Tier 2 Hub in Materials and Molecular Modelling
Lead Research Organisation:
University College London
Department Name: Physics and Astronomy
Abstract
This proposal brings together a consortium of partners to create a national Tier 2 Hub for materials and molecular modelling (MMM).
Materials have an enormous impact on the UK economy: according to the former Minister of State for Universities and Science, UK businesses that produce and process materials have a turnover of around £170 billion per annum and represent 15% of UK GDP. At the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment, it is materials that place practical limits on efficiency, reliability and cost.
MMM is an inherently interdisciplinary 'field' of physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading.
The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. This Hub will support and enable the MMM community at a time when the ARCHER Tier 1 service is under increasing pressure owing to the success of EPSRC in fostering the growth of HPC research. The establishment of a Tier 2 Hub for MMM will rebalance the ecosystem for this key engineering and physical sciences community, facilitating effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER Tier 1 service, optimising the value and impact delivered by ARCHER by enabling a greater concentration of capability jobs.
The Hub will leverage the design of UCL's Grace HPC facility to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. The UCL Research Computing Group has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium.
Strategies for working with ARCHER, its relevant high-end computing (HEC) consortia, other possible Tier 2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research.
We will build on the track record of the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.
Materials have an enormous impact on the UK economy: according to the former Minister of State for Universities and Science, UK businesses that produce and process materials have a turnover of around £170 billion per annum and represent 15% of UK GDP. At the heart of almost every modern technology, including energy generation, storage and supply, transportation, electronic devices, defence and security, healthcare, and the environment, it is materials that place practical limits on efficiency, reliability and cost.
MMM is an inherently interdisciplinary 'field' of physicists, chemists, engineers, materials scientists, biologists, geologists, and more who use HPC to enable transformative discoveries of importance to science and industry. The predictive capability of MMM has increased significantly in recent years. MMM can provide fundamental insights into the processes and mechanisms that underlie physical phenomena and has become an indispensable element of contemporary materials research. It is no exaggeration to state that MMM is changing how new materials-based technologies are developed, acting as a guide for experimental research, helping to speed up progress and save resources. It is a rapidly expanding field and one in which the UK has consistently been world-leading.
The rapid growth of the field has created an unprecedented need for HPC, particularly for medium-sized high-capacity simulations for which many materials science codes are well-optimised. This Hub will support and enable the MMM community at a time when the ARCHER Tier 1 service is under increasing pressure owing to the success of EPSRC in fostering the growth of HPC research. The establishment of a Tier 2 Hub for MMM will rebalance the ecosystem for this key engineering and physical sciences community, facilitating effective use of the appropriate system to speed up the time to science. It will be strongly integrated with the ARCHER Tier 1 service, optimising the value and impact delivered by ARCHER by enabling a greater concentration of capability jobs.
The Hub will leverage the design of UCL's Grace HPC facility to ensure efficient, reliable and timely delivery, with ease of access and use being of paramount importance. The UCL Research Computing Group has considerable experience in HPC and in supporting codes and applications used by the MMM community, in professional IT service delivery, and in collaborative working through membership of e.g. the Science and Engineering South Consortium.
Strategies for working with ARCHER, its relevant high-end computing (HEC) consortia, other possible Tier 2 facilities, Centres for Doctoral Training, the Sir Henry Royce Institute, the UK Catalysis Hub, and other computational networks have been identified. This will ensure that the Materials Hub complements and enhances the national e-research landscape, leveraging other substantial UK investments in MMM-related research.
We will build on the track record of the Thomas Young Centre, The London Centre for the Theory and Simulation of Materials, in terms of community, industry engagement and training to ensure that this Hub eases the barriers for new entrants to the field and serves the UK MMM community as a whole.
Planned Impact
The UK is a global leader in MMM and Advanced Materials contribute a significant proportion of the UK's GDP. In recognition of this the UK government and EPSRC have strongly supported MMM and acknowledged that strength in this area is of strategic importance. The Materials Hub will enhance the UK's academic capability in MMM and help to protect long-term capability and its associated socio-economic impacts.
The Hub will reduce the time to science for MMM research, which would increase the speed that knowledge is generated and consequently publications and important insights for our experimental and industrial collaborators.
