Support Product Activation Help Software License Activation Questions Single copies of QuarkXPress®, QuarkCopyDesk®, and Quark® Print Collection require activation to ensure that the software is not used on more computers than authorized by the license. If your QuarkXPress or QuarkCopyDesk software is part of a multi-seat installation, Quark License Administrator (QLA) manages all your software licenses. Software activation by individual users is not necessary. • • Activation is not the same thing as product registration. Activation does not require that you submit your name, e-mail address, or any other identifying information. During the activation process, the application gathers some information about the hardware configuration of the computer on which you have installed Quark software, converts that information into an installation code that is unique to only that computer, and then sends the installation code to Quark.
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Figure: Spin and circulation profiles of a topological texture Project Ref: NGCM-0029 Available: Yes Supervisor: Email: Faculty: FSHS Academic Unit: Mathematics Research Group: Applied Co-supervisor: Email: Research Area: Project Description: This project concerns numerical and theoretical studies of topological objects in ultracold atomic quantum systems. Understanding the behaviour of a collection of particles is a challenging problem in physics, in particular in quantum mechanics, where the interaction between a pair of constituents is not necessarily a sufficient guide to predict many-particle dynamics. In typical relativistic quantum field-theoretical, elementary particle physics or cosmological systems direct observations or controlled laboratory experiments may not be possible. Many dynamical effects involving emergence of topological defects and textures are so complex that even numerical treatment becomes unfeasible for their accurate description. Ultracold atom systems have been discussed as candidates for experimentally accessible laboratory testing grounds where analogues, e.g., of early-Universe cosmological phenomena could be explored. Symmetry breaking in a phase transition to an ordered phase provides an important example. Originally in the early-Universe cosmology it was proposed that a rapid quench through cosmological phase transitions can lead to topological defect production in terms of cosmic strings and monopoles in which case the defect is a remnant of the old and more symmetric phase.
The project concerns of a study of ultracold atomic gases with spin degrees of freedom as a laboratory system for topological defects and textures that emulates cosmological processes and stability properties of field-theoretical vacuum states of particularly rich phenomenology, such as knotted solitons. Emergent phenomena in the dynamics of a large collection of atoms can be evaluated statistically by stochastic simulations. The project combines in unique and ambitious ways interdisciplinary ideas from optical and atomic physics and modern quantum field theories for state engineering, exploiting their generic features. If you wish to discuss any details of the project informally, please contact Prof Janne Ruostekoski, Applied Mathematics research group, Email: email@example.com, Tel: +44 (0) 23. Keywords: Advanced Materials, Computational Modelling, Applied Mathematics, Condensed Matter Physics, Computational Physics, Quantum Physics Support: All studentships provide access to our unique.
Figure: Metamaterial array of circuit resonators Project Ref: NGCM-0030 Available: Yes Supervisor: Email: Faculty: FSHS Academic Unit: Mathematics Research Group: Applied Co-supervisor: Email: Research Area: Project Description: Metamaterials are manmade media with all sorts of unusual and useful functionalities (varying from negative refractive index to optical invisibility cloaks and quantum effects) that can be achieved by artificial structuring smaller than the length scale of light. The project concerns computational and theoretical studies of electromagnetic properties of metamaterials. When circuit resonators in metamaterial arrays interact strongly, the response of a collection of resonators can become fundamentally different from that of an isolated resonator -light waves can even become localized inside the sample. We investigate these strong collective interactions between the nano-emitters, the effects of disorder, preparation of a gain medium for laser applications and possibilities for using superconducting circuits to create highly nonlinear systems. The work will be in a close collaboration with experimentalists. The Engineering and Physical Sciences Research Council UK (EPSRC) has awarded the University of Southampton £ 6.3M to establish the Centre for Nanostructured Photonic Metamaterials.
And this innovative and interdisciplinary research programme crosses normal boundaries between several science and engineering disciplines. The aim of the programme is to develop a new generation of switchable and active photonic media. If you wish to discuss any details of the project informally, please contact Prof Janne Ruostekoski, Applied Mathematics research group, Email: firstname.lastname@example.org, Tel: +44 (0) 23. Keywords: Advanced Materials, Computational Modelling, Materials & Surface Engineering, Applied Mathematics, Applied Physics, Condensed Matter Physics, Computational Physics, Nanotechnology, Optical Physics Support: All studentships provide access to our unique. Figure: Rolls-Royce high pressure blading Project Ref: NGCM-0035 Available: Yes Supervisor: Email: Faculty: FEE Academic Unit: AACE Research Group: CED Co-supervisor: Jim Scanlan Email: Faculty: FEE Academic Unit: AACE Research Group: CED Research Area: Project Description: The use of computer simulations in aero engine design is ubiquitous. Ufc Pc Game 2010 Free. To apply high resolution physics based analysis during design, good quality geometry models must be constructed and maintained. Increasingly these are created using programmatic approaches in software systems like Siemens OpenNX.
To create geometries a considerable number of choices must be made and much knowledge used. In this project we will investigate how such information can best be documented, audited and re-used directly within the CAD environment, while at the same time avoiding over-dependence of any given software environment. This will require developments in a number of areas including rule base management, ontology control, automated code and comment generation and the use of systematic curation environments. The resulting ideas will be tested on a range of problems, including on Rolls-Royce aero engine geometries, in partnership with staff from Rolls-Royce plc. Keywords: Computational Engineering, Computational Modelling, Fluid Dynamics, Structures & Solid Mechanics, Aeronautical Engineering, Computer Science, Mechanical Engineering, Operational Research, Software Engineering Support: All studentships provide access to our unique. Figure: Ship, propeller, rudder interaction effects simulated using sliding-interfaces. Overlapping grids are here an alternative, especially when the propeller and rudder are free to move in constrained spaces.
Project Ref: NGCM-0037 Available: Yes Project Homepage: Supervisor: Email: Faculty: FEE Academic Unit: Ship Science Research Group: FSI Co-supervisor: Email: Research Area: Project Description: The challenge of designing modern ships that are capable of achieving complex manoeuvres or hold dynamic positions within an ocean environment requires a detailed understanding of the flow interactions between rotating propulsors and movement of control surfaces. Such computations are time consuming and are challenging to implement with conventional mesh generation techniques. The goal of this project is to implement an computationally efficient overlapping-mesh capability in CFD code ReFRESCO () for ship hull, propulsors/thrusters and dynamic control surfaces. Overlapping-grid techniques have been already implemented in other CFD codes.
However, the current implementations are often restricted as to how they are applied across massively parallel computers, have limited efficiency and this often explains their restricted application. Additionally, there are several new open-source initiatives on overlapping-grids which tackle some of these bottlenecks that should be investigated. Such developments will require ingredients of Computational Science, Data-structures, Graphics Visualization algorithms, Parallelization Techniques as of typical CFD numerical topics. In this project we propose to join all these components and derive a complete efficient overlapping-grid algorithm for the current, and next-generation HPC hardware architectures, thoroughly tested using modern code and solution verification & validation techniques, and optimized for hydrodynamic problems.
As an ultimately complex application to be tackled in this project, consider a ship in waves, fully appended, with working propellers/thrusters and active rudders. If you wish to discuss any details of the project informally, please contact Professor Stephen Turnock, Fluid Structures Interactions group, Email: S.R.Turnock@soton.ac.uk, Tel: +44 (0) 23.
