Support for the UKCP consortium
Lead Research Organisation:
University of Southampton
Department Name: Sch of Chemistry
Abstract
Abstracts are not currently available in GtR for all funded research. This is normally because the abstract was not required at the time of proposal submission, but may be because it included sensitive information such as personal details.
People |
ORCID iD |
| Chris-Kriton Skylaris (Principal Investigator) |
Publications
Aarons J
(2018)
Electronic annealing Fermi operator expansion for DFT calculations on metallic systems.
in The Journal of chemical physics
Aarons J
(2019)
Atom-projected and angular momentum resolved density of states in the ONETEP code
in Electronic Structure
Bhandari A
(2022)
Li nucleation on the graphite anode under potential control in Li-ion batteries
in Journal of Materials Chemistry A
Bhandari A
(2021)
Electrochemistry from first-principles in the grand canonical ensemble.
in The Journal of chemical physics
Bhandari A
(2020)
Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces.
in The Journal of chemical physics
Boschetto G
(2018)
Insights into the Charge-Transfer Mechanism of Organic Photovoltaics: Effect of Domain Size
in The Journal of Physical Chemistry C
Boschetto G
(2019)
How Does Polymorphism Affect the Interfacial Charge-Transfer States in Organic Photovoltaics?
in The Journal of Physical Chemistry C
Bradshaw RT
(2020)
The Role of Electrostatics in Enzymes: Do Biomolecular Force Fields Reflect Protein Electric Fields?
in Journal of chemical information and modeling
Bramley G
(2020)
Reconciling Work Functions and Adsorption Enthalpies for Implicit Solvent Models: A Pt (111)/Water Interface Case Study.
in Journal of chemical theory and computation
| Description | we are developing methods for large scale DFT calculations in metallic systems and methods for including the effect of solvents and electrolytes (the effect of the environment) |
| Exploitation Route | these methods are developed in the ONETEP software for linear-scaling (large scale) DFT calculations. ONETEP is available to academics. It is also marketed to industrial users via BIOVIA/Dassault Systemes |
| Sectors | Agriculture, Food and Drink,Chemicals,Energy,Environment,Pharmaceuticals and Medical Biotechnology |
| URL | http://www.onetep.org |
| 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. We are working on several application papers 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. |
| First Year Of Impact | 2021 |
| Sector | Chemicals,Energy |
| Impact Types | Economic |
| Description | Atomistic and multiscale simulations of next generation energy storage systems |
| Amount | £48,000 (GBP) |
| Organisation | Science and Technologies Facilities Council (STFC) |
| Sector | Public |
| Country | United Kingdom |
| Start | 10/2022 |
| End | 09/2026 |
| Description | Atomistic simulation methods for ion conduction in battery materials |
| Amount | £113,200 (GBP) |
| Funding ID | 18000055 Dassault Systemes BIOVIA EPSRC ICASE |
| Organisation | Dassault Group |
| Department | BIOVIA |
| Sector | Private |
| Country | United States |
| Start | 10/2019 |
| End | 09/2023 |
| Title | Battery electrolyte model parametrisation in the ONETEP code |
| 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). The model has been parametrised for a range of the solvents and electrolytes that are encountered in batteries as well as for the various kinds of reference electrodes such as the standard hydrogen electrode and the Li/Li+ electrode. |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2021 |
| Provided To Others? | Yes |
| Impact | 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. |
| URL | https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/biovia-material-studio-onetep.pdf |
| 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 | Hybrid atomistic-continuum electrolyte models |
| Description | Developments of continuum models (and associated software) for simulation of solvent and electrolyte within the ONETEP linear-scaling Density functional Theory (DFT) program. |
| IP Reference | |
| Protection | Trade Mark |
| Year Protection Granted | 2020 |
| Licensed | Yes |
| Impact | These developments are being exposed into the commercial versions of ONETEP that is marketed by BIOVIA Dassault Systemes. They are the first of their kind for allowing the modelling of electrolyte in atomistic quantum simulations and will enable much more realistic battery materials and interfaces simulations. They are also part of the ongoing transformation of ONETEP into the first fully featured atomistic platform for electrochemistry simulations. Apart from valuable fundamental understanding, simulation results from such methods can be used to parameterise higher scale (e.g. continuum) models in the hierarchy of multiscale simulations. These ONETEP developments are released within the Materials Studio graphical simulation environment of BIOVIA Dassault Systemes: https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/battery-materials/ https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/biovia-material-studio-onetep.pdf |