The Hub will support scientific projects across the breadth of MMM. Grand challenge themes that the Hub will give a significant boost to include Catalysis, Materials Discovery, Software Development, and Multi-Scale Modelling. Scientific progress in these areas will aid the development of more efficient and cost-effective catalysts, novel materials for e.g. energy generation and hydrogen storage, faster and more accurate computer codes for materials modelling, and a deeper understanding of how materials behave across length- and time-scales. In the longer term this will have a positive impact on the wider economy and help realise the government's vision for Advanced Materials as one of the "eight great technologies which will propel the UK economy to future growth" (https://www.gov.uk/government/speeches/eight-great-technologies).
Key discoveries from the Hub's research will be disseminated widely via peer-reviewed publications, conference presentations, workshops, conferences, outreach activities and the Hub's website.
The Hub will reduce the time to science for MMM research, which would increase the speed that knowledge is generated and consequently publications and important insights for our experimental and industrial collaborators.
The Hub will support scientific projects across the breadth of MMM. Grand challenge themes that the Hub will give a significant boost to include Catalysis, Materials Discovery, Software Development, and Multi-Scale Modelling. Scientific progress in these areas will aid the development of more efficient and cost-effective catalysts, novel materials for e.g. energy generation and hydrogen storage, faster and more accurate computer codes for materials modelling, and a deeper understanding of how materials behave across length- and time-scales. In the longer term this will have a positive impact on the wider economy and help realise the government's vision for Advanced Materials as one of the "eight great technologies which will propel the UK economy to future growth" (https://www.gov.uk/government/speeches/eight-great-technologies).
Key discoveries from the Hub's research will be disseminated widely via peer-reviewed publications, conference presentations, workshops, conferences, outreach activities and the Hub's website.
Organisations
- University College London (Lead Research Organisation)
- Dassault Group (Collaboration)
- UK Car-Parrinello Consortium (Project Partner)
- OCF Plc (Project Partner)
- UNIVERSITY OF EDINBURGH (Project Partner)
- Queen's University Belfast (Project Partner)
- Imperial College London (Project Partner)
- University of Kent (Project Partner)
- Queen Mary University of London (Project Partner)
- University of Cambridge (Project Partner)
- University of Oxford (Project Partner)
- University of Southampton (Project Partner)
- King's College London (Project Partner)
Publications
Symington A
(2020)
Strongly Bound Surface Water Affects the Shape Evolution of Cerium Oxide Nanoparticles
in The Journal of Physical Chemistry C
Symington A
(2020)
Quantifying the impact of disorder on Li-ion and Na-ion transport in perovskite titanate solid electrolytes for solid-state batteries
in Journal of Materials Chemistry A
Symington A
(2021)
Elucidating the nature of grain boundary resistance in lithium lanthanum titanate
in Journal of Materials Chemistry A
Synnatschke K
(2019)
Length- and Thickness-Dependent Optical Response of Liquid-Exfoliated Transition Metal Dichalcogenides
in Chemistry of Materials
Tan L
(2019)
Structures of CdSe and CdS Nanoclusters from Ab Initio Random Structure Searching
in The Journal of Physical Chemistry C
Tang H
(2022)
On the interaction of turbulence with nucleation and growth in reaction crystallisation
in Journal of Fluid Mechanics
Tang H
(2023)
On the effect of turbulent fluctuations on precipitation: A direct numerical simulation - population balance study
in Chemical Engineering Science
Teijeiro-Gonzalez Y
(2021)
Time-Resolved Fluorescence Anisotropy and Molecular Dynamics Analysis of a Novel GFP Homo-FRET Dimer.
in Biophysical journal
Thiemann F
(2020)
Machine Learning Potential for Hexagonal Boron Nitride Applied to Thermally and Mechanically Induced Rippling
in The Journal of Physical Chemistry C
Thiemann FL
(2022)
Water Flow in Single-Wall Nanotubes: Oxygen Makes It Slip, Hydrogen Makes It Stick.
in ACS nano
Thiemann FL
(2021)
Defect-Dependent Corrugation in Graphene.
in Nano letters
Tian T
(2020)
Electronic Polarizability as the Fundamental Variable in the Dielectric Properties of Two-Dimensional Materials.
in Nano letters
Toroz D
(2022)
A Database of Solution Additives Promoting Mg2+ Dehydration and the Onset of MgCO3 Nucleation.
