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
Attaccalite C
(2013)
Nonlinear optics from an ab initio approach by means of the dynamical Berry phase: Application to second- and third-harmonic generation in semiconductors
in Physical Review B
Cai Q
(2017)
Raman signature and phonon dispersion of atomically thin boron nitride.
in Nanoscale
Cai Q
(2019)
High thermal conductivity of high-quality monolayer boron nitride and its thermal expansion.
in Science advances
Chu X
(2018)
Direct Covalent Chemical Functionalization of Unmodified Two-Dimensional Molybdenum Disulfide
in Chemistry of Materials
Dadgar A
(2018)
Strain Engineering and Raman Spectroscopy of Monolayer Transition Metal Dichalcogenides
in Chemistry of Materials
Dinh P
(2017)
Nanoscale Insights into Ion-Beam Cancer Therapy
Edelberg D
(2019)
Approaching the Intrinsic Limit in Transition Metal Diselenides via Point Defect Control.
in Nano letters
Falin A
(2017)
Mechanical properties of atomically thin boron nitride and the role of interlayer interactions
in Nature Communications
Ferguson M
(2019)
Insights into mechanochemical reactions at the molecular level: simulated indentations of aspirin and meloxicam crystals.
in Chemical science
| Description | This award provides computer time in the ARCHER national facility, through the UKCP consortium. The nature of the research carried out is quite varied, but always under the heading of computer modelling at the atomic scale. Simulations have or are being conducted in the following areas: 1) optical properties of 2-D materials, 2) irradiation of materials and biological matter, 3) mechanochemical reactions and porous liquids, and 4) Energy materials. Below are described the main achievements to the date. 1) (M. Gruening) Real-time simulations of laser-matter interaction to obtain nonlinear optical properties (e.g. second and third harmonic generation -- SHG/THG) of novel 2-dimensional materials. Research confirmed the experimental finding that 2D transition metal dichalcogenides have very strong SHG (e.g. Scientific reports 4, 5530 (2014)), 2-3 order of magnitude larger than common nonlinear crystals. Note that the experimental determination of SHG of 2D material is non-trivial as several assumptions need to be made to deduce the absolute SHG from the measured SHG relative to the dielectric substrate (PRB 2013, 2014). 2) (J. Kohanoff) It was shown that the dissociative electron attachment cross section of biomolecules (DNA components), i.e. the probability that they will break by capturing an electron, increases significantly (a factor of 6) when they are in an aqueous environment, as it happens in vivo (JCP 2014). It was also shown that there are a range of protection mechanisms against DNA damage, namely the scavenging role of amino acids (PCCP 2014) and the stabilising role of protonation (JPCLett 2015). Simulations of the dynamics of nucleotides under shock wave conditions due to ion irradiation (JCP 2019), and after electron attachment (JPCB 2019), showed that the aqueous environment also plays a protective tole by helping reunite the fragments after a break. A large part of this work, and some unpublished material, were published in a review paper (JPCM 2017). We continued, from a previous grant, the study of the irradiation of amorphous solid water by Carbon ions, in an attempt to understand the dynamics of the formation of organic molecules in the cosmic environment. In this case, we have shown the formation of relatively complex species like HC(OH)_2 that require the intervention of two water molecules, what is not possible in the gas phase and requires the icy environment (JPCA 2014). Within the context of a Royal Society grant, we elucidated the role of Mg dopants in the thermoluminescent response of LiF:(Mg,Ti) radiation detectors (JPCM 2019). We were involved in the DISTINCTIVE UK Consortium on nuclear decommissioning, where we collaborated with NNL and Sellafield. Here we studied hydrogen production in MgOH arising in legacy ponds (C. Johnston, PhD thesis, QUB) and radiolytic processes in cement (Cement and Concrete Research, 2018).. 