The UK Car-Parrinello HEC 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.
Organisations
People |
ORCID iD |
| Chris-Kriton Skylaris (Principal Investigator) |
Publications
Anwar N
(2023)
Linear-scaling density functional theory (DFT) simulations of point, Frenkel and Schottky defects in CeO2
in Computational Materials Science
Anwar N
(2024)
Large-scale density functional theory simulations of defects and hydrogen incorporation in PuO 2
in Physical Review B
Bhandari A
(2024)
Mechanisms of Li deposition on graphite anodes: surface coverage and cluster growth
in Journal of Materials Chemistry A
Costley-Wood L
(2023)
Towards the Operational Window for Nitridic and Carbidic Palladium Nanoparticles for Directed Catalysis
in ChemCatChem
Demeyere T
(2024)
A Comparison of Modern Solvation Models for Oxygen Reduction at the Pt(111) Interface
in The Journal of Physical Chemistry C
Demeyere T
(2025)
Bridging Oxide Thermodynamics and Site-Blocking: A Computational Study of ORR Activity on Platinum Nanoparticles
in ACS Catalysis
Frost W
(2024)
Towards MnN as a replacement for IrMn.
in Scientific reports
Gibbon C
(2023)
Using molecular dynamics to simulate realistic structures of nitrocellulose of different nitration levels.
in Physical chemistry chemical physics : PCCP
Holland J
(2023)
A Workflow for Identifying Viable Crystal Structures with Partially Occupied Sites Applied to the Solid Electrolyte Cubic Li7La3Zr2O12.
in The journal of physical chemistry letters
| Description | The availability of the HEC UKCP, and the developments on the ONETEP large-scale DFT code we have done as a result, have allowed us to do simulations in cutting edge technological areas such as processes of degradation of battery materials during operational conditions and mitigation strategies. Another area of active research where we have contributed with our developments is in catalysis where we have simulated and identified palladium carbide nanoparticles for selective hydrogenation of alkynes and also platinum nanoparticle catalysts for proton exchange membrane hydrogen fuel cells. |
| Exploitation Route | Our findings are of direct industrial relevance. For example the hydrogen fuel cell catalyst simulations are done in collaboration with Johnson Matthey. The battery materials simulations are done within the Faraday Institution Multiscale Modelling project where we are in contact with experimental manufacturing and testing of batteries. |
| Sectors | Aerospace Defence and Marine Chemicals Energy |
| URL | http://onetep.org |
| Description | Our findings are of direct industrial relevance. For example the hydrogen fuel cell catalyst simulations are done in collaboration with Johnson Matthey. The battery materials simulations are done within the Faraday Institution Multiscale Modelling project where we are in contact with experimental manufacturing and testing of batteries. |
| First Year Of Impact | 2025 |
| Sector | Chemicals,Energy,Manufacturing, including Industrial Biotechology |
| Impact Types | Economic |
| Title | Digital SEI model |
| Description | We are developing a computational model of the Solid-Electrolyte Interphase (SEI) which is a very complex and not well understood component, essential for the operation of the Li-ion batteries and also involved in degradation processes over time. For this we are combining experimental input from the Faraday Institution Degradation project and large-scale DFT and DFTB simulations from the ONETEP linear-scaling program. This will be a valuable asset to all researchers working on batteries that will lead to improved materials for batteries. |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| Impact | Model is under development so it has not been used yet for predictions |
| Title | Multiscale coupling of atomistic simulations with higher scale models for batteries |
| Description | We are developing appropriate parametrisations and workflows to link large length and time-scale atomistic DFTB simulations with the ONETEP program to DFN simulation models for batteries such as in the PyBAMM program. |
| Type Of Material | Computer model/algorithm |
| Year Produced | 2024 |
| Provided To Others? | Yes |
| Impact | The model is currently under development and we are focusing on predicting diffusion coefficients from atomistic simulations to be used in PyBAMM simulations. A unique strength of this approach is that it can be applied to virtually any material overcoming the lack of experimentally available parameters. |
| Description | ONETEP calculations on metallic nanoparticles: applications in catalysis |
| Form Of Engagement Activity | A talk or presentation |
| Part Of Official Scheme? | No |
| Geographic Reach | International |
| Primary Audience | Industry/Business |
| Results and Impact | This was an invited seminar by BIOVIA / Dassault Systemes to showcase to industrial researchers cutting edge simulations in catalysis with the ONETEP linear-scaling DFT code we develop. There was much interest in questions after the talk the feedback was very positive. |
| Year(s) Of Engagement Activity | 2023 |