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Ongoing Research Projects supported by Research IT

Listing of project codes and abstracts, describing work undertaken which use the resources of the compute clusters hosted by the Research IT team.

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Showing 10 of 405 Results
Project Title Structure of concentrated ionic solutions and their response to magnetic fields
Project Code HPC_18_01047
Principal Investigator Prof John Coey
Start Date 2018-09-03
End Date 2022-01-03
Abstract Under the influence of a magnetic field, paramagnetic ionic solutions exhibit behaviour that indicate correlation. By analysing the electronic structure and dynamics of the molecule in solution, it is possible to gain valuable insight into solute-solvent interaction with which the observed phenomena could be explained.
Project Title iHEAR
Project Code HPC_18_01046
Principal Investigator Prof Mary Cannon
Start Date 2017-06-01
End Date 2022-05-31
Abstract Up to one fifth of young people have had the experience of psychotic symptoms, such as hearing voices or sounds when there is no-one around or seeing visions. We now know that young people who experience these symptoms are at increased risk of developing psychotic disorders in adulthood. We also know that these young people are at higher risk of a range of co-morbid disorders, such as depression and anxiety, and suicidal behaviours. On the other hand, many of these young people will remain well and, for them, the psychotic experiences were merely a transitory phenomenon. Childhood trauma is known to be associated with increased risk for psychotic symptoms and is a promising target for intervention. However, we do not yet know enough about what types or timing of stressors are involved in the pathogenesis of psychotic symptoms, nor the mechanism by which early life stress may lead to changes in brain structure and function resulting in symptoms such as hallucinations. We do not know which young people who report psychotic experiences are most at risk of adverse outcomes and will benefit from intervention. This ground-breaking, multi-disciplinary project sets out to address these issues by drawing together epidemiology, social science, anthropology and neuroscience, to devise a comprehensive programme of work examining the relationship between early life stress and psychotic symptoms among young people. Designed as three inter-related work packages, the iHEAR programme will exploit a large population-based cohort and will capitalise on my existing unique cohort of young people who were known to have experienced psychotic symptoms in childhood as they enter young adulthood. This iHEAR programme will result in new information which will allow the development of innovative interventions for young people to prevent or pre-empt severe mental illness in later life.
Project Title FERROVOLT
Project Code HPC_18_01045
Principal Investigator Prof Stefano Sanvito
Start Date 2018-11-28
End Date 2019-08-31
Abstract The goal of this project is to help find the rules for a domain-wall engineering that optimizes photovoltaic efficiency of potential future-generation ferroelectric solar cells. The material to be studied is BiFeO3 as the most promising photovoltaic ferroelectric material known. Does the photovoltaic effect in BiFeO3 occur at the domain walls or in the bulk? What does it take a domain-wall to conduct electrons? The project aims at establishing the necessary conditions for electric fields and electrical conductivity at ferroelectric domain walls. Since experimental evidence is inconclusive, state-of-the-art ab initio methods will be applied. Electric fields have a long spatial range, so we will go beyond the standard supercell approach to obtain the spatial gradient of the band structure at the domain wall, needed to obtain charge-carrier distributions and electric fields. The Green's-function method for electronic quantum transport will be used for this purpose because it is suitable for extended, non-periodic systems. We will obtain the electrical conductivity as a function of the domain-wall type, structure, and purity. Conclusions for the role of the domain walls in BiFeO3 will be generalized as far as possible in order to apply them to other ferroelectric semiconductors as well. The project is positioned where fundamental condensed-matter physics meets applied solar-cell research. It is expected to advance the frontier of knowledge in basic research and to lay the ground for further research on ferroelectric photovoltaics. It is a contribution to the efforts of the European Union to develop innovative solutions for a sustainable energy supply that help achieve independence of fossil energy. In addition, high-throughput screening and computational characterization for promising photovoltaic absorber materials is planned, including, but maybe not limited to, perovskites and related compounds.
Project Title Aviation noise reduction using acoustic metamaterials
Project Code HPC_18_01044
Principal Investigator Associate Professor Gareth Bennett
Start Date 2018-11-08
End Date 2020-01-01
Abstract This project aims to develop novel sound absorbing materials which are capable of high absorption in the sub-wavelength scale, specifically targetting the range of 50 - 1000 Hz. The designs are based on acoustically coupled resonant platelets with the shape and damping optimised to maximise the absorption spectrum in the targetted range. The project combines experimental, analytical and numerical work to optimise and validate the absorber designs. The numerical simulations are performed using Comsol multiphysics which allows the necessary coupling between solid mechanics, acoustics and thermoviscous acoustics.