in Crystal growth & design
Tortora M
(2018)
Incorporating particle flexibility in a density functional description of nematics and cholesterics
in Molecular Physics
Tortora MMC
(2017)
Hierarchical bounding structures for efficient virial computations: Towards a realistic molecular description of cholesterics.
in The Journal of chemical physics
Tortora MMC
(2020)
Chiral shape fluctuations and the origin of chirality in cholesteric phases of DNA origamis.
in Science advances
Troncoso J
(2021)
Thermal conductivity of porous polycrystalline PbTe
in Physical Review Materials
Troncoso JF
(2020)
Effect of intrinsic defects on the thermal conductivity of PbTe from classical molecular dynamics simulations.
in Journal of physics. Condensed matter : an Institute of Physics journal
Tsagkaridis M
(2022)
Analysis of turbulent coagulation in a jet with discretised population balance and DNS
in Journal of Fluid Mechanics
Tsagkaridis M
(2023)
Modeling of silica synthesis in a laminar flame by coupling an extended population balance model with computational fluid dynamics
in Aerosol Science and Technology
Twyman N
(2022)
Environmental Stability of Crystals: A Greedy Screening
in Chemistry of Materials
Ulybyshev M
(2020)
Lefschetz thimbles decomposition for the Hubbard model on the hexagonal lattice
in Physical Review D
Valentini C
(2022)
Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case.
in Chemical science
Van IJzendoorn B
(2022)
A Zintl Cluster for Transition Metal-Free Catalysis: C-O Bond Reductions.
in Journal of the American Chemical Society
Van IJzendoorn Bono
(2022)
A Zintl Cluster for Transition Metal-Free Catalysis: C= O Bond Reductions
in JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Vanzan M
(2022)
Exploring AuRh Nanoalloys: A Computational Perspective on the Formation and Physical Properties.
in Chemphyschem : a European journal of chemical physics and physical chemistry
Velický M
(2018)
Mechanism of Gold-Assisted Exfoliation of Centimeter-Sized Transition-Metal Dichalcogenide Monolayers.
in ACS nano
Verga LG
(2018)
DFT calculation of oxygen adsorption on platinum nanoparticles: coverage and size effects.
in Faraday discussions
Verma S
(2022)
Machine learned calibrations to high-throughput molecular excited state calculations.
in The Journal of chemical physics
Vulcano R
(2017)
Toward Fractioning of Isomers through Binding-Induced Acceleration of Azobenzene Switching.
in Journal of the American Chemical Society
Vyšniauskas A
(2021)
Cyclopropyl Substituents Transform the Viscosity-Sensitive BODIPY Molecular Rotor into a Temperature Sensor.
in ACS sensors
Wagner A
(2020)
Host-Guest Chemistry Meets Electrocatalysis: Cucurbit[6]uril on a Au Surface as a Hybrid System in CO2 Reduction.
in ACS catalysis
Wahab D
(2020)
Quantum Rescaling, Domain Metastability, and Hybrid Domain-Walls in 2D CrI 3 Magnets
in Advanced Materials
Wallace S
(2019)
Atomistic insights into the order-disorder transition in Cu 2 ZnSnS 4 solar cells from Monte Carlo simulations
in Journal of Materials Chemistry A
Wang L
(2021)
Microscopic Kinetics Pathway of Salt Crystallization in Graphene Nanocapillaries.
in Physical review letters
Wang X
(2020)
Density functional theory based molecular dynamics study of solution composition effects on the solvation shell of metal ions.
