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

10 25 50
 
Description The Materials Chemistry Consortium is a broadly based but coherent grouping comprising 80 academic groups based in 30 UK institutions, which exploits High Performance Computing (over 600 registered users of the ARCHER service) in key areas of the chemistry and physics of materials. The emphasis is on modelling at the atomic and molecular level but with growing links to models at larger length and time scales. Founded in 1994, the Consortium's scientific remit has proved to be highly dynamic with the recruitment of new members and the current scientific programme embraces five themes on applications (materials for energy generation, storage and transport; biomaterials and soft matter; smart and environmental materials; materials discovery; reactivity and catalysis) and three on fundamental aspects of materials.
Outputs include the development and optimisation of internationally leading materials modelling software for HPC, as well as discoveries (e.g. mechanism of phenomena, and the prediction of structure and properties of new or synthesised materials) made upon using these codes within the seven themes listed above. The work of the consortium that benefited from HEC resources allocated under this and previous EPSRC funding generates over 100 publications per year in leading scientific journals.
Exploitation Route The work of the Materials Chemistry Consortium has relevance and importance to the economy, including manufacturing and pharmaceuticals, General Public and policy makers. The impact of the work of the Materials Chemistry Consortium is substantial and widespread as materials performance underpins a large sector of industry. For example, key properties of materials used in batteries for energy storage and transport or materials employed in energy generation or capture (solar panels) can be tuned by changing their composition. National computer resources made available to members via this grant enables the screening through many possible candidates much more efficiently and safely than can be achieved physically by synthesising these materials; predictions for the best candidates are published for use by industry. Moreover, insight into the atomic and electronic mechanisms of key physical processes and chemical reactions are also uncovered leading to the design of smart materials (for use in, for example, self-cleaning and/or reactive windows) or more efficient chemical processes (via discovery of better, or more efficient catalysts for reactions required in industrial chemical plants to produce wanted chemicals and in car exhausts to remove unwanted gas molecules). The development of impact is further fostered by the strong links between the consortium and industrial groups.
Sectors Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport

URL http://www.ucl.ac.uk/klmc/mcc
 
Description The project has had major impact on a wide range of academic and industrial groups by both developing software for HPC applications and by its extensive applications programme. The themes within the consortium include several areas of high economic and societal impact including energy materials, catalysis and biomaterials. The members of the consortium have several collaborative projects with industrial laboratories in the chemicals and pharmaceuticals sectors. The consortium model for HPC enabled science is recognised as an effective vehicle for exploiting these resources and has assisted the development of policy for HPC development and applications. The current EPSRC grant enables the consortium to continue its effective use of HPC resources.
Sector Aerospace, Defence and Marine,Agriculture, Food and Drink,Chemicals,Construction,Digital/Communication/Information Technologies (including Software),Education,Electronics,Energy,Environment,Healthcare,Manufacturing, including Industrial Biotechology,Pharmaceuticals and Medical Biotechnology,Transport
Impact Types Cultural,Societal,Economic

 
Description Blueprint for Exascale Computing
Geographic Reach National 
Policy Influence Type Participation in a national consultation
URL https://epsrc.ukri.org/funding/calls/excalibur-high-priority-use-cases-phase-1/
 
Description Procrument of ARCHER2 (Member of Project Working Group; Chair of Bench Marking Team)
Geographic Reach National 
Policy Influence Type Participation in a advisory committee
 
Description Invited Lecturer at the summer school "Hands-on DFT and beyond" held in Barcelona (26 August - 6 September, 2020) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach International
Primary Audience Postgraduate students
Results and Impact European summer school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups typically based in Europe. Lectures on the theory were presented in the morning sessions and hands on exercises using internationally leading materials software were conducted in the afternoon. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects. I was also able to catch up on collaborative efforts/projects with some of the other invited lecturers and established a new collaboration with one lecturer who I had not met before attending this event.
Year(s) Of Engagement Activity 2019
URL https://th.fhi-berlin.mpg.de/meetings/dft2019/
 
Description Invited Lecturer at the winter school "Modeling and Simulations of Materials for Energy and Environment" held in JNCASR, Bangalore (12 - 14 December 2018) 
Form Of Engagement Activity Participation in an activity, workshop or similar
Part Of Official Scheme? No
Geographic Reach National
Primary Audience Postgraduate students
Results and Impact Indian school, where international experts in materials modelling were invited to teach approximately 30 to 40 postgraduates from research groups based in universities not just within Bangalore but also from other provinces across India. Postgraduates given the opportunity to learn from leading international experts; it is expected that they will apply the knowledge and new skills learnt during this event to their own research. I presented the theory of global optimisation as applied to predicting atomic structures of clusters and crystalline materials (bulk phases and surfaces thereof) as well as how to use the software/database developed in the WASP@N and SAINT projects.
Year(s) Of Engagement Activity 2018