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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 9 of 419 Results
Project Title In-vivo mechanisms of new glutamatergic antidepressants in humans and animal models of depression
Project Code HPC_11_00362
Principal Investigator Dr Andrew Harkin
Start Date 2011-10-01
End Date 2014-09-29
Abstract A novel glial ablation based animal model of depression will be assessed using MRI techniques and standard behavioural tests of depression and anxiety. An astrocyte specific toxin (L-Aminoadipic Acid) will be used to induce depressive like behaviour in rats. The effect of the administration of this glial toxin will then be accessed via standardised behavioural tests including the Porsolt behavioural despair test, saccharin preference test, as well as open field and elevated plus maze. Recent evidence suggests that neurovascular blood flow is mediated by glial regulation of cerebral microvasculature. Recent advances in magnetic resonance imaging (MRI) have enabled measurement of cerebral blood flow (CBF) using contrast agent free approaches such as bolus tracking arterial spin labelling (btASL). We will use this method as well as structural MRI imaging and a novel T1 and T2 relaxometry based method for determination of inflammatory activation to acquire neuro-imaging markers for this model. These markers may then be used at a later date to assess novel glutamatergic anti-depressants such as S-Ketamine. They may also be useful in a clinical setting to enable us to identify altered cerebral blood perfusion caused by loss of glial cells from the frontal cortex as well as the associated structural changes. Hence the aims of this study are 1.To assess the ability of a novel astrocyte specific toxin to induce depressive like behaviours in animals. 2. To use this model to gather neuro-imaging markers. 3. To observe the effect of loss of pre-frontal cortex glia on regional blood flow as characterised by btASL. 4. To use this model and this imaging data to help further elucidate the action of novel anti-depressant S-Ketamine.
Project Title The Effect of Divalent Dopants on the Oxygen Storage Capacity and Catalytic Reactivity of CeO2
Project Code HPC_11_00361
Principal Investigator Prof Graeme Watson
Start Date 2011-09-07
End Date 2012-09-07
Abstract Ceria (CeO2) is recognised as a key material in modern heterogeneous catalysis, both as a support and as a catalyst itself. Its efficacy is in part due to its high oxygen storage capacity, which results from the relatively facile reduction of Ce(IV) to Ce(III) upon the formation of oxygen vacancies. The incorporation of divalent noble metals such as Pt and Pd into the ceria lattice to form Ce1−xMxO2 is seen to improve ceria’s reducibility by creating weakly or undercoordinated oxygen ions which are more easily removed than those in pure ceria. Density functional theory calculations (with the +U correction to account for on-site Coulombic interactions) will be performed on bulk and the low index surfaces of ceria doped with a range of divalent ions to ascertain how the dopant size, coordination environment, and electronic structure affect oxygen storage capacity, reducibility, and catalytic reactivity and selectivity.
Project Title Glassy lithium-ion conductors
Project Code HPC_11_00360
Principal Investigator Prof Graeme Watson
Start Date 2011-09-07
End Date 2012-09-07
Abstract Secondary lithium-ion batteries have aided the portable electronics revolution during the past two decades because they store much higher energy per unit weight or volume compared to rechargeable battery systems. For this reason, lithium ion batteries are now also being intensively pursued for transportation applications. However, cost, safety, cycle life, energy ad power density are some of the major issues in successfully adopting the lithium ion battery technology for transportation and energy storage purposes and these are, in turn, linked to the electrode and electrolyte materials used. In this work, we propose to study the conduction mechanism of SiS2-Li2S, one of the most promising electrolytes for all-solid state lithium secondary batteries. We plan to use state-of-the-art Density Functional Theory to get a preliminary understanding of the factors affecting Li-ion conduction in this material. Then, we will use these calculations to parameterize interionic potentials for SiS2-Li2S and we will perform extensive Molecular Dynamics simulations to elucidate and further understand the conduction mechanism of this system. Special focus will be dedicated to those factors (different cations, addition of a network modifier, etc) which are know to affect the conductivity of SiS2-Li2S.
Project Title Glassy lithium-ion conductors
Project Code HPC_11_00359
Principal Investigator Prof Graeme Watson
Start Date 2011-09-07
End Date 2012-09-07
Abstract Secondary lithium-ion batteries have aided the portable electronics revolution during the past two decades because they store much higher energy per unit weight or volume compared to rechargeable battery systems. For this reason, lithium ion batteries are now also being intensively pursued for transportation applications. However, cost, safety, cycle life, energy ad power density are some of the major issues in successfully adopting the lithium ion battery technology for transportation and energy storage purposes and these are, in turn, linked to the electrode and electrolyte materials used. In this work, we propose to study the conduction mechanism of SiS2-Li2S, one of the most promising electrolytes for all-solid state lithium secondary batteries. We plan to use state-of-the-art Density Functional Theory to get a preliminary understanding of the factors affecting Li-ion conduction in this material. Then, we will use these calculations to parameterize interionic potentials for SiS2-Li2S and we will perform extensive Molecular Dynamics simulations to elucidate and further understand the conduction mechanism of this system. Special focus will be dedicated to those factors (different cations, addition of a network modifier, etc) which are know to affect the conductivity of SiS2-Li2S.
