Computational Modelling Group

A Fast Multipole Method for the Bessel potential

Marc Molinari, Simon Cox (Investigators), Neil O'Brien

The fast multipole method (FMM) proposed by Greengard and Rokhlin provides a method by which the O(N-squared) many-body problem can be reduced to O(N) complexity. In this project, a multipole method is developed to calculate the energy of a system of vortices in a high temperature superconductor, where the many-body interactions give rise to rich and complex physics. The method developed here is suitable for systems where the interactions are governed by a Bessel potential rather than the usual logarithmic potentials occurring in gravitational and electrostatic problems. We derive and apply vectorised forms of the Gegenbauer addition formulae in order to achieve the O(N) scaling associated with fast multipole methods.

A habitat suitability model for predicting coral reef distributions in the Galápagos Islands

Terence Dawson (Investigator)

As part of a wider project developing a conservation strategy for the marine environment of the Galapagos Islands, this research used multi-variate modelling techniques to develop a habitat suitability prediction model for coral reefs.

Adding social ties to the Schelling model

Seth Bullock, Sally Brailsford (Investigators), Elisabeth zu-Erbach-Schoenberg

The Schelling model is an abstract model for segregation in
a spatially arranged population. We extended the traditional model by the addition of a dynamic social network. The social network influences the spatial dynamics of agents moving on the grid by changing the agents’ evaluation of their neighbourhood. In turn, the spatial arrangement influences the change of the social network.

Advanced modelling for two-phase reacting flow

Edward Richardson (Investigator)

Engine designers want computer programs to help them invent ways to use less fuel and produce less pollution. This research aims to provide an accurate and practical model for the injection and combustion of liquid fuel blends.

Aerofoil noise

Richard Sandberg (Investigator)

High-performance computing is used to identify noise sources on aerofoils.

Amorphous Computation, Random Graphs and Complex Biological Networks

Seth Bullock (Investigator)

This interdisciplinary research collaboration arose within the Simple Models of Complex Networks research cluster funded by the EPSRC www.epsrca.ac.uk through the Novel Computation Initiative. Here, leading groups from the Universities of Leeds, Sheffield, Nottingham, Southampton, Royal Holloway and King’s College and industrial partners BT are brought together for the first time to develop novel amorphous computation methods based on the theory of random graphs.

An investigation in to the effects of information provision on driver learning

Ben Waterson, Hans Fangohr (Investigators), James Snowdon

This work aims to better understand and model the role of individual learning and experience on driver route choice. We intend to demonstrate that vehicle-driver agent based models stand alone in being able to capture the complex reciprocal interactions between drivers and their environment, and allow us to incorporate the effects of prior knowledge from previous trips and advice from official information sources and social networks.

An Investigation into the Cascade Effect of Mergers on the Global Financial Markets

Seth Bullock, Antonella Ianni (Investigators), Camillia Zedan

An investigation into the external effects that horizontal mergers have on the interconnected global markets.

Automated selection of suitable atmospheric calibration sites for satellite imagery

Robin Wilson (Investigator)

Ground calibration targets (GCTs) play a vital role in atmospheric correction of satellite sensor data in the optical region, but selecting suitable targets is a subjective and time- consuming task. This project is developing methods to automatically select suitable GCTs, using a combination of remotely sensed multispectral and topographic data.

B-meson coupling with relativistic heavy quarks

Jonathan Flynn (Investigator), Patrick Fritzsch, Dirk Broemmel

We non-perturbatively compute the coupling between B* and B pi meson states relying on relativistic heavy quarks and domain wall light fermions. The coupling is of importance for an effective description of hadronic heavy meson decays.

Cavity-Mediated Cooling

Peter Horak, Timothy Freegarde (Investigators), Andre Xuereb

Optical resonators enhance the interaction of light with matter while simultaneously acting as a temporal buffer. Both effects can be exploited to generate light-induced friction, or cooling, forces on atoms, molecules, or micromirrors. We investigate various aspects of these effects through numerical simulations, assisted by approximate analytical models, in this EPSRC and ESF sponsored project.

Cellular Automata Modelling of Membrane Formation and Protocell Evolution

Seth Bullock (Investigator), Stuart Bartlett

We simulate the meso-level behaviour of lipid-like particles in a range of chemical and physical environments. Self-organised protocellular structures can be shown to emerge spontaneously in systems with random, homogeneous initial conditions. We aim to take the current model further and explore more complex chemical scenarios in which a broad range of evolutionary behaviours will be exhibited.