in Physical chemistry chemical physics : PCCP
Description | Research being carried out on the MMM Hub covers almost all areas of modern computational materials science. This includes cutting edge research into the development of new catalysts, energy materials, high strength alloys, nanomaterials, biomaterials, and more. As one examples, in the paper by Jagielski et al., we discovered that we can have a new generation of high-resolution screens or TVs, which are much better than the best quantum-dot TVs, and more energy efficient. There are several press releases on this. I attached some of the links. , https://phys.org/news/2018-01-scientists-hd-tv.html, http://www.sciencenewsline.com/news/2018013121570062.html |
Exploitation Route | With this research we will be able to improve the quality and efficiency of very basic electronic devices, e.g. cell phones, TVs, etc. This means, society will pay less for having something better, durable, and lower-power consumption. I believe it is a bit step forward on a new generation of true-colours TVs, e.g. much closer to what you eye really see in the mother nature. |
Sectors | Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment,Leisure Activities, including Sports, Recreation and Tourism,Manufacturing, including Industrial Biotechology,Retail |
Description | One of the papers, Jagielski et al. Science Adv. (2017), a patent was filled and current conversations with Samsung are underway. Based on the two manuscripts included, Li et al. and Jagielski et al., the former has created a new type of transistors where an asymmetric electric field screening is observed when vdW materials are assembled together. For the latter, we could demonstrate ultrapure green emission by completely downconverting a blue gallium nitride light-emitting diode at room temperature, with a luminous efficacy higher than 90 lumen W-1 at 5000 cd m-2, which has never been reached in any nanomaterial assemblies by far. The target is to use this research in the fabrication of new TV screens and display, which 50% more colours are obtained relative to the best quantum-dot technology close to reach the market in few months. Development of efficient optoelectronic devices: MMM Hub researchers from Queen's Belfast in collaboration with experimentalists from Switzerland and the US have created the brightest green colour ever achieved by any nanomaterial to date. This is a key step in the development of brighter, cheaper, and more energy efficient electronic devices (published in Science Advances, 2017). See link: http://advances.sciencemag.org/content/3/12/eaaq0208 Computational modelling of Li+ and Mg2+ intercalation and mobility in oxide materials: In this project MMM Hub researchers at UCL have applied state-of-the-art computational techniques to battery cathode materials, providing new atomic-level insights into their electronic and structural properties, and understanding towards the rational design of improved materials (1. Journal of Materials Chemistry A, 7, 2019, 3704, 2. Physical Chemistry Chemical Physics, 21, 2019, 7732, 3. Physical Chemistry Chemical Physics, 20, 2018, 15002, 4. Journal of Solid State Electrochemistry, 22, 2018, 3703). |
First Year Of Impact | 2017 |
Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Electronics,Energy,Environment,Manufacturing, including Industrial Biotechology,Retail,Transport |
Impact Types | Societal,Economic |
Description | Introducing heterogeneous HPC solutions to UK's MMM community |
Amount | £757,878 (GBP) |
Funding ID | EP/W032260/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 11/2021 |
End | 03/2022 |
Description | Particles At eXascale on High Performance Computers (PAX-HPC) |
Amount | £3,041,190 (GBP) |
Funding ID | EP/W026775/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 12/2021 |
End | 11/2024 |
Description | The Materials and Molecular Modelling Hub |
Amount | £4,510,207 (GBP) |
Funding ID | EP/T022213/1 |
Organisation | Engineering and Physical Sciences Research Council (EPSRC) |
Sector | Public |
Country | United Kingdom |
Start | 01/2020 |
End | 12/2023 |
Title | IN_mW_Aug2020.csv |
Description | Dataset for the manuscript "Predicting Heterogeneous Ice Nucleation With a Data-Driven Approach" (DOI: 10.1038/s41467-020-18605-3) |
Type Of Material | Database/Collection of data |
Year Produced | 2020 |
Provided To Others? | Yes |
URL | https://figshare.com/articles/dataset/IN_mW_Aug2020_csv/12855563 |
Description | Southampton - BIOVIA -Dassault Systemes |
Organisation | Dassault Group |
Department | BIOVIA |
Country | United States |
Sector | Private |
PI Contribution | Our developments for methods for electrochemistry simulations using large scale quantum mechanical calculations in the ONETEP program as part of the Faraday Institution Multiscale Modelling project. This is the first time when quantum atomistic simulations at a large-scale (hence the ONETEP program for linear-scaling simulations of complex systems) have been coupled with an electrochemical environment such as electrolyte and potential control in order to charge electrodes. These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault systemes. We are completing a high impact application paper on these developments with simulations which allow us to determine the conditions under which Li deposition happens on the anodes of Li-ion batteries, which is a known degradation pathway, which will allow in the future the development of batteries with extended lifetime. |