Keywords: Computational Engineering, Hydrodynamics, HPC Parallelisation Paradigms, Computational Modelling, Energy & Climate Change, Fluid Dynamics, Transportation, Water & Environment, Aeronautical Engineering, Computer Science, Mechanical Engineering, Software Engineering Support: All studentships provide access to our unique. Figure: Simulation results of aerofoil-turbulence interaction (ATI) noise based on a synthetic turbulence generator (STG) and an aerofoil with straight and wavy leading edges (SLE and WLE). Project Ref: NGCM-0043 Available: Yes Project Homepage: Supervisor: Email: Faculty: FEE Academic Unit: AACE Research Group: AFM Co-supervisor: Email: Research Area: Project Description: Aerofoil-turbulence interaction (ATI) is one of the dominant noise generation mechanisms existing in various aerodynamic machineries including aero-engines, helicopters and wind/tidal turbines which are operating based on rotating blades. The core mechanism of the ATI noise is that turbulent mean flow generated upstream impinges on the leading edge (LE) of an aerofoil creating a high level of pressure fluctuations around the LE that propagates with the speed of sound.
The reduction of ATI noise is of significant importance to many industries and therefore has been one of the primary subjects in the area of compressible aerodynamics and aeroacoustics. Recently, it was discovered at the University of Southampton that a novel leading-edge geometry based on a sinusoidal profile is very effective in reducing the ATI noise (JW Kim, S Haeri, Journal of Computational Physics, 287, pp. They are currently focusing on understanding the fundamental mechanisms as to how the wavy leading edge (WLE) controls the ATI event. The investigation of this fundamental mechanism requires a large number of high-resolution numerical simulations which are usually very time consuming even on massively parallel supercomputers. One particular process that causes a high computational overhead is the generation of the upstream turbulence during the simulation. The synthetic turbulence must be created with noise-free conditions satisfied in order to ensure clean acoustic solutions at the far field.
Existing methods to generate noise-free turbulence are computationally expensive and inefficient. Therefore, it is urgently required to find a solution to this problem in order to make a fast progress in this study against other competitors from Europe and USA.
In this project, a new fast method will be mathematically re-formulated without involving expensive integro-differential operators and special functions that are commonly used in the existing methods. Also an efficient implementation strategy will be sought based on a control surface approach rather than control volume in order to minimise the amount of operations as well as memory required. Based upon a successful development of such a method, the PhD student will be able to substantially speed up the simulations and actively participate in the investigation of the fundamental mechanisms of ATI noise and its reduction in the later part of the project. If you wish to discuss any details of the project informally, please contact Dr Jae-Wook Kim, AFM Research Group, Email: email@example.com, Tel: +44 (0) 2380 594886. Keywords: Computational Engineering, Computational Modelling, Acoustics, Fluid Dynamics, Aeronautical Engineering, Applied Mathematics, Applied Physics Support: All studentships provide access to our unique.
Figure: Visualisation of a typical Higgs boson decay into two b-jets (recognisable through the displaced secondary vertices with respect to the interaction point). Project Ref: NGCM-0049 Available: Yes Project Homepage: Supervisor: Email: Faculty: FPSE Academic Unit: Physics & Astronomy Research Group: Theory Co-supervisor: Dr Elena Accomando Email: Research Area: Project Description: A Higgs boson was discovered in July 2012 at the CERN Large Hadron Collider (LHC) during Run 1, which led to the 2013 Nobel Prize in Physics.
In May 2015, the LHC started colliding beams at Run 2. The new stage, at higher energy and luminosity, will enable precision measurements of the properties of the discovered Higgs boson as well afford one with excellent discovery prospects of additional Higgs particles predicted by several Beyond the Standard Model (BSM) theories. A light Higgs boson belonging to some BSM scenario would decay to b-quark pairs most of the times. However, the current description of strong interactions, Quantum Chromo-Dynamics (QCD), predicts 'confinement': that is, particles carrying a colour charge, such as b-quarks, cannot exist in free form. Rather, they fragment into colourless hadrons before they can be directly detected, as 'jets'. Jets have long been studied and a very good understanding of their dynamics has been achieved.
Nonetheless, the advent of the LHC calls for gaining a much deeper insight into their behaviour, in view of the fact that the ever larger energy available therein produces jets over new kinematic ranges. Specifically, for the case of b-jets originating from light Higgs decays, these tend to be highly boosted, therefore merging into 'fat' structures that ought to be recognised and resolved into their constituents in order to access Higgs properties. Even the exploitation of the fact that b-quarks have a finite lifetime (unlike lighter quarks or gluons), hence that the hadrons they produce eventually decay away from the interaction point (via displaced vertices), thereby rendering b-jets in principle distinguishable from other jets, requires re-assessment in the new kinematic regime. The project seeks to clarify the dynamics of such b-jets above and beyond current knowledge, by exploiting advanced computational models of multi-particle interactions relying upon Monte Carlo event generation for the fragmentation and hadronisation process combined with very advanced QCD predictions for the hard scattering and fragmentation of multi-b-quark final states, in order to closely mimic the actual conditions existing at the LHC. Novel jet reconstruction algorithms will have to be developed.
As a result, significant step change with respect to ongoing studies will occur and this will be facilitated by high performance computing. Keywords: Computational Physics, Physical Sciences, Particle Physics Support: All studentships provide access to our unique. Figure: Schematic representation of a vector field (visualised by the cones) in a finite difference discretisation: the magnetisation vector field is continuous in space in the micromagnetic model, but discretised into cubes (shown as transparent cubes in the figure) to be solvable numerically. The vector field is assumed to be constant within each cube and represented by a single cone in the figure.
An equation of motion is known to compute how the vector field is changing over time. In each time step, a number of so-called effective fields have to be computed that enter the equation of motion. Most of these are local and short-range and thus no particular challenge for parallelisation. An important part of this project is the efficient computation of the long-range dipolar interaction, which we are familiar with from handling bar and fridge magnets: opposite magnetic poles attract each other. Project Ref: NGCM-0055 Available: Yes Supervisor: Email: Faculty: FEE Academic Unit: AACE Research Group: CED Co-supervisor: Email: Research Area:, Project Description: Computational Micromagnetics is a widely used technique to predict and improve the behaviour of magnetic devices, for example in the data storage and sensing industry.
Spintronics, Magnonics, and most recently Skyrmions  are particular directions of development in nanotechnology research that offer opportunities to replace electronics as the technology that drives computing and can be simulated using micromagnetic models. As research moves into assembly of logic units and combination of these into larger systems and devices, the need to simulate large-scale magnetic nanostructures becomes more pressing. Scientists have made use of multi-core CPUs in shared memory systems  to accelerate single-core computations, and codes have been developed that take advantage of GPUs . These approaches, while great progress, are limited by a number of cores available in a single machine and available RAM on the GPU, respectively, and cannot provide the large system simulations. In this project, we will develop, evaluate and use simulation software that allows to carry out MPI-based large-scale computation which can run on today's state of the art High Performance Computing (HPC) systems such as local Linux clusters and national high-end computing hardware, including the UK's supercomputer Archer .