Chaotic Analysis of Partial Discharge

Paul Lewin

The deterministic character of PD pulses predicted by theory can experimentally (real and numerical) be shown to be existent. Finding characteristic patterns in phase space enables field-data PD detection with high reliability.

Complexity in Modelling Electric Marine Propulsive Devices

Suleiman Sharkh, Neil Bressloff, Hans Fangohr (Investigators), Aleksander Dubas

This project involves the simulation of turbulent flow around a marine rim-driven thruster and the complex interaction of flow features involved through computational fluid dynamics.

Computational chemistry study on the interaction mechanism of imidazolium based ionic liquid lubricants with metal surface

Ugur Mart (Investigator)

We propose a fundamental research to investigate the interaction mechanism of ionic liquids (ILs) with metal surfaces, molecular structure and organization on the surface along with chemical reactions using computational chemistry methods at molecular level.

Computational electromagnetic modelling of 3D photonic structures

Marc Molinari, Darren Bagnall, Simon Cox (Investigators), Asa Asadollahbaik, Elizabeth Hart

Nano-structured materials can provide very specific and often very special optical effects which can be exploited for a large range of optical applications including wavelength filters, LEDs, micro-lasers, HDTV, solar-cell coatings, optical high-Q fibres, diffraction gratings, polarisation devices, optical switches, etc. This research in “Computational Electromagnetic Modelling of 3D Photonic Structures” aims to address the need for accurate and fast three-dimensional modelling, simulation and analysis processes in the photonics industry. A FEM/FDTD software suite will be developed to simulate Maxwell’s field equations and thin-film quantum effects (plasmons) in the visible and near-infrared EM frequency spectrum. The results obtained from running the software on suitable compute clusters will then be compared to the analysis results of experimentally manufactured materials. We will investigate structures occurring in nature such as iridescent butterfly wings, white/black reflecting beetle shells, etc., and aim to optimise artificially designed structures with periodic, quasi-periodic and random configurations.

Computational Methods for Aircraft Noise Prediction

Gwenael Gabard (Investigator), Albert Prinn

The aim of this project is to develop and test an efficient flow acoustics solver based on the finite element method and the potential flow theory.

Cosmological evolution of supermassive black holes in the centres of galaxies

Anna Kapinska (Investigator)

Abstract to be added...

DePuy Technology Partnership

Mark Taylor (Investigator), Adam Briscoe

This initiative concerns the transfer of knowledge between three key institutions (University of Southampton, University of Leeds and University of Hamburg) and DePuy International limited. The project is concerned with the ongoing advancement of technology used in orthopaedic devices.

Designer 3D Magnetic Mesostructures

Hans Fangohr (Investigator), Matteo Franchin, Andreas Knittel

A new electrodeposition self-assembly method allows for the growth of well defined mesostructures. This project's aim is to use this method in order to fabricate supraconducting and ferromagnetic mesostructures. Numerical methods based on well-established models are used in order to characterise the grown structures.

Development of a novel Navier-Stokes solver (HiPSTAR)

Richard Sandberg (Investigator)

Development of a highly efficient Navier-Stokes solver for HPC.

Development of wide-ranging functionality in ONETEP

Chris-Kriton Skylaris (Investigator), Jacek Dziedzic

ONETEP is at the cutting edge of developments in first principles calculations. However, while the fundamental difficulties of performing accurate first-principles calculations with linear-scaling cost have been solved, only a small core of functionality is currently available in ONETEP which prevents its wide application. In this collaborative project between three Universities, the original developers of ONETEP will lead an ambitious workplan whereby the functionality of the code will be rapidly and significantly enriched.

Discrete ECogeomorphic Aeolian Landscape (DECAL) modelling

Joanna Nield (Investigator)

DECAL is a cellular automaton based model which incorporated mutual feedback processes between geomorphic forcing and ecological growth to investigate fundamental controls, self-organising and non-linear behaviour in semi-arid aeolian dune environments. This project explores landscape evolution and disturbance response, developing a phase-space in which dune fields can be quantified.

Dynamag: computational magnonics

Hans Fangohr, Atul Bhaskar (Investigators), Matteo Franchin, Andreas Knittel

Analytical treatment of long range magneto-dipole interactions is a bottle-neck of magnonics and more generally of the theory of spin waves in non-uniform media. This project develops a theoretical framework for analysis of magnonic phenomena in magnetic nano-structures, including isolated nano-elements, arrays of those, and extended magnonic crystals. The DYNAMAG project is funded by the EU FP7 and the DST of India.

