proceed in establishing such breakthroughs. Collaborators include the National Physics Laboratory, Arup (Consulting Engineers) and SimpleWare (Software House Imaging), with many links through
Macroeconomic modelling and forecasting with rational expectations
The Business School at Cardiff University has a number of groups that currently use large data computing and sophisticated ‘number crunching’ programmes. The School is involved in a number of commercial partnerships, including that with the Julian Hodge Bank for the production of macroeconomic forecasts. Other projects that might be expected to capitalise on the resources to be made available though HPC Wales include “Bootstrap estimation using non-parametric methods”, “Uncertain reasoning and soft computing in business situations”, and “Multi-level modelling and matching with very large data sets”.
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