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.
Organisations
People |
ORCID iD |
| Chris-Kriton Skylaris (Principal Investigator) |
Publications
Albaugh A
(2016)
Advanced Potential Energy Surfaces for Molecular Simulation.
in The journal of physical chemistry. B
Broadbridge M
(2016)
Forcing of the overturning circulation across a circumpolar channel by internal wave breaking
in Journal of Geophysical Research: Oceans
Dziedzic J
(2016)
TINKTEP: A fully self-consistent, mutually polarizable QM/MM approach based on the AMOEBA force field.
in The Journal of chemical physics
Dziedzic J
(2019)
Mutually polarizable QM/MM model with in situ optimized localized basis functions.
in The Journal of chemical physics
Ellaby T
(2018)
Ideal versus real: simulated annealing of experimentally derived and geometric platinum nanoparticles.
in Journal of physics. Condensed matter : an Institute of Physics journal
Holland J
(2022)
Ab initio study of lithium intercalation into a graphite nanoparticle
in Materials Advances
Phipps MJ
(2016)
Energy Decomposition Analysis Based on Absolutely Localized Molecular Orbitals for Large-Scale Density Functional Theory Calculations in Drug Design.
in Journal of chemical theory and computation
Verga LG
(2016)
Effect of graphene support on large Pt nanoparticles.
in Physical chemistry chemical physics : PCCP
| Description | New more accurate ways of computing free energies of binding of drugs to proteins (applications to drug optimisation, in collaboration with Boehringer Ingelheim) and new large-scale simulations of catalysis -related processes on metallic nanoparticles (with applications to fuel cells -- in collaboration with Johnson Matthey) -- for the first time we were able to simulate nanoparticle catalysts of realistic shape and size, in direct comparison with experimental observations. This whole new level of simulation was enabled by the availability and access to the UK national supercomputer ARCHER, via the UKCP consortium (this grant). |
| Exploitation Route | Pharmaceutical companies will use our new simulation paradigms to improve their computational drug design processes. Materials and catalysis companies will adopt our simulation examples to guide their design of better catalysts for fuel cells or car catalysts, for example. |
| Sectors | Agriculture, Food and Drink,Chemicals,Energy,Environment,Healthcare,Pharmaceuticals and Medical Biotechnology |
| Description | Industrial collaborations with (each of these companies co-funds a PhD student in the group of Prof Skylaris): 1) Boehringer Ingelheim (Application of linear-scaling DFT with ONETEP to drug design) Energy decomposition analysis approaches and their evaluation on prototypical protein-drug interaction patterns. M. J. S. Phipps, T. Fox, C. S. Tautermann and C.-K. Skylaris, Chem. Soc. Rev. 44 (2015) 3177-3211 2) Johnson Matthey (Simulations of metallic nanoparticles for industrial catalysis applications) 3) Merck (Simulation of materials for organic photovoltaics) Linear-scaling density functional simulations of the effect of crystallographic structure on electronic and optical properties of fullerene solvates. Hong-Tao Xue, Gabriele Boschetto, Michal Krompie, Graham E. Morse, Fu-Ling Tang and Chris-Kriton Skylaris. Accepted for publication in Phys. Chem. Chem. Phys. 2017 Important applications in the area of energy, such as fuel cells or car exhaust catalysts, depend on efficient catalysts for their operation. These catalysts consist of nanoparticles of precious metals, such as platinum. It is important to understand the chemical processes taking place during catalysis on these nanoparticles in order to optimise their shape and size so that we can reduce the amount of precious metal that is used. This would make large-scale commercial application of such catalysts more economically viable, for example in emerging technologies such as hydrogen-powered cars. We are currently examining the initial stage of catalytic processes of this type which consists of adsorption of molecules on the surface of the nanoparticle. Previous work in this area has been limited by the sizes of nanoparticles that could be simulated, which consisted typically of tens of atoms, while nanoparticles in real applications are much larger. Thanks to ARCHER and the capabilities of the ONETEP program for large-scale first principles quantum mechanical calculations on metallic systems we are able for the first time to model metallic nanoparticles of sizes (~1000 atoms) which are approaching the sizes used in real applications. As we advance further in this project our aim is to study the entire catalytic system (nanoparticle and its support) and provide understanding that will be useful in the design of better catalysts, by our collaborators in Johnson Matthey. |
| First Year Of Impact | 2014 |
| Sector | Chemicals,Digital/Communication/Information Technologies (including Software),Healthcare,Pharmaceuticals and Medical Biotechnology |
| Impact Types | Economic |
| 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 | 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 |