Collaborator Contribution | These developments in ONETEP will be integrated by Biovia/Dassault Systemes into the Materials Studio platform, which is used by multi-national companies with major stakes in batteries (e.g. Toyota). Via this route ONETEP is marketed to all major players in industry (e.g. Toyota) via a long term agreement with BIOVIA/Dassault Systemes (leading in commercial software for multiscale modelling of batteries) https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/battery-materials/ |
Impact | Li nucleation on the graphite anode under potential control in Li-ion batteries (in preparation 2022) Electrochemistry from first-principles in the grand canonical ensemble. A. Bhandari, C. Peng, J. Dziedzic, L. Anton, J. R. Owen, D. Kramer, and C.-K. Skylaris. J. Chem. Phys 155 (2021) 024114. Pushing the boundaries of lithium battery research with atomostic modelling on different scales. L.Morgan, M.Mercer, A.Bhandari, C.Peng, M.M.Islam, H.Yang, J.O.Holland, S.W. Coles, R.Sharpe A. Walsh, B.J. Morgan, D.Kramer, S.M. Islam, H. Hoster, J.S. Edge, C.-K. Skylaris. Prog. Energy, 2516-1083, 2021. Mechanism of Li nucleation at graphite anodes and mitigation strategies. C. Peng, A. Bhandari, J. Dziedzic, J. R. Owen, C.-K. Skylaris, and D. Kramer. J. Mater. Chem. A, 2021,9, 16798-16804. Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces. A. Bhandari, L. Anton, J. Dziedzic, C. Peng, D. Kramer, and C.-K. Skylaris. J. Chem. Phys. 153 (2020) 124101. The ONETEP linear-scaling density functional theory program. J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escarti´n, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O'Regan, M. J. S. Phipps, L. E. Ratcliff, A´. R. Serrano, E. W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, and C.-K. Skylaris. J. Chem. Phys. 152 (2020) 174111 Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory. J. Dziedzic, A. Bhandari, L. Anton, C. Peng, J. C. Womack, M. Famili, D. Kramer, and C.-K. Skylaris. J. Phys. Chem. C. 124 (2020) 7860 |
Start Year | 2018 |
Title | Electrochemistry from first-principles in the grand canonical ensemble |
Description | Our developments for methods for electrochemistry simulations using large scale quantum mechanical calculations in the ONETEP program as part of the Faraday Institution Multiscale Modelling project. This is the first time when quantum atomistic simulations at a large-scale (hence the ONETEP program for linear-scaling simulations of complex systems) have been coupled with an electrochemical environment such as electrolyte and potential control in order to charge electrodes. These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault Systemes |
IP Reference | |
Protection | Trade Mark |
Year Protection Granted | 2021 |
Licensed | Yes |
Impact | These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault Systemes. Academic users can obtain ONETEP and these developments for free, as an open source code. |
Title | CASTEP |
Description | CASTEP is a leading code for calculating the properties of materials from first principles. Using density functional theory, it can simulate a wide range of properties of materials proprieties including energetics, structure at the atomic level, vibrational properties, electronic response properties etc. |
Type Of Technology | Software |
Year Produced | 2018 |
Open Source License? | Yes |
Impact | The development by the Skylaris group in Southampton in collaboration with Dr Lucian Anton of Cray UK Ltd, of a more computationally efficient implementation of the solvent model of ONETEP and the porting of the model also in the CASTEP code. In particular it enabled testing the library in a hardware and software environment typical of the kinds of materials science workloads that the library is designed for. |
URL | http://www.castep.org/ |
Title | Conquest linear scaling DFT code |
Description | Bowler's group at UCL actively develop the linear scaling DFT code, Conquest in collaboration with researchers from UCL, Bordeaux and Japan. |
Type Of Technology | Software |
Year Produced | 2019 |
Open Source License? | Yes |
Impact | The MMM Hub was used to test significant developments (multisite support functions and supercell optimisation) and bug fixes which required larger computational resources due to the size of the simulation cell. |
URL | http://www.order-n.org/ |
Title | ONETEP code |
Description | ONETEP (Order-N Electronic Total Energy Package) is a linear-scaling code for quantum-mechanical calculations based on density-functional theory. |
Type Of Technology | Software |
Year Produced | 2017 |
Impact | Enable new applications to light-energy-harvesting molecules, materials for flexible and cheap organic photovoltaics, and new classes of nanostructured optoelectronic device. |
URL | https://www.onetep.org/Main/HomePage |
Title | The ONETEP linear-scaling density functional theory program |