Project Title Resting-state connectivity deficits associated with impaired inhibitory control in children at-risk for psychosis
Project Code HPC_11_00358
Principal Investigator Dr Hugh Garavan
Start Date 2011-09-06
End Date 2011-12-01
Abstract This study investigated intrinsic functional connectivity (iFC) during resting-state fMRI (rs-fMRI) in 11 youths at-risk for psychosis (aged 11-13) compared to 14 age and gender-matched controls. Seed regions of interest (ROIs) were identified on the basis of a previous task-based neuroimaging study performed in this at-risk sample, which showed reduced fronto-temporal activity on a response inhibition GO/NOGO task. At-risk children exhibited reduced intra-hemispheric iFC within the inferior frontal gyrus (IFG) and between the IFG and the anterior cingulate and striatum, relative to controls. Additional brain regions showing reduced connectivity in the at-risk group were between the anterior cingulate and claustrum and also between the precuneus and supramarginal gyrus. The at-risk group revealed increased long-range functional connectivity in contralateral brain regions between the superior frontal gyrus and claustum and also inferior frontal gyrus and lingual gyrus. Thus, the same regions that previously showed response inhibition-related hypofrontality show reduced local connectivity in the at-risk group compared to controls, suggesting that reduced intra-hemispheric connectivity may underlie the dysfunctional task-related activity. Moreover, these findings echo the disrupted patterns of aberrant functional organization of the frontal cortex previously found in patients with schizophrenia during rs-fMRI indicating their potential as early biomarkers of risk for the disease.
Project Title Computational Studies of Foam Structures and Drainage
Project Code HPC_11_00343
Principal Investigator Dr Stefan Hutzler
Start Date 2011-09-01
End Date 2012-10-01
Abstract Our numerical studies of foam drainage concern the modelling and interpretation of experimental data for liquid metal foams, produced and observed under conditions of microgravity. We are able to de- termine several key physical parameters of the liquid phase, including bulk surface tension and bulk viscosity. We examine the structure of confined and bulk ordered foams, and the response to wetting and perturbations. While the stability and energy of dry foams have been studied, wet foams (including the Weaire-Phelan) have not. As real foams found in experiment are wet, we hope to use these simulations to better understand real-world systems.
Project Title The Retinol Binding Protein System and Type 2 Diabetes
Project Code HPC_11_00342
Principal Investigator Dr Gemma Kinsella
Start Date 2011-09-01
End Date 2013-09-01
Abstract Retinol binding protein (RBP) is responsible for the transport and delivery of retinol (vitamin A) around the body. It is synthesised and released from the liver as a complex with a second protein transthyretin (TTR), a process which is under the control of dietary retinol. RBP then interacts with a receptor in the plasma membrane of virtually all cells, releasing its bound retinol to the transport part of the receptor activity. In this project we computationally study the interaction of small molecules with RBP and explore their potential role for treating Diabetes.
Project Title Computational Semantics of Metaphor
Project Code HPC_11_00341
Principal Investigator Prof Khurshid Ahmad
Start Date 2011-08-31
End Date 2013-08-31
Abstract In the past three decades the view of metaphor has been transformed from one of poetic idioms and literary flourishes, to a deeply psychological role undergirding a wide range of cognitive processes from categorical and analogical reasoning, similarity, concept combination, creativity, and lexical genesis. The pioneering work of George Lakoff and others [1] have given way to a number of complex questions concerning thought, language and their relationship to metaphor. Cognitivist researchers have since offered a a number of theoretical and experimental results concerning the structure, use, and comprehension of metaphor. This research surveys approaches to computational semantics as it relates to metaphor. The effort here is to join current theories of metaphor with emerging work in computational, corpus-based linguistics. Distributional models of semantics, such as LSA, BEAGLE, and Strupel will be surveyed in an attempt to computationally realise the unique, but complex semantics of metaphor.
Project Title Coupled simulations of heat flow and reaction rates in redox reactors
Project Code HPC_11_00340
Principal Investigator Prof Igor Shvets
Start Date 2011-08-24
End Date 2014-05-22
Abstract Thermo-chemical water splitting cycles using oxides as a redox pair is a promising pathway to producing renewable fuels. Heat flow and reaction rates are key to maximizing the efficiency of such cycles. Our computational work is aimed at simulating such reactors to calculate efficiency and thermal stress.