Dynamics of interacting magnetic nanoparticles

Thomas Fischbacher (Investigator), Maximilian Albert

The project aims at extending the micromagnetic simulation framework 'nmag' developed at the University of Southampton to enable it to handle dynamic geometries. The extended framework will then be used to study systems such as interacting magnetic nanoparticles.

Electrostatic embedded energy calculations of proteins, using the ONETEP DFT code

Chris-Kriton Skylaris (Investigator), Stephen Fox, Chris Pittock

Calculating the energy of a biomolecule in solvent, using quantum mechanics (QM) is possible, but extremely challenging, even with linear-scaling QM methods like ONETEP. Using electrostatic embedding, a novel twist on the existing QM/MM method is used to calculate the binding energy of a small ligand to a solvated protein, increasing the accuracy and realism of our general project work.

Fluid Loads and Motions of Damaged Ships

Dominic Hudson, Ming-yi Tan (Investigators), Christian Wood, James Underwood, Adam Sobey

An area of research currently of interest in the marine industry is the effect of damage on ship structures. Research into the behaviour of damaged ships began in the mid nineties as a result of Ro-Ro disasters (e.g. Estonia in 1994). Due to the way the Estonia sank early research mainly focused on transient behaviour immediately after the damage takes place, the prediction of capsize, and of large lateral motions. Further research efforts, headed by the UK MoD, began following an incident where HMS Nottingham ran aground tearing a 50m hole from bow to bridge, flooding five compartments and almost causing the ship to sink just off Lord Howe Island in 2002. This project intends to answer the following questions:
“For a given amount of underwater damage (e.g. collision or torpedo/mine hit), what will be the progressive damage spread if the ship travels at ‘x’ knots? OR for a given amount of underwater damage, what is the maximum speed at which the ship can travel without causing additional damage?”

Fluid Structure Interactions of Yacht Sails

Stephen Turnock (Investigator), Daniele Trimarchi

The research is the main subject of the PhD topic. It regards the application of fluid structure interaction techniques to the domain of yacht sails simulation

Fracturing of small social networks

Seth Bullock, Sally Brailsford (Investigators), Elisabeth zu-Erbach-Schoenberg

A connected social network is a very important factor for the success of groups and organisations. We investigate which factors make a group more resistant to the effects of disagreements which commonly happen in small social networks.

Generating Optimal Ensembles of Earth System Models

Simon Cox (Investigator), Elizabeth Hart, Andras Sobester

GENIE is an Earth system model of intermediate complexity. As with other climate models, the tuning of its parameters is essential for providing reliable long-term forecasts of Earth system behaviour. We apply a multi-objective optimization algorithm to the problem. The aim of the tuning exercise is to find the optimal values for the free parameters that produce and euqilibrium model end state with the closest fit to equivalent observational data.

Generic Operational Simulation of Civil Unmanned Air Vehicle Operations

Kenji Takeda, James Scanlan (Investigators)

This project creates a generic operational simulation of Unmanned Air Vehicle Operations. UAVs can be valued for their mission-suitability and compared against various configurations.

Gravitational waves from neutron stars

Ian Hawke (Investigator)

Gravitational waves, once detected, will give information about the extremes of space and time. Compact objects such as neutron stars are perfect locations for generating such waves.

Hadronic structure on the computer

Jonathan Flynn (Investigator), Dirk Broemmel, Thomas Rae, Ben Samways

In experiments at the Large Hadron Collider (LHC) at CERN, Geneva, the interactions that occur between the colliding particles (protons in this case) can be factorised into a simple scattering between two constituent particles, called quarks, followed by a hadronisation process, which describes the dynamics of forming the bound proton states. Quarks are particles within the proton that bind to form composite particles (hadrons) such as a proton. The scattering process can be computed relatively easily, but hadronisation is intrinsically non-perturbative and hard to calculate. Lattice QCD (computer simulation of QCD on a discrete space-time lattice) provides our only known first-principles and systematically-improvable method to address problems like hadronisation. This project uses Iridis to extract parton distribution amplitudes which are experimentally inaccessible, but needed to describe the quark structure of hadrons.

High-resolution shock-capturing (HRSC) methods for elastic matter in general relativity

Carsten Gundlach, Ian Hawke (Investigators)

We are designing HRSC methods for numerical simulation of elastic matter coupled to general relativity and later magnetic fields, with the ultimate aim of simulating old neutron stars, which have elastic crusts.