Focus will be on solving the micromagnetic problem using finite differences and optimise scaling behaviour of the code across a large number of cores. Significant effort will go into the development of a scalable computation of the long-range demagnetisation field and its MPI implementation. We will use modern software engineering approaches such as test-driven development, continuous integration and release the tool as open source to benefit all of the micromagnetic communities in academia and industry (see for example  for the wealth of micromagnetic applications). For this project, we are looking for a computer scientist with interest in science and computational science, or a mathematician/physicist/engineer/. With interest in programming and software engineering, who can work independently and as part of a team.   OOMMF,  Mumax,   OOMMF citations, Keywords: Computational Engineering, Computational Modelling, Advanced Materials, Materials & Surface Engineering, Applied Mathematics, Computer Science, Materials Science, Software Engineering Support: All studentships provide access to our unique.
Figure: Illustration of the action density of the Quantum Chromodynamics vacuum (RBC/UKQCD collaborations, Juettner, Paszcza) Project Ref: NGCM-0057 Available: Yes Supervisor: Email: Faculty: Faculty of Physical Sciences and Engineering Academic Unit: School of Physics and Astronomy Research Group: Southampton High Energy Physics Co-supervisor: Email: Research Area: Project Description: Quarks are the fundamental particles that make up most of ordinary matter. They are bound together by the strong nuclear force, mediated by the exchange of gluons as described by Quantum Chromodynamics (QCD). Quarks and gluons are not detected directly in experiments because of confinement; instead we see complicated bound states. By using simulations we are able to relate the bound state properties to those of the underlying quarks.
The calculation is performed by constructing a discrete four dimensional space-time grid (the lattice) and then solving the QCD equations of motion on state-of-the-art high performance computers. The LHCb experiment at the Large Hadron Collider at CERN has recently made unexpected observations which depending on their correct interpretation might in the future turn into first a signal of New physics beyond the current Standard Model (SM). This is exciting news and triggers substantial efforts to try and understand the data better.
One ingredient in this quest are predictions for hadronic matrix elements as the ones which lattice QCD can provide. Making these predictions will constitute the core of this project. The successful candidate would join the group at an exciting point in time when a new generation of dedicated high performance computers will be installed and available. Pending the funding bodie's decision we expect to have of the order of 10PFlop/s computing resources available to us. The project will comprise developing simulation code, algorithms and analysis tools necessary for making the above predictions with controlled systematic uncertainties. Any progress will directly feed into our large-scale physics simulation program which we are carrying out within UK-US and UK-Japanese collaborations. Keywords: Computational Physics, Computational Modelling, Particle Physics, Theoretical Physics, Data Analysis Support: All studentships provide access to our unique.
Figure: Three sheets in the wind: Lily Pad (simulation of the two- dimensional flow past three thin sheets undergoing large-scale deformation. The white and black colours denote clockwise and anticlockwise rotating flow. Project Ref: NGCM-0058 Available: Yes Supervisor: Email: Faculty: FEE Academic Unit: Ship Science Research Group: FSI & SMMI Co-supervisor: Email: Research Area:,, Project Description: This project will extend the state of the art in computational fluid structure interactions by developing robust and accurate models for simulating flexible sheets in viscous flows. The analysis of fluid and structure interaction is fundamental to diverse engineering fields, from renewable energy production to biomedical engineering.
In some applications, such as wheezing of the soft pallet and optimizing fluttering energy harvesters, the structure can be idealized as a flexible sheet. In extreme cases, such as navigating ships through debris cluttered coastal waters, these sheets are highly flexible and interact directly with one another in a turbulent flow.
The project will consist of two phases: first, a series of physics-based methods will be developed and tested to directly simulate the interaction of a well-mixed fluid with flexible sheets. The long- term goal is to use the results of these first-principle simulations to develop approximate constitutive relations for masses of interacting sheets for use in larger-scale engineering systems.
Cartesian-grid methods have been shown to be well suited to immerse the multiple dynamic solid bodies into the fluid domain, and will be employed in this project. Embedded interface methods will be used to determine the structural response to the computed fluid forces. The combination of these methods will allow the sheets themselves to be represented by simple point-cloud data- structures, enabling new methods to be developed to simulate the contact forces between sheets as they interact. If you wish to discuss any details of the project informally, please contact Dr. Gabriel Weymouth, Fluid- Structure Interaction research group, Email: firstname.lastname@example.org, Tel: +44 (0) 238 Keywords: Computational Engineering, Computational Modelling, Advanced Materials, Helathcare & Biomedicine, Computational Fluid Mechanics, Turbulence, Energy & Climate Change, Fluid Dynamics, Structures & Soild Mechanics, Biomedical Engineering, Civil & Structural Engineering, Energy, Mechanical Engineering Support: All studentships provide access to our unique. Figure: Start-up phase of the simulation of a Vestas V27 turbine operating at 33rpm at 8m/s wind speed. The dynamic refinement follows the moving geometry and the vorticity distribution in the flow.
Project Ref: NGCM-0059 Available: Yes Supervisor: Email: Faculty: FEE Academic Unit: AACE Research Group: Aerodynamics and Flight Mechanics Research Group Co-supervisor: Email: Research Area: Project Description: This project is concerned with the development of modern parallel adaptive lattice Boltzmann methods and their application for simulating the turbulent flow fields created by full-scale wind turbines and related open rotor laboratory experiments. An understanding of the large-scale wake structures generated by operating horizontal axis wind turbines is vital for optimizing wind farm layouts. However, the flow over turbine blades is generally not Reynolds number independent in the velocity ranges of interest for wind turbines, which makes it difficult to draw reliable conclusions from small-scale model experiments.
Numerical simulation of full-scale turbines is a promising avenue, but the difficulties in solving the incompressible or weakly-compressible Navier-Stokes equations on moving three-dimensional meshes are enormous. As an alternative to conventional CFD solvers for this problem class, a novel parallel and dynamically adaptive lattice Boltzmann method for large eddy simulation of turbulent weakly compressible flows with embedded moving structures is currently under development based on the AMROC framework. Using a Smagorinsky-type large eddy turbulence model, our present implementation is already able to predict dynamic loads on a full-scale wind turbine rotor including rotor-tower interaction phenomena within a few percent of manufacturer's specification, while downstream wake structures are exceptionally well preserved. The advertised position will concentrate on improving the parallel performance of the software and simulating well-documented laboratory experiments for related turbomachinery with high accuracy thereby providing unambiguous method validation. At present, our C++ adaptive mesh refinement system uses a rigorous domain decomposition strategy for dynamic load balancing, and some generalization of this methodology and the hierarchical mesh data structures will be required. An extension of the algorithms to hybrid MPI-OpenMP, possibly MPI-OpenACC, communication is planned to allow scaling to several thousand cores. The improved performance will be demonstrated with massively parallel high-resolution simulations of the turbulent wake structures generated by the 4.5m diameter rotor used in the Mexnext experimental campaigns.
These laboratory experiments achieve tip speed ratios like full-scale wind turbines and are extensively documented making them an ideal choice for demonstrating the capabilities of the new LBM simulation tool. This project is suitable for a student with Aerospace, Mechanical or Computational Engineering degree with demonstrated skills in computer programming (essential). Substantial knowledge of fluid dynamics and engineering mathematics from undergraduate coursework is expected. Familiarity with the lattice Boltzmann method as well as extensive parallel programming experience are not necessary but will be provided as part of the first-year curriculum. Good communication skills are indispensable as you will become part of a team working with the same code base applying modern software development principles.