| Title | Linear-scaling hybrid exchange-correlation functionals |
| Description | Developments of very accurate so-called hybrid exchange correlation functionals for simulation of strongly correlated materials (such as metal oxides, as in cathode electrodes in batteries) within the ONETEP linear-scaling Density functional Theory (DFT) program. |
| IP Reference | |
| Protection | Trade Mark |
| Year Protection Granted | 2020 |
| Licensed | Yes |
| Impact | These developments are being exposed into the commercial versions of ONETEP that is marketed by BIOVIA Dassault Systemes. They are the first of their kind for allowing the modelling of cathode electrode materials in atomistic quantum simulations and will enable much more realistic battery materials and charge transport simulations. They are also part of the ongoing transformation of ONETEP into the first fully featured atomistic platform for electrochemistry simulations. Apart from valuable fundamental understanding, simulation results from such methods can be used to parameterise higher scale (e.g. continuum) models in the hierarchy of multiscale simulations. These ONETEP developments are released within the Materials Studio graphical simulation environment of BIOVIA Dassault Systemes: https://www.3ds.com/products-services/biovia/products/molecular-modeling-simulation/biovia-materials-studio/battery-materials/ https://www.3ds.com/fileadmin/PRODUCTS-SERVICES/BIOVIA/PDF/biovia-material-studio-onetep.pdf |
| Title | New website for the ONETEP linear-scaling DFT software |
| Description | The old website of the code (www.onetep.org) was outdated. A modern, more presentable and functional website has been developed. The website is focused on displaying the code capabilities and has sections with content and examples specific to the different user and developer communities that are interested in large-scale DFT. |
| Type Of Technology | Webtool/Application |
| Year Produced | 2022 |
| Open Source License? | Yes |
| Impact | We have seen an increase in the number of academic ONETEP licenses and comments on the ONETEP mailing list since the new website became active. |
| 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 | Invited talk at company: "Charging electrodes in electrolyte: simulations with linear-scaling DFT " |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | Talk for a company (Happy Electron) that works on battery technologies |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://he.co/ |
| Description | Invited talk at international conference. Title of talk: "Methods for large-scale DFT calculations on materials interfaces for clean energy technologies" |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | Invited talk at the Pacifichem 2021 biennial conference |
| Year(s) Of Engagement Activity | 2021 |
| URL | https://pacifichem.org/ |
| Description | Invited talk at the BIOVIA Dassault Systemes annual User Group Meeting |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | Invited talk at the BIOVIA Dassault Systemes annual User Group Meeting, to inform the industrial users and demonstrate our new developments in the ONETEP code for electrochemistry simulations, before their commercial release. |
| Year(s) Of Engagement Activity | 2020 |
| Description | Methods for electrochemistry simulations of metallic systems within a local orbital linear-scaling DFT framework (at Telluride Science Research Centre) |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Professional Practitioners |
| Results and Impact | This was an invited talk at the Telluride Science Research Centre (TSRC), Colorado USA, attended by world-leading academics in the development and application of electronic structure atomistic simulation methods. |
| Year(s) Of Engagement Activity | 2022 |
| Description | ONETEP coding retreat (20-22 Sept 2022) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | This 3-day workshop took place between 20 and 22 September 2022 at STFC RAL, in Harwell. The participants were developers, from all levels of experience, which were trained how to develop code in ONETEP through achieving pre-set development goals. The event was supported by CCP9. |
| Year(s) Of Engagement Activity | 2022 |
| Description | ONETEP user training (13 January 2023) |
| Form Of Engagement Activity | Participation in an activity, workshop or similar |
| Part Of Official Scheme? | No |
| Geographic Reach | National |
| Primary Audience | Professional Practitioners |
| Results and Impact | This one-day ONETEP training event took place at the Rutherford Appleton Laboratory (RAL) for members of the DIAMOND light source, the ISIS neutron and muon source and the Rosalind Franklin Institute (RFI). After some introduction to the code the participants set up simple ONETEP calculations, with the help of the tutors, on their scientific problems. The event was supported by CCP9. |
| Year(s) Of Engagement Activity | 2023 |
| 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 |