How far can we stretch the MARTINI?

Syma Khalid (Investigator), Ric Gillams

To date, coarse-grained lipid models have generally been parameterised to ensure the correct prediction of structural properties of membranes, such as the area per lipid and the bilayer thickness. The work described here explores the extent to which coarse-grained models are able to predict correctly bulk properties of lipids (phase behaviour) as well as the mechanical properties, such as lateral pressure profiles and stored elastic stress in bilayers. Such an evaluation is crucial for understanding the predictive capabilities of coarse-grained models.

Hybrid quantum and classical free energy methods in computational drug optimisation

Jonathan Essex, Chris-Kriton Skylaris (Investigators), Christopher Cave-Ayland

This work is based around the application of thermodynamics and quantum mechanics to the field of computational drug design and optimisation. Through the application of these theories the calculation of the physical properties of drug-like molecules is possible and hence some predictive power for their pharmaceutical activity in vivo can be obtained.

Hybrid RANS/LES methods

Richard Sandberg (Investigator), Markus Weinmann

Novel hybrid RANS/LES methods are developed for more accurate and efficient simulation of flow over complex geometries.

Immunotherapy Research: Modelling MHC Class I Complex Assembly

Timothy Elliott, Jorn Werner (Investigators), Alistair Bailey

This project uses mathematical modelling and simulation to investigate mechanisms by which our cells process and present biological information that is used by our immune system to distinguish between healthy and diseased cells.

Is fine-scale turbulence universal?

Richard Sandberg (Investigator)

Complementary numerical simulations and experiments of various canonical flows will try to answer the question whether fine-scale turbulence is universal.

Jet noise

Richard Sandberg (Investigator), Neil Sandham

Direct numerical simulations are used to investigate jet noise.

Kaon to two pion decays in lattice QCD

Jonathan Flynn (Investigator), Elaine Goode, Dirk Broemmel

We calculate kaon decay amplitudes on the lattice so we may compare the Standard Model to experiment.

Lagrangian modelling of ecosystem dynamics at the Bermuda Atlantic Time-series Study station

Tom Anderson, Seth Bullock (Investigators), Melissa Saeland

Focus in the marine ecosystem modelling community is starting to shift towards the use of Lagrangian, agent-based models as these are believed to produce more realistic results. The basic assumptions behind these models have not been thoroughly tested, and this project aims to undertake a detailed study of Lagrangian marine ecosystem models, before creating one to investigate the dynamics at the Bermuda Atlantic Time-series Study station (BATS).

Laminar to Turbulent Transition in Hypersonic Flows

Neil Sandham, Heinrich Luedeke

Understanding of laminar to turbulent transition in hypersonic boundary-layer flows is crucial for re-entry vehicle design and optimization. The boundary-layer state directly affects the temperatures on the vehicle surface and its viscous drag. Therefore transition has to be considered to correctly compensate for drag and to properly design the thermal protection system.
For the proposed study, in order to obtain a clear understanding of the transition process, the configuration is kept as simple as possible by varying only a minimum number of parameters affecting transition on a simple test geometry such as a swept ramp at different sweep angles. To investigate the influence of such sweep angles on the transition process in the hypersonic regime, Direct Numerical Simulations (DNS) of the turbulent flow field are carried out on the Iridis cluster.

Laser-Induced Forward Transfer Nano-Printing Process - Multiscale Modelling, Experimental Validation and Optimization

Kai Luo, Rob Eason (Investigators)

LIFT is a direct-write microfabrication and micro/nano printing technique that has received much attention in the research communities and industries in recent years. It offers significant advantages over other competing printing methodologies and has potential applications in many high-tech high-value industries. The method is modelled, studied and optimised using computational techniques in this work.

Lyotropic phase transitions of lipids studied by CG MD simulation and experimental techniques

Syma Khalid (Investigator), Josephine Corsi

A study of the phase behaviour of cationic lipid - DNA complexes such as those used for transfection by coarse grained molecular dynamics simulation. Lipid systems studied include DOPE, DOPE/DNA and DOPE/DOTAP/DNA. Structural parameters and phase behaviour observed computationally have been compared with those gained using Small Angle X-ray Scattering (SAXS) and polarising light microscopy techniques.

Mathematical modelling of plant nutrient uptake

Tiina Roose (Investigator)

In this project I will describe a model of plant water and nutrient uptake and how to translate this model and experimental data from the single root scale to the root branching structure scale.

Measuring biomolecules - improvements to the