Large-scale computations will be carried out on the Iridis compute cluster of the University of Southampton and national supercomputing facilities. If you wish to discuss any details of the project informally, please contact Dr. Ralf Deiterding, Aerodynamics and Flight Mechanics Research Group, Email: email@example.com, Tel: +44 (0) 23. Keywords: Computational Engineering, Computational Modelling, Fluid Dynamics, Aeronautical Engineering, Applied Mathematics, Civil & Structural Engineering, Computer Science, Mechanical Engineering, Software Engineering Support: All studentships provide access to our unique. Figure: Electromagnetic finite-difference time-domain simulation of the emission of visible light from a dipole placed within a silicon nitride photonic crystal waveguide.
The higher intensity region (red colour) corresponds to the guided optical mode, while the blue region is where the air holes, responsible for the modulation of the refractive index, are present in the device. Project Ref: NGCM-0061 Available: Yes Project Homepage: Supervisor: Email: Faculty: FPSE Academic Unit: Physics and Astronomy Research Group: Quantum, Light and Matter group Co-supervisor: Email: Research Area:, Project Description: Engineering of electromagnetic waves is essential to realise all-optical networks for the transfer of the information, stored in single photons. By using light as the information carrier, the 'photonic revolution', based on devices operating at the speed of light, is expected to take place.
To achieve this goal, a careful modelling of waves confinement and their guidance on-a-chip is required. The interaction of semiconductor nanostructures with mechanical vibrations also needs to be carefully controlled to reduce decoherence mechanisms and be able to implement solid-state nanostructures as single-photon sources in real-life applications. Being able to control the properties of a single-photon source coupled to mechanical oscillations is expected to pave the way to the development of sensors with unprecedented sensitivity. Engineered mechanical systems offer a new approach to fast (>GHz) manipulation of single quantum dots, offering a route to manipulating the spectro-temporal properties of single photons, which would be an enabling resource for many fundamental and applied studies that use quantum light sources. Mastering of the interaction between a single emitter of the smallest constituent of light, the single photon, and mechanical vibrations also makes it possible to investigate the application of developed devices in the field of sensing. The student will model the spontaneous emission dynamics of dipoles embedded in optical cavities and waveguides and design complex optical circuits for the control of light emission and propagation in semiconductor-based devices.
Transient and steady-state behaviours will be investigated via finite-difference time-domain simulations of electromagnetic wave propagation. Furthermore, dielectric structures for the control of vibrational modes propagation will be studied and their effects on the coherence of the photons emitted by embedded nanostructures will be modelled via finite element analysis. The properties of a novel sensor will be investigated for realistic parameters and its limits and capabilities will be tested in view of industrial applications. This research project merges together the areas of photonics, engineering, sensing and computer modelling.
Through the CDT, the student will acquire a solid knowledge of computer modelling, she/he will analyse real life problems and investigate the possibility of fabricating sensors in view of industrial applications. Skills will be developed in particular in the areas of numerical modelling, data handling and visualization, statistics and simulation methods. The novelty in computational methods relies in the merging of electromagnetic and mechanical simulations of semiconductor nanostructures. Finite-difference time-domain electromagnetic simulations will be merged with finite element analysis of mechanical modes, to develop a comprehensive model that will give access to the sensing properties of single-photon emitters.
The student will work at the frontier between physics and engineering, gain experience in modelling and cross-disciplinary research. Expertise in electromagnetic and mechanical modes simulations will be acquired and used to optimize real life devices. Furthermore, the development of optical circuits is essential for the next generation of computers, based on single photons, that are expected to revolutionize current computational capabilities and to dramatically increase the speed of information transfer and minimize its susceptibility to eavesdropping. If you wish to discuss any details of the project informally, please contact Luca Sapienza, Quantum, Light and Matter research group, Email: firstname.lastname@example.org, Tel: +44 (0) 23.
Keywords: Computational Engineering, Computational Modelling, Advanced Materials, Quantum Technology, Materials & Surface Engineering, Applied Physics, Materials Science, Mechanical Engineering, Metrology Support: All studentships provide access to our unique. Figure: Coming Soon Project Ref: NGCM-0066 Available: Yes Supervisor: Markus Brede Email: Faculty: ECS Academic Unit: AIC Co-supervisor: Frank McGroarty Email: Faculty: Southampton Business School Research Area: Project Description: The global financial crisis of 2007-08 left governments facing a major dilemma; should they offer financial assistance to distressed banks in the form of a bailout, or leave them to go bankrupt and face the systemic consequences for the rest of the economy. The decision problem about bailout has traditionally been viewed as a trade-off between the regulators' preference for minimising either moral hazard or contagion and there is an extensive game-theoretic literature. However, studies in this domain are typically confined to strict equilibrium analysis of settings with very few actors.
Hence, these models lack a detailed analysis of the true systemic risk within the interbank market, as they fail to capture heterogeneity in network structure and bank size. The need for a better understanding of systemic risk has led to a dramatic rise in literature analysing contagion using percolation techniques. Recent models have introduced dynamic interbank networks and multiple contagion channels, which allow the market dynamics of a bankruptcy to be studied. However, whilst these models allow an analysis of cascading dynamics in the short term, they are not suitable for analysing the effect of bankruptcy resolution policy in the long term as they assume banks' risk appetites to be fixed rather than adaptive, meaning that no moral hazard effect be captured in the system. This project proposes to combine both traditional strands of the literature to develop simulation models of bank behaviour in networked settings. Building on a recent study of moral hazard effects and bailout in very abstract simplified networked banking systems it will extend the work to include: (i) more realistic game theoretical descriptions of bank behaviour, (ii) a more detailed description of contagion channels of financial distress using multi-layered network approaches, and (iii) considerations of network dynamics as banks rearrange their risk exposures during crises. If you wish to discuss any details of the project informally, please contact Markus Brede, AIC research group, Email:Markus.Brede@soton.ac.uk, Tel: +44 (0) 23.
Keywords: Autonomous Agent Systems, Computational Modelling, Applied Mathematics, Applied Physics, Computer Science, Economics Support: All studentships provide access to our unique. Figure: This is a snapshot taken from a hydrodynamic simulation of a quasar disk wind. In this project, we will carry out simulations to predict the observational signatures that models like this would produce and compare these to actual observations. In hydro simulations like that shown above, the feedback between radiative transfer and hydrodynamics has so far been largely ignored. However, since these outflows are thought to be driven by radiation pressure in spectral lines, this is a serious omission. We will therefore also work towards coupling radiative transfer and hydrodynamics codes, allowing us to carry out the first fully self-consistent simulations of these outflows.
Project Ref: NGCM-0081 Available: Yes Supervisor: Email: Faculty: FPSE Academic Unit: Physics & Astronomy Research Group: Astronomy Co-supervisor: Dr Sebastian Hoenig Email: Research Area: Project Description: Quasars are the most luminous steady sources in the observable universe. Their power is provided by a remarkable central engine: a super-massive black hole that is surrounded and fed by a luminous accretion disk. Surprisingly, the inflow of material through the disk onto the black hole appears to be accompanied by powerful outflows in the form of disk winds. Approximately 15% of all quasars exhibit clear evidence for such disk winds, in the form of broad, blue-shifted absorption lines.
However, these so-called 'broad absorption line quasars' are just the tip of the iceberg: since disk-driven winds cannot be spherical, these objects are probably just the sub-set of quasars viewed at a particularly favourable orientation. In reality, all quasars are likely to drive such winds. This is important for two reasons.