Project Title Nonlinear dyanmics and fatigue analysis of offshore wind turbines
Project Code HPC_18_01043
Principal Investigator Ussher Asst Prof Breiffni Fitzgerald
Start Date 2016-09-01
End Date 2019-08-31
Abstract he PhD research project investigates the nonlinear dynamical behaviour of floating offshore wind turbines. For that purpose, the offshore wind turbine is modelled in MATLAB. The codes developed in MATLAB are used to predict the dynamic behaviour, identify critical metocean conditions that may lead to catastrophic vibrations in these structures, develop and investigate various control strategies to optimize dynamic response and investigate the fatigue life and reliability of these structures subjected to stochastic wind wave loads.
Project Title Cellular Signal Mobility
Project Code HPC_18_01041
Principal Investigator Assistant Professor Martina Kirchberger
Start Date 2018-10-15
End Date 2020-10-12
Abstract Using large amounts of cellular user data, we are determining measures of mobility and frequency of mobility in African and Asian countries. Geospatial models in R, primarily, will be used on user cellular microdata to determine their frequency of movements, locations, and other spatial modeling.
Project Title QoS optimisation for IoT Service Composition
Project Code HPC_18_01040
Principal Investigator Professor Siobhan Clarke
Start Date 2018-10-04
End Date 2018-12-31
Abstract The work that will be undertaken is to explore different QoS optimisation algorithms under various conditions in service composition. For instance, constantly changing QoS values of the service components in a composition plan.
Project Title Pilot of neuroimaging analysis
Project Code HPC_18_01039
Principal Investigator Professor Rhodri Cusack
Start Date 2018-11-01
End Date 2019-11-01
Abstract Evaluation of the cluster for neuroimaging analysis workloads. Access the TCIN cluster, to gather statistics on the data acquired at TCIN, for the MRI Management Committee.
Project Title Effect of van-der-Waals-forces on thermodynamic stability of layered hybrid perovskites
Project Code HPC_18_01038
Principal Investigator Research Fellow Sabine Koerbel
Start Date 2018-09-11
End Date 2019-06-30
Abstract PU4TP2 project : Effect of Van-der-Waals forces on thermodynamic stability of layered hybrid organic-inorganic perovskites (materials for photovoltaic absorbers). The goal is to find out if Van-der-Waals forces can explain why apparently the layered perovskites are more stable than the monolithic ones. The project requires to run DFT (density-functional theory) calculations with an already existing program (VASP), in order to compare the calculated stability of compounds including and excluding Van-der-Waals forces. Suitable for 1 student.
Project Title HurdlingOxoWall
Project Code HPC_18_01037
Principal Investigator Associate Prof Aidan McDonald
Start Date 2018-09-25
End Date 2019-09-25
Abstract The chemical, pharmaceutical, and materials industries rely heavily upon chemicals from oil and natural gas feed-stocks (saturated hydrocarbons) that require considerable functionalisation prior to use. Catalytic oxidative functionalisation (e.g. CH4 + [O] + cat. -> CH3OH), using first row transition metal catalysts, is potentially a sustainable, cheap, and green route to these high-commodity chemicals. However, catalytic oxidation remains a great modern challenge because such hydrocarbons contain remarkably strong inert C–H bonds that can only be activated with potent catalysts. We will take a Nature-inspired approach to designing and preparing powerful oxidation catalysts: we will interrogate the active oxidant, a metal-oxo (M=O) species, to guide our catalyst design. Specifically, we will prepare unprecedented Late first-row transition Metal-Oxo complexes (LM=O’s, LM = Co, Ni, Cu) that will activate the strongest of C–H bonds (e.g. CH4). This will be accomplished using a family of novel low coordinate ligands that will support LM=O’s. Due to their expected potent reactivity we will prepare LM=O’s under unique oxidatively robust, low-temperature conditions to ensure their stabilisation. The poorly understood factors (thermodynamics, metal, d-electron count) that control the reactivity of M=O’s will be thoroughly investigated. Based on these investigations LM=O reactivity will be manipulated and optimised. We expect LM=O’s will be significantly more reactive than any early transition metal-oxo’s (EM=O’s), because they will display a greater thermodynamic driving force for C–H activation. It is thus expected that LM=O’s will be capable of the activation of the strongest of C–H bonds (i.e. CH4). Driven by the knowledge acquired from these investigations, we will design and prepare the next generation of molecular oxidation catalysts - a family of late first-row transition metal compounds capable of catalysing hydrocarbon functionalisation under ambient conditions.