Description | Our developments for methods for electrochemistry simulations using large scale quantum mechanical calculations in the ONETEP program as part of the Faraday Institution Multiscale Modelling project. This is the first time when quantum atomistic simulations at a large-scale (hence the ONETEP program for linear-scaling simulations of complex systems) have been coupled with an electrochemical environment such as electrolyte and potential control in order to charge electrodes. These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). Our developments are made available to commercial users of the ONETEP code which is marketed by BIOVIA/Dassault systemes. ONETEP is available to academic users free of charge, as an open source software. |
Type Of Technology | Software |
Year Produced | 2022 |
Impact | These developments provide a unique new platform for electrochemistry simulations (e.g. batteries, fuel cells, electrocatalysis). We are completing a high impact application paper on these developments with simulations which allow us to determine the conditions under which Li deposition happens on the anodes of Li-ion batteries, which is a known degradation pathway, which will allow in the future the development of batteries with extended lifetime. |
URL | http://www.onetep.org |
Description | MMM Hub Conference & User Meeting 2019 |
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 | The 2nd International Hub Conference and User Meeting was held in September 2019, attracting over 120 delegates, around half of whom submitted posters highlighting research facilitated by Thomas. Members from all Hub partner organisations as well and UKCP and MCC members attended the event, helping to build a community around Thomas, improving cohesion in the UK's materials modelling community. |
Year(s) Of Engagement Activity | 2019 |
URL | https://www.thomasyoungcentre.org/events/materials-molecular-modelling-hub-conference-and-user-meeti... |
Description | MMM Hub Conference 2018 |
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 | In September 2018 the MMM Hub held its inaugural annual conference at UCL.The aims of the conference were: i) to celebrate the world-class science taking place at the centre; ii) to increase cohesion across the UK modelling community; and iii) to encourage discussion around the latest HPC technology, and the future of HPC and materials modelling. The conference attracted an impressive line-up of prominent international and UK based speakers, with over 100 people joining in the discussion about recent successes and the future prospects for HPC and materials modelling. A theme picked up by several speakers was the role that research software engineers have to play in supporting cutting edge computational research, with the diversification of architectures used in scientific computing in particular presenting both an opportunity and a challenge requiring investment in new and refactored software. Conference participants were also able to meet the team who support Thomas at a 'pop-up' helpdesk, where they were encouraged to ask any questions they had about the machine. Enquiries included areas such as data storage, usage, and compiler and software questions. Conference feedback from users was positive: "The HPC Helpdesk was a really good idea as I could discuss software implementation in person and the IT professionals were really helpful". Sponsors of the event included Lenovo, Intel, OCF, UKCP and MCC. |
Year(s) Of Engagement Activity | 2018 |
URL | https://www.thomasyoungcentre.org/events/mmm-hub-conference-2018/ |
Description | MMM Hub Launch: Accelerating Materials & Molecular Modelling |
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 | The launch of the new Tier 2 supercomputer Materials and Molecular Modelling Hub (MMM Hub), co-hosted by The Thomas Young Centre (TYC) and The Science and Engineering South Consortium (SES) was held at UCL in London in September 2017. The event was designed to raise awareness amongst the entire UK Materials and Molecular Modelling community of the accessibility and capabilities of this new UK-wide High Performance Computing Hub. |
Year(s) Of Engagement Activity | 2017 |
URL | https://www.thomasyoungcentre.org/events/the-mmm-hub-accelerating-materials-and-molecular-modelling/ |
Description | MMM Hub introductory session for new users |
Form Of Engagement Activity | Participation in an activity, workshop or similar |
Part Of Official Scheme? | No |
Geographic Reach | Regional |
Primary Audience | Postgraduate students |
Results and Impact | Around 30 users of the MMM Hub attended an introductory session on the facility. The event ran out of MMM Hub partner Brunel University London. |
Year(s) Of Engagement Activity | 2020 |
Description | UKCP annual meeting -- invited talk |
Form Of Engagement Activity | A talk or presentation |
Part Of Official Scheme? | No |
Geographic Reach | National |
Primary Audience | Professional Practitioners |
Results and Impact | Invited talk on current developments in the ONETEP code in Southampton, focusing on the development of the new electrolyte model |
Year(s) Of Engagement Activity | 2019 |