Support for the UKCP consortium
Lead Research Organisation:
Queen's University Belfast
Department Name: Sch of Mathematics and Physics
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.
Publications
Gu B
(2020)
Efficient ab initio calculation of electronic stopping in disordered systems via geometry pre-sampling: Application to liquid water.
in The Journal of chemical physics
Gu B
(2022)
Bragg's additivity rule and core and bond model studied by real-time TDDFT electronic stopping simulations: The case of water vapor
in Radiation Physics and Chemistry
Jagielski J
(2020)
Scalable photonic sources using two-dimensional lead halide perovskite superlattices
in Nature Communications
Katzen JM
(2020)
Strong Coupling of Carbon Quantum Dots in Plasmonic Nanocavities.
in ACS applied materials & interfaces
Li LH
(2018)
Asymmetric electric field screening in van der Waals heterostructures.
in Nature communications
McAllister M
(2019)
Solvation Effects on Dissociative Electron Attachment to Thymine.
in The journal of physical chemistry. B
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
| Description | (1) Radiation produces chemical modifications in biological systems, in particular bond breaks in DNA, that eventually lead to mutations and cell death. A mechanism that has been advocated for two decades now is dissociative electron attachment, by which a secondary electron y captured by a molecule and transfers its excess energy to a chemical bond, breaking it. Here we showed that, when this happens in a realistic environment, e.g. in water, then the probability of break is reduced due to the caging effect of the environment. Therefore, the medium protects DNA against radiation (JPCB 2019). (2) We have computed the electronic stopping power of protons in liquid water and water vapour. This is one of the key quantities in radiotherapies, that tells how much energy is absorbed by the tissue (JCP 2020). This is useful as input for radiation transport Monte Carlo codes like Geant4. (3) The performance of thermoelectric materials can be improved by nanostructuring, which reduces the thermal conductivity and increases the figure of merit and the efficiency. Here we have found (JPCM 2019) that in PbTe, the most popular thermoelectric for high-temperature applications, thermal conductivity can be reduced down to a 25% of the bulk value, by decreasing the size of grains. We have also shown that typical grain sizes observed in experiment behave like bulk. We have also found (PRM 2021) that voids in polycrystalline samples pinned at grain boundaries can arrest the motion of the latter, hence (meta)-stabilising the PbTe polycrystal against the single-crystal. This sheds light into a much broader problem, which is the stability of polycrystals in general. |
| Exploitation Route | The methodology used in JPCB 2019 can be used to study other DEA situations, in particular other bonds in DNA. These results show how can one protect DNA against radiation. Therefore, in the long run they can be used to explore strategies for damage mitigation. The methodology developed to compute electronic stopping power in disordered samples (JCP 2020) is expected to be useful to study other disordered and crystalline systems. |
| Sectors | Aerospace, Defence and Marine,Energy,Environment,Healthcare,Pharmaceuticals and Medical Biotechnology |
| Description | Enabling Smart Computations to study Space Radiation Effects |
| Amount | € 1,262,764 (EUR) |
| Funding ID | 776410 |
| Organisation | European Commission H2020 |
| Sector | Public |
| Country | Belgium |
| Start | 06/2018 |
| End | 05/2021 |
| Description | Thermoelectric efficiency of IV-VI and V2-VI3 materials driven near phase transitions |
| Amount | £1,900,000 (GBP) |
| Funding ID | SFI-DEL 15/1A/3160 |
| Organisation | Department for the Economy, Northern Ireland |
| Sector | Public |
| Country | United Kingdom |
| Start | 04/2016 |
| End | 03/2020 |
| Description | DNA Protection |
| Organisation | Nanjing University of Information Science and Technology (NUIST) |
| Country | China |
| Sector | Academic/University |
| PI Contribution | Training, supervision and discussion of results |
| Collaborator Contribution | Ab initio MD simulations of DNA damage in a realistic environment, including water and amino acids. |
| Impact | Phys. Chem. Chem. Phys., 2014, 16, 24350-24358 J. Phys. Chem. Lett., 2015, 6, 3091-3097 J. Phys.: Condens. Matter 2017, 29, 383001 J. Phys. Chem. B, 2019, 123, 1537 |
| Start Year | 2011 |