3) (J. Kohanoff) Within the associated EC-funded RISE project ENACT, two themes have been using computer time from the present award. In Mechanochemistry we investigated the mechanisms by which co-crystallisation of two pharmaceutical crystals happens due to the injection of mechanical energy (Chem. Sci 2019, M. Ferguson, PhD thesis, QUB). The first large-scale simulations of the process have shown the exchange of material between two nanocrystals. In Porous Liquids investigated the ability of Cooper cages, which are molecules with an intrinsic cavity, to absorb a variety of gases. We succeeded in extracting a number of useful trends as a function of size and shape of the guest molecules (S. Osborne, PhD thesis, QUB). 4) (E. Santos) Within the context of Energy Materials, we investigated: a) layered materials and their interactions with organic molecules, substrates, and surface reconstructions induced by electronic excitation; b) the effect of doping elements on the electronic structure of transition metal diachalcogenides (NanoLett 2019) and their synthesis via exfoliation (ACS Nano 2018); c) EELS and dielectric response calculations for oxides and interfaces; (d) thermal conductivity and thermal expansion of 2D materials (Sci. Adv. 2019); (e) Ultrahigh current catalysts for hydrogen evolution (Nature Mat. 2019). |
| Exploitation Route | The methods developed for non-linear optical properties of materials are still under development. In the future it will be released as functionality in the code Open-license (GPL) code YAMBO (http://www.yambo-code.org/), thus reaching a significant community of researchers, particularly through the European Theoretical Spectroscopy Facility (http://www.etsf.eu/). Understanding the microscopic mechanisms of DNA radiation damage is particularly relevant within the context of radiotherapies, and also in the assessment of dangers posed by radiation to living creatures. For example, harnessing the full potential of various types of radiation with minimal collateral damage requires a molecular-level understanding, which depends on the particular source of radiation. The same methodology can be used to study any situation in which excess electrons or electron-holes are generated by irradiation, e.g. irradiated materials in the nuclear industry, dosimeters, etc. The many theoretical-experimental studies conducted in 2-D materials, and published in high profile journals, are expected to make an impact in the nanoelectronics and the energy agenda. Modelling and simulation were used to underpin the physico-chemical mechanisms at the origin of the experimental observations. While specific devices are still some way away, one can envisage the development of improved catalysts, displays, solar cells, thermoelectrics, etc. |
| Sectors | Electronics,Energy,Environment,Healthcare,Pharmaceuticals and Medical Biotechnology |
| URL | https://titus.phy.qub.ac.uk/category/research-themes/ |
| Description | The DNA Radiation Damage project has led to the formation of the Centre for Advanced and Interdisciplinary Radiation Research (CAIRR) at Queen's University Belfast. CAIRR's remit is to investigate novel radiotherapies and bring them up to the clinical stage. CAIRR has finished its cycle, and has now ceased to exist. |
| First Year Of Impact | 2016 |
| Sector | Healthcare |
| Impact Types | Societal |
| Description | H2020 - RISE |
| Amount | € 670,500 (EUR) |
| Funding ID | 643998 |
| Organisation | European Commission |
| Sector | Public |
| Country | European Union (EU) |
| Start | 01/2015 |
| End | 12/2018 |
| Description | Irradiated sludges |
| Amount | £71,367 (GBP) |
| Organisation | National Nuclear Laboratory |
| Sector | Public |
| Country | United Kingdom |
| Start | 10/2014 |
| End | 03/2018 |
| Description | Newton Advanced Fellowship |
| Amount | £100,500 (GBP) |
| Funding ID | NA150212 |
| Organisation | The Royal Society |
| Sector | Charity/Non Profit |
| Country | United Kingdom |
| Start | 08/2015 |
| End | 08/2018 |
| 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 |
| Description | R-matrix |
| Organisation | University of Nebraska-Lincoln |
| Country | United States |
| Sector | Academic/University |
| PI Contribution | Determination of structure and electronic spectrum of microsolvated molecules |
| Collaborator Contribution | Computation of dissociative electron attachment cross sections |
| Impact | Journal of Chemical Physics, 140, pp. 184313- (12 May 2014) |
| Start Year | 2012 |