Properties of Transition Metal Complexes on Gold Substrates

Professor Werner Hofer, University of Newcastle
Transition metal complexes adsorbed onto gold substrates exhibit many electronic and spin-related properties. Such as: Kondo resonances, spin-flip excitations and phonon excitations. Understanding this behaviour is an essential first step towards spintronics and molecular electronics. In this work, we study complex magnetic processes in these systems using noncollinear spin-polarized density functional theory and compare results with other experiments.

Shelter and Escape in the Event of a Release of CO2 from CCS Infrastructure (S-Cape)

Dr Ben Wetenhall, Newcastle University
To produce an indoor shelter model which will account for both wind and buoyancy driven CO2 ventilation into a building following the release of CO2 from a pipeline. The model will be used as part of a Quantitative Risk Assessment. To produce an indoor shelter model which will account for both wind and buoyancy driven CO2 ventilation into a building a Computational Fluid Dynamics (CFD) model will be validated against experimental test data. The CFD model will be used to validate an indoor shelter model against further CO2 ingress scenarios.

Dynamics of liquid evaporation with applications in manufacturing and cooling

Dr Mark Wilson, University of Leeds
Liquid droplets are a crucial part of many industrial processes such as 3D printing, sprays, and in the manufacturing of hi-resolution displays. In contrast to the seemingly simple behaviour of water droplets in everyday life, the evaporation and drying dynamics of droplets of industrial liquids is very complex and involves many interacting physical mechanisms. This project is developing computer models of this complex behaviour to enable understanding and optimisation of these processes. The focus is on how arrays of multiple droplets simultaneously evaporating in proximity to each other mutually influence the drying dynamics, and particularly the uniformity and quality of the solid products deposited on surfaces. The simulations will guide experimental developments.

Modeling of Micro structure evolution in engineering materials

Dr Hemantha Kumar Yeddu, Newcastle University
This project deals with three-dimensional modelling of the microstructure evolution in engineering materials, such as Titanium, Aluminium, Zirconium, etc. The microstructure of a material decides its mechanical properties and hence it is essential to understand how the microstructure develops during the materials processing stages as well as under different thermo-mechanical conditions. The knowledge of the microstructure evolution will allow us to tailor the materials processing stages in order to achieve desired microstructure and properties that can lead to the design of new advanced engineering materials.

Towards the design of Lipid Polymer Hybrid Nanoparticles: Impact of triblock copolymers on the mechanical properties of lipid bilayers.

Dr Paola Carbone, University of Manchester
A great achievement of nanotechnology has been the design of nanodevices used in medicine for diagnostic purposes and drug or gene delivery. The therapeutic/diagnostic agents are encapsulated in the core of the delivery nanoparticles which, after they reach the specific target, release the agent. The design of Lipid Polymer Hybrid (LPH) nanoparticles is the most novel and promising approach, as such nanocarriers can potentially combine the best qualities of their forerunners. Molecular Dynamics simulations will be performed aiming to investigate the impact of a group of copolymers, known as Pluronic®, on the mechanical properties of lipid membranes and to determine the factors (molecular weight, hydrophobic/hydrophilic ratio, polymer concentration) that are responsible for enhancement of the membrane mechanical stability towards a systematic design of hybrid nanocarriers.

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