First, it suggests that disk winds may provide a simple unification scenario, in which the observational diversity of quasars is primarily due to the range of viewing angles from which we observe them. Second, disk winds can remove significant amounts of mass, energy and angular momentum from the quasar and inject it into the surrounding (inter-)galactic medium. This provides a natural way for the the black hole to affect its host galaxy on large scales. Such 'feedback' is required to explain the otherwise mysterious co-evolution of supermassive black holes and their host galaxies (such as the strong correlation between the mass of the black hole and that of its host). However, despite their importance, we know almost nothing about these accretion disk winds. For example, their geometry, kinematics, and even the basic driving mechanism responsible for launching them are still basically unknown. The aim of this project is to remedy this situation through state-of-the-art computational modelling.
More specifically, we will use an advanced and unique Monte Carlo ionization and radiative transfer code to predict the observational signatures produced by these outflows. In addition, we will couple our radiative transfer code to a full hydrodynamics code, which will allows to self-consistently model disk winds driven by radiation pressure in spectral lines for the very first time. If you wish to discuss any details of the project informally, please contact Professor Christian Knigge, Astronomy Research Group, Email: C.Knigge@soton.ac.uk, Tel: +44 (0) 2380 593 955. Keywords: Computational Astrophysics, Computational Modelling, Fluid Dynamics, Astrophysics Support: All studentships provide access to our unique. Figure: Toy example of a topological complex. Complexes generalise networks to higher dimensions and provide a flexible framework for modelling and for data analysis.
Project Ref: NGCM-0082 Available: Yes Supervisor: Email: Faculty: FSHMS Academic Unit: Mathematical Sciences Research Group: Pure & Applied Mathematics Co-supervisor: Email: Faculty: FSHMS/FM Academic Unit: Mathematical Sciences and Medicine Research Group: Applied Mathematics & Life Sciences Research Area: Project Description: Recent technological and methodological advances have increased our data acquisition rate to unprecedented levels, particularly in the biomedical sciences. This very high-dimensional, heterogeneous and noisy data presents crucial analytical challenges. Novel techniques inspired in algebraic topology and combinatorial geometry are being successfully adapted to extract non-trivial high-dimensional information, revealing non-linear relationships among variables and gaining insight from the intrinsic 'shape' of the data. These methodologies use topological complexes to represent high-dimensional data.
Complexes are combinatorial structures that capture the topology, and aspects of the geometry, of a continuous shape. Complexes generalise networks (finite, simple graphs) to higher dimensions however they have not been studied in the same depth computationally or algorithmically, particularly their topological and geometrical aspects, and as models for high-dimensional data. The main goal of this project is to develop robust and scalable computer models, and efficient computational methods, to effectively manipulate topological complexes as data structures in the emerging field of topological and geometrical data analysis, in a way that can be successfully integrated with more standard bioinformatics tools. The project dual approach is on one hand the successful translation of concepts and techniques from topology and combinatorial geometry to appropriate computer models and algorithms, and on the other the validation on real-world biomedical data sets. The project can be roughly subdivided into four parts or objectives: 1. Encoding data as complexes 2. Manipulation and visualization 3.
Extracting topological and geometrical features 4. Validation: analysis of biomedical data and comparison with standard techniques The prospective candidate must have at least an upper second-class degree in Mathematics, Computer Science, Bioinformatics, Physics or related field, with a background and/or interest in topology and discrete mathematics. Programming experience in a numerical computing environment, and an interest in molecular biology, are desirable. An enthusiasm for real-world applications of complex mathematical ideas and a positive attitude towards interdisciplinary research are essential. If you wish to discuss any details of the project informally, please contact Ruben Sanchez-Garcia, Mathematical Sciences, Email: R.Sanchez-Garcia@soton.ac.uk, Tel: +44 (0) 23. Keywords: Bioinformatics, Applied Mathematics, Computer Science Support: All studentships provide access to our unique. Figure: A robot inspection system at TWI.
Project Ref: NGCM-0083 Available: Yes Supervisor: Email: Faculty: FEE Academic Unit: ISVR Research Group: SPCG Co-supervisor: Email: Research Area:, Project Description: Looking for an opportunity to combine industrial experience with a research project leading to a doctorate? We are looking for a motivated candidate with excellent commercial skills for a collaborative research project with an industry sponsor that will lead to an Engineering Doctorate (EngD).
The EngD is a doctoral program that combines advanced technical and commercial skills training with PhD level research, completed in collaboration with an industry sponsor. Project Description The aim of this project is to develop a set of computer algorithm for Computer Tomography X-ray measurements. This project is sponsored by TWI (), who is currently developing a novel, state of the art X-ray imaging system. Your role will be the development of novel algorithms that can be used to reconstruct volumetric images using data generated by this new system. For this project, the University of Southampton's world leading x-ray imaging centre () has teamed up with TWI, which is one of the world's foremost independent research and technology organisations, with expertise in materials joining and engineering processes as applied in industry. You will be supervised jointly by Dr Blumensath from the University of Southampton, who is an expert in the use of advanced computational tools for image reconstruction and by experts from TWI, who specialise in innovation, knowledge transfer and in solving problems across all aspects of manufacturing, fabrication and whole-life integrity management. This project is part of the University of Southampton's Doctoral Training Centre in Next Generation Computational Modelling ().
This doctoral programme is a four-year program, comprising a one-year taught component at the University of Southampton. The remainder of this project comprises a three-year research component during which you will be based at the TWI Technology Centre (Wales) in Port Talbot, South Wales, just minutes from the M4, and within easy access to sandy beaches, beautiful Welsh hills and only 35 minutes from the vibrant city of Cardiff. Funding Notes It is anticipated that funding will be available for this project to cover UK/EU tuition fees and to provide a competitive, tax-free stipend. Applicants should hold (or expect to attain) a 2(i) or higher degree in Physics, Engineering or Computer Science. If you wish to discuss any details of the project informally, please contact Thomas Blumensath, Email: Thomas.email@example.com, Tel: +44 (0) 23.
Keywords: Applied Mathematics, Applied Physics, Computer Science, Data Analysis, Information Science, Medical Imaging Support: All studentships provide access to our unique. Figure: Simulated hypersonic flow of argon in a plasma wind tunnel and compared with experimental data Project Ref: NGCM-0086 Available: Yes Supervisor: Dr Minkwan Kim Email: Faculty: FEE Academic Unit: AACE Research Group: Astronautics Research Group Co-supervisor: Dr Charlie Ryan Email: Faculty: FEE Academic Unit: AACE Research Group: Astronautics Research Group Research Area: Project Description: This project will numerically investigate the feasibility of magnetically enhanced plasma actuator to control the stability of a high-angle-of-attack reentry vehicle.
Atmospheric reentry at a high-angle-of-attack offers the possibility to improve the performance of reusable launch vehicles. Through increasing drag at a high altitude, it can help to diminish the heat load integrated over the reentry trajectory. Although high-angle-of-attack reentry provides the potential to mitigate extreme heat loads during atmospheric reentry, a vehicle could encounter lateral/directional instability, particularly in yaw. Although the unwanted aerodynamic behaviour during high-angle-of-attack reentry can be controlled using a reaction control system (RCS) jet, the RCS requires additional fuel consumption and onboard mechanical devices that add extra weight to the vehicle.
