HIGH END COMPUTING MATERIALS CHEMISTRY CONSORTIUM

Lead Research Organisation: University College London
Department Name: Chemistry

Abstract

High End Computing (HEC), or supercomputers, provides exciting opportunities in understanding and increasingly predicting the properties of complex materials through atomistic and electronic structure modelling. The scope and power of our simulations rely on the software we create to match the expanding capabilities provided by the latest development in hardware. Our project will build on the expertise in the UK HEC Materials Chemistry Consortium, to exploit the UK's world-leading supercomputer in a wide-ranging programme of research in the chemistry and physics of functional materials that are used in applications and devices including solar cells, light powerful eco batteries, large flexible electronic displays, self-cleaning and smart windows, improved mobile phones, cheaper and more efficient production of bulk and fine chemicals from detergents to medicines; and thus transforming lives of people and society.

The project will develop five themes in applications and three on fundamental aspects of materials, bringing together the best minds of the UK academic community who represent over 25 universities. Close collaboration and scientific interactions between our themes will promote rapid progress and advancement of novel solutions benefiting both applied and fundamental developments.

Tuning properties of materials forms the backbone of research in Energy Generation, Storage and Transport, which is a key application theme for UK's economy, which relies heavily on power consumption. We will target the performance of materials used in both batteries and fuel cells; and novel types of solar cells. In Reactivity and Catalysis, we will develop realistic models of several key catalytic systems. Targets include increasing efficiency in industrial processes and more efficient reduction in pollution, including exhaust fumes of petrol or diesel vehicles. New Environmental and Smart Materials will safely store radioactive waste, capture greenhouse gases for long-term storage, filter toxins and pollutants from water, thus improving our environment. This theme will also focus on smart materials used in self cleaning windows, and windows that allow heat from sunlight to enter or be reflected depending on the current temperature of the glass. Research in Soft Matter and Biomaterials will reveal the fundamental processes of biomineralisation, which drives bone repair and bone grafting; with a focus on synthetic bone replacement materials. Soft matter also poses novel and fascinating problems, particularly relating to the properties of colloids, polymers and gels. Materials Discovery will support both screening and global optimisation based approaches to a broad range of materials. Applications include, for example, screening different chemical dopants, which directly affects a targeted physical property of the material, to improve the desired property of a device, and searching the phase diagram for solid phases of a pharmaceutical drug molecule. As different solid phases of a molecule will typical dissolve at different rates, it is extremely important to administer the correct form or a higher/lower dose will result.

Fundamental themes cover research in physics and chemistry of matter organised at all scales from Bulk to Surfaces and Interfaces to Low Dimensional Materials (e.g. nanotubes and particles). The challenges are in addressing the morphology, atomic structure and stability of different phases; defects and their effects; material growth, corrosion and dissolution; the structure and behaviour of interfaces. Example applications of nanomaterials include: in suntan lotions, smart windows and pigments, drug delivery, etc.
To undertake these difficult and challenging simulations we will need computer software that can accurately model, both reproduce and predict, the materials of interest at the atomic and electronic scale. It is essential that our software is optimised for performance on the latest supercomputers.

Planned Impact

The impact of the work of the HEC Materials Chemistry Consortium is substantial and widespread. Materials performance underpins a large number of industrial processes, which are instrumental in maintaining global wealth and health, as well as playing a key role in developing processes that are both environmentally and economically sustainable. The work supported by our Consortium will have impact on the industrial sector, including chemicals, energy, and electronics industries, on society more generally, and on academic communities in chemistry, physics, materials and computational sciences. Our consortium will help to ensure the continual leadership of UK science in a strongly competitive field.
The specific areas of impact will be:

(i) Industry, where modelling and simulation are now integral tools in the design and optimisation of materials. All the themes of the Consortium have direct relevance to industry, and Consortium members have active colorations with several UK industrial partners, including Johnson Matthey, GlaxoSmith Kline, and BP (see Pathways to Impact for a more complete list). The project will, therefore, contribute to the continuing competitiveness of the UK economy.

(ii) The General Public and policy makers to whom the work of the Consortium will be communicated by both our and ARCHER's websites and a variety of outreach events with which we will promote the key role of materials developments and computational modelling in areas of general interest to the public including energy technologies and policy.

(iii) Academic Groups - both experimental and computational - where the extensive network of the Consortium will ensure the effective dissemination of its results with much of the work of the Consortium feeding into other projects. The software developed will be of wide benefit, while the expertise of the Consortium in managing HEC resources will be of benefit to new consortia.

Publications

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