The project will propose a novel method to control the stability of a high-angle-of-attack reentry vehicle, which can alleviate the penalties of the RCS. The aerothermal heating during atmospheric reentry causes a weakly ionised plasma to form around a vehicle. The project will utilise the weakly ionised plasma as a propellant to control the stability of a reentry vehicle through electromagnetic means, which is similar to an electric propulsion system. Compared to plasma flows in electric propulsion systems, the ionisation rate of reentry plasma flows is relatively low. The project will solve this technical limitation by providing an external magnetic field to concentrate charged particles.
The feasibility of the proposed novel control method will be numerically investigated through state-of-art hybrid particle-continuum computational methods. The successful outcome of the project will introduce a novel method to control a reentry vehicle and bring hybrid DSMC/CFD computing capability. If you wish to discuss any details of the project informally, please contact Minkwan Kim (from July) or Charlie Ryan, Astronautics research group, Email: firstname.lastname@example.org, email@example.com Tel: +44 (0) 23. Keywords: Computational Modelling, Computational Engineering, Fluid Dynamics, Transportation Support: All studentships provide access to our unique. Figure: Example of the molecular structure of surface lubrication Project Ref: NGCM-0090 Available: Yes Supervisor: Chris-Kriton Skylaris, Ling Wang, Tomas Polcar Research Group: Computational systems Chemistry Co-supervisor: Email: Research Area: Project Description: Interactions between lubricant additives and surface protection coatings, such as Diamond-like-coatings (DLC), are found to have significant and adverse effects on wear and friction performances of components such as cam-shafts in automotive engines.
This project, co-sponsored by Schaeffler Group (Germany), aims to investigate the interaction mechanisms between additive molecules and DLC surfaces through computational modeling approaches. To model these complex systems, a hierarchy of computational methods, covering a wide range of accuracy and length scales will be used. First principles quantum mechanical simulations based on Density Functional Theory (DFT) will be used provide an accurate description of the DLC surface and its interaction with lubricant molecules and additives. As this is a very complex system, a large number of atoms will need to be included in the DFT calculations for a realistic description. This will be possible by using the ONETEP linear-scaling DFT program, in which the computational effort scales linearly with the number of atoms while retaining the same high level of accuracy as conventional DFT.
The DFT calculations will be used to inform the selection (and potentially even the parameterisation) of a classical atomistic force field that would be most suitable for the simulations of the DLC-lubricant interaction. The force field will allow us to expand the scale of the simulations to hundreds of thousands of atoms and perform molecular dynamics simulations to obtain dynamical information about how the interactions between DLC surface and molecules in contact evolves. The molecular dynamics simulations will performed also at different temperatures to examine how the DLC behaves at working conditions. Eventually, the goal is to develop a coarser-level model, that will allow to examine the dynamical behaviour of this tribological system over much longer timescales than possible with the atomistic force field.
This project, which is part of the CDT for Next Generation Computational Modelling (NGCM), will be based at the School of Chemistry, University of Southampton and will be in collaboration with Schaeffler Group (Germany) and the National Centre for Advanced Tribology (nCATs) in Southampton. Applicants should have a top-level degree in Chemistry, Physics, Materials or related subject and a keen interest in computational chemistry theory and applications, and high performance computing.
This project is open to applicants from EU countries. If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: firstname.lastname@example.org, Tel: +44 (0) 23. Keywords: Computer Science, Energy, Materials Science, Mechanical Engineering, Software Engineering Support: All studentships provide access to our unique. Figure: Cartoon image of two merging supermassive black holes (from Astronomynow.com) Project Ref: NGCM-0091 Available: Yes Supervisor: Francesco Shankar Research Group: Physics and Astronomy Co-supervisor: Email: Research Area: Project Description: Supermassive black holes, extreme singularities of spacetime, of the order of a million to a billion solar masses, are lurking in the cores of most galaxies, including our own Milky Way. The masses of supermassive black holes seem to be tightly correlated with several host galaxy properties, such as bulge stellar mass and the characteristic random motions (velocity dispersion) of stars. This is remarkable, because the bulge mass and velocity dispersion are measured on scales 100 to 1000 times larger than the gravitational sphere of influence of the black hole. The very existence of these correlations suggests a close co-evolution between black holes and their host galaxies.
In Shankar et al. (2016), awarded a press release from the Royal Astronomical Society, the supervisor showed that the correlation between black hole mass and velocity dispersion is the fundamental one, with all other apparent correlations being driven by this intrinsic one, coupled to observational selection biases. This discovery strongly favours quasar-feedback models, which naturally predict a tight correlation with velocity dispersion, over merger-driven models of black hole growth which would instead predict a tight correlation with stellar mass.
In the first class of models, supermassive black holes are in fact believed to have powered quasars in their past, and to have played a key role in controlling galaxy growth through powerful winds/jets.This paradigm-shift breakthrough has put in serious doubt the results of the research carried out until now, which has been based, incorrectly, on cosmological models tuned against the highly biased correlation with stellar mass. The novelty of this project will be: 1) the specific use of velocity dispersions to calibrate the growth and feedback of black holes in galaxies; 2) a cutting-edgecombination of state-of-the-art cosmological galaxy formation models coupled with high-resolution numerical simulations for obtaining accurate estimates of galaxy dynamics (velocity dispersion). This project aims at determining the relative roles of quasar feedback and galaxy mergers in setting the scaling relations with velocity dispersion, and, in turn, constraining the radiative efficiency (and thus the spin) of black holes. This project will also set very stringent constraints on the gravitational wave background, of capital importance for the next gravitational wave detectors (eLISA).The prospective student will be expected to ideally have enhanced programming skills and, to a lower extent, some background training in astrophysics. The student will become part of the next-generation European space galaxy missions, Euclid and Athena. If you wish to discuss any details of the project informally, please contact Francesco Shankar, Email: F.Shankar@soton.ac.uk, Tel: +44 (0) 2380 592150 Keywords: Applied Mathematics, Applied Physics, Astrophysics, Computer Science, Software Engineering Support: All studentships provide access to our unique.
Figure: n additively manufactured breadboard prototype high temperature resistojet. Project Ref: NGCM-0092 Available: Yes Supervisor: Dr. Angelo Niko Grubisic (80%) Research Group: Astronautics research group Co-supervisor: FEE, Astronautics research group Dr. Sharif Ahmed (20%) Email: Research Area: Project Description: The project aims to develop a novel high performance refractory metal resistojet thruster as a mission enabling thruster for the Surrey Satellite Technology Ltd. Spacecraft product line. Resistojets significantly improve the performance of traditional cold gas propulsion systems by electrically heating the propellant.
This has enabled numerous missions including the European GPS Galileo Testbed (GSTB) GIOVE validation satellites. Conventional resistojets operate.
Figure: The schematic representation of a bubble column reactor and the results of the numerical modelling of a rising bubble in a liquid with account of the effect of gas absorption. Project Ref: NGCM-0095 Available: Yes Supervisor: Anatoliy Vorobev Research Group: Energy Technology Research Group Co-supervisor: Email: Research Area: Project Description: The primary objective is to develop a completely new physical and mathematical model of the thermo- and hydrodynamic evolution of non-equilibrium liquid/liquid and gas/liquid binary mixtures.
This will be a breakthrough achievement in the understanding of the hydrodynamics of dissolution and sorption processes. The model will be capable of tracking the topological transformations of miscible interfaces taking into account dynamic variations of interfacial stresses, non-Fickian nature of the interfacial diffusion, and temperature inhomogeneities imposed by non-uniform heating or appearing due to latent heats of mixing/de-mixing (or, absorption/desorption). The model will be used to investigate the dissolution/sorption dynamics of liquid and gaseous inclusions in liquid solvents.A consistent physics-based macroscopic description of the evolution of miscible multiphase systems can be given within the framework of the phase-field approach. The isothermal version of the model has been earlier derived and tested against the experimental data, confirming that the description provided by this approach is accurate, capable of reproducing the changes in interface shape, thickness, hydrodynamic flows generated by concentration gradients etc.
The diffusive dynamics is however not always accurately reproduced, and a possible reason is an omission of the non-isothermal effects that should include the latent heats of phase transition. We wish to extend the earlier models by inclusion of the non-isothermal effects, including e.g. The gain in entropy due to mixing, and then, on the basis of the multiple-scale method, to derive the working theoretical model for the processes of dissolution and sorption. The resultant model is a long-awaited step vitally important for the accurate modelling (and hence for further optimisation and scale up) of various industrial processes, such as chemical oil extraction (extraction of essential oils from natural feedstock), pharmaceutical manufacturing (e.g., dissolution of biocompatible polymers and formation of nanoparticles), chemical engineering (numerous technologies, as mixing of substances is generally needed before chemical reactions can occur), enhanced oil recovery (miscible displacement), and others. If you wish to discuss any details of the project informally, please contact Anatoliy Vorobev, Email: A.Vorobev@soton.ac.uk, Tel: +44 (0) 2380 598345 Keywords: Applied Mathematics, Applied Physics, Chemical Engineering, Computer Science, Fluid Dynamics, Mechanical Engineering, Software Engineering Support: All studentships provide access to our unique.
Figure: Image from Project Ref: NGCM-0096 Available: Yes Supervisor: Anatoliy Vorobev Research Group: Energy Technology Research Group Co-supervisor: Email: Research Area: Project Description: Vibrations can be used to control heat/mass transfer, interface positions and phase separation. High-frequency vibrations may result in generation of average flows, formation of waves on interfaces, Faraday ripples, change of the body buoyancy conditions, etc. All these effects may be used to control and manage fluid flows in industrial applications.For example, the oil-drilling companies show a growing interest in increasing the oil production with the help of oscillating (acoustic, vibrating, seismic, etc.) forcing to oil and gas fields. The increased interest to this technique is due to its low price, seeming simplicity of implementation, as well as due to the possibility to combine this technique with other methods, such as chemical, thermal, etc. It is assumed that vibrations may stabilise the oil/water interface, facilitate agglomeration of oil blobs making them more accessible for recovery, increase absorption rates for the miscible displacement techniques, etc. Other similar industrial applications are the vegetable oil extraction and the enhanced aquifer remediation.In the current project, we plan to investigate the effect of mechanical vibrations on miscible binary systems which saturate a porous medium. The pore-level description will be undertaken.
The thermo- and hydrodynamic evolution of the binary mixture will be defined on the basis of the phase-field approach. We will focus on average effects of the high-frequency vibrations, which can be effectively analysed on the basis of the averaging approach, i.e. Splitting the governing equations into two systems separately defining small-amplitude fluctuations and large-amplitude convective flows. This approach proved effective for description of enhancement/suppression of mixing by the action of mechanical vibrations and sound waves, description of fluid behaviour in microgravity conditions (a fluid system on board of the orbital space station), and others. If you wish to discuss any details of the project informally, please contact Anatoliy Vorobev, Email: A.Vorobev@soton.ac.uk, Tel: +44 (0) 2380 598345 Keywords: Applied Mathematics, Applied Physics, Chemical Engineering, Computer Science, Fluid Dynamics, Mechanical Engineering, Software Engineering Support: All studentships provide access to our unique.
Figure: Simulated DM `Milky-Way sized halo (Acquarius simulation). The central core corresponds to the Galactic centre, the clumps correspond to the DM sub-halos. Project Ref: NGCM-0097 Available: Yes Supervisor: Pasquale Di Bari Research Group: High Energy Physics Co-supervisor: Francesco Shankar Email: Research Group: High Energy Physics Research Area: Project Description: Dark Matter (DM) is the most long-standing cosmological puzzle. Its existence was first postulated by F.
Zwicky in the thirties in order to reconcile the observed high velocities of Galaxies with Newtonian dynamics. Acting as a sort of cosmic glue, it enables Galaxies to be bound within clusters of galaxies. In the seventies similar conclusion was reached from Galactic rotation curves, showing that stars orbit too fast in Galaxies compared to the Keplerian prediction.
The presence of DM halos, extending well beyond the galactic disk, would again reconcile observations with Newtonian dynamics. Today the most favoured solution is that DM is made of a new elementary particle, none of the known ones within the Standard Model of Particle Physics. However, so far we have only tested gravitational effects of DM, that plays a crucial role not only to explain the dynamics of stars and Galaxies, as mentioned above, but also the origin and formation of Large Scale Structure and the temperature anisotropies of the Cosmic Microwave Background. However, the specific nature of DM is still unknown. For example its mass can be anything between ~10-30 eV, as in the case of light axions, and the mass of macroscopic objects such as primordial black holes.
In the last years, astronomical observations have highlighted interesting properties of so called DM sub halos hosting Dwarf Galaxies. These are DM-dominated self-gravitating systems orbiting within DM galactic halos with a mass typically of ~109 solar masses. The dwarf galaxies rotation curves are in disagreement with the results from numerical simulations assuming a traditional Cold DM scenario (DM that was non relativistic at the time of matter-radiation equality ~70,000 years after the Big Bang). These strongly depend on the DM phase-space distribution whose calculation on these scales is, however, plagued by large theoretical uncertainties.
The disagreement between current N-body simulations and astronomical observations has then stimulated DM scenarios beyond the traditional Cold DM one, such as Warm DM and Self Interacting DM. In this project our main goal is the calculation of the DM phase-space distribution taking into account important effects described by more sophisticate kinetic approaches than traditional ones, such as so called BBGKY hierarchy, where three body correlation effects are taken into account, effects that cannot be neglected in self-gravitating systems due to the long range nature of gravity.
This requires the introduction of novel computational approaches based on Quantum Field Theories methods. We also aim at studying specific DM scenarios in particular very heavy decaying DM scenarios in connection with the data from the Ice-Cube neutrino detector.More ambitiously the project would also aim at identifying new strategies to constraint the DM mass range and more generally its properties. The project is a genuine Astro-Particle Physics projects, at the interface between Astronomy and Particle Physics. Strong computing skills are required together with basic knowledge of Particle Physics, Quantum Field Theory, Statistical mechanics and Astrophysics. If you wish to discuss any details of the project informally, please contact Pasquale Di Bari, SHEP research group, Email: email@example.com, Tel: +44 (0) 23.
URL for home page of supervisor (and optionally co-supervisor): Pasquale Di Bari home page: Keywords: Applied Physics, Astrophysics, Computer Science, Fluid Dynamics Support: All studentships provide access to our unique. Figure: Snapshot from ab initio molecular dynamics (AIMD) simulation of peptide in water with the ONETEP linear-scaling DFT program. Project Ref: NGCM-0099 Available: Yes Supervisor: Chris-Kriton Skylaris (90%) Research Group: Computational systems Chemistry Co-supervisor: Syma Khalid (10%) Email: Research Group: Computational systems Chemistry Research Area: Project Description: Conventional Density Functional Theory (DFT) calculations are limited to a few hundred atoms at most as the computational effort increases with the third power of the number of atoms. To overcome this severe limitation we have developed a unique reformulation of DFT with computational cost that increases only linearly, and allows calculations with thousands of atoms. Localised orbitals are optimised in situ, and linear-scaling is achieved by taking advantage of the exponential decay of the density matrix according to the physical principle of near-sightedness of electronic matter. However, on its own, the ability to do large-scale quantum calculations is still not enough to solve real problems of industrial relevance because molecules, biomolecules and nanoparticles are not isolated but interact strongly with each other and their environment (e.g. Solvent) and are in constant thermal motion.
Therefore, this PhD will be focused towards developing new models with which to improve and augment our quantum chemistry simulations in order to achieve the required level of realism for the quantum system and its environment. These developments will be in the area of multiscale models which interface a high level of theory for the system of interest with a lower level of theory for its environment (e.g.
Solvent models, lower level quantum and classical theories, such as polarisable force fields). Further possible developments could include novel, more accurate DFT methods which connect with wavefunction-based methods or electronic response to external probes, as required in the simulation of various spectroscopies. The implementation of these highly non-trivial theories will need to be formulated within the localised wavefunction theoretical framework which is required for the linear-scaling computational effort. Modern software engineering principles will need to be used for these developments as they are intended for a high-quality parallel code with a large user and developer base. The new methods that will be developed during this PhD will open the way for simulations with an unprecedented level of realism in grand-challenge applications such as the simulation of organic photovoltaic materials.
If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: firstname.lastname@example.org, Tel: +44 (0) 23. Keywords: Applied Mathematics, Applied Physics, Computer Science, Energy, Materials Science, Software Engineering Support: All studentships provide access to our unique. Figure: One drug target protein from a ONETEP calculation, showing a contour of electron density. Project Ref: NGCM-0100 Available: Yes Supervisor: Chris-Kriton Skylaris (80%) Research Group: Computational systems Chemistry Co-supervisor: Jon Essex (20%) Email: Research Group: Computational systems Chemistry Research Area: Project Description: Computational simulation plays an important role in the early stages of the development of new drugs by identifying molecules (potential drugs) which can bind to biomolecular targets (e.g. Sites in a protein) with high affinity and selectivity.
This process involves several stages. Crude but computationally inexpensive methods (e.g. Docking) are initially used to scan huge libraries of molecules and reduce the number of candidates. Eventually a small number of the best leads can be refined with computationally more demanding but also more accurate approaches based on classical and statistical mechanics in order to compute relative free energies of binding.
This is a particularly challenging area as these methods require generating and sampling a large number of biomolecular configurations, in order to capture the entropic contribution to the binding of the drug to the target. For each of these configurations we need to have a very accurate evaluation of its energy. However, commonly used approaches depend on the use of empirical classical mechanics force fields for the generation of configurations and their energies. These have limited accuracy, as they cannot capture explicitly important energy contributions such as the electronic polarisation and charge transfer that occur in a biomolecular association event. The limitations of force fields are more severe when the molecules considered are different from the parameterisation of the force field, which is often the case when searching for new drugs.
The goal of this project is to overcome the force field limitations in biomolecular free energy calculations by employing large-scale first principles quantum chemistry calculations. To achieve this goal we will develop hybrid free energy methods which start with force fields to compute free energies of different ligands but then correct errors by computing the free energy of mutation from the classical to the quantum description. This work will build on our previous experience in this area [1,2] and will use the ONETEP linear-scaling DFT program , which we develop in our group. Particular challenges in this project will be the development of free energy methods that have high configurational overlap between the classical and the quantum description and produce correct ensembles of structures.
Energy Decomposition Analysis (EDA)  will be used on the DFT calculations to dissect the protein-drug interaction in terms of energy components (such as electrostatic, exchange, polarisation, charge transfer) and into particular chemical functional groups, providing information for subsequent chemical modifications to improve the activity. The new methods will be validated in actual protein-ligand targets of relevance to the pharmaceutical industry. S.
Tautermann, and C.-K. Skylaris, Proteins 82(2014) 3335. C. Tautermann, C. Woods, and C.-K. B119(2015) 7030-7040. C.-K. Mostofi and M. Phys.122(2005) 084119. M.
Tautermann and C.-K. Skylaris, Chem. If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: email@example.com, Tel: +44 (0) 23. Keywords: Applied Mathematics, Applied Physics, Biochemistry, Bioinformatics, Computer Science, Energy, Materials Science, Software Engineering Support: All studentships provide access to our unique. Figure: Artistic rendering of the interaction between a gold nanoparticle (larger ellipsoid), an excited molecule (bright yellow-red spot) and a flat specular metal surface. All are embedded in a liquid crystal, a birefringent medium with uniaxial molecule represented by the thin red ellipsoids. The sharpness of the gold nanoparticle tip and its closeness to the surface enhance the interaction of the molecule with light, giving rise to a much stronger emission.
Project Ref: NGCM-0101 Available: Yes Supervisor: Giampaolo DAlessandro (Mathematical Sciences, Applied Mathematics) Research Group: Soft Photonics Systems Co-supervisor: Malgosia Kaczmarek (Physics & Astronomy, Quantum Light & Matter) Email: Research Group: Soft Photonics Systems Research Area: Project Description: The interaction of light with very small particles is a treasure trove of surprises. The classical example is the Lycurgus cup : gold nanoparticles embedded in the glass make it look green in reflected light, but red when the light shines through it. Modern examples include surfaces covered with small (70nm) cubes that have very sharp and deep absorption lines, making them perfect absorbers for some colours . Even for an individual particle, the effects can be significant . Such beautiful examples can be demonstrated experimentally, but typically require complex and expensive cleanroom techniques.
A much more elegant alternative is to use soft, organic materials to mediate the organisation of particles and their response to light. Such research is still at a preliminary stage, partly because of the lack of suitable models to guide the fabrication. Indeed, it is intriguing that the simplest systems to build, i.e. Random assemblies of particles, are the hardest to model and in practice beyond current algorithms.The first questions to ask are: Can we achieve a narrow and tunable resonance/interaction by changing the medium around particles, e.g. Using surfactants, polymers or liquid crystals? Can we model collections of many particles? In this project, we will address these challenges by designing new computational models for both single and many particle simulations using Greens functions methods developed by our collaborators at the University of Strathclyde, Glasgow.
These solve the interaction of light with matter by reducing it to an integral equation on the surface of the particle. The lower dimensionality of the problem makes it not only computationally efficient, but also identifies the modes of the field, i.e.
Special solutions of the electromagnetic equations, that dominate the interaction. This is key to simulate large assemblies of particles. We will aim to extend the Greens function methods to include soft matter, write a computational development and testing tool and validate it against other techniques and experiments that will be carried out independently in Physics and Astronomy. The tool will be released as open source for the benefit of researchers in nano-structured materials in academia and industry. We are looking for an applicant with a background in physics, mathematics, engineering, or computer science, and an appetite to learn and research across conventional discipline boundaries. The stipend is at the standard EPSRC levels. More details on facilities and computing equipment are available If you wish to discuss any details of the project informally, please contact Giampaolo DAlessandro, Email: firstname.lastname@example.org, Tel: +44 (0) 2380 598345 Keywords: Applied Mathematics, Applied Physics, Materials Science, Software Engineering Support: All studentships provide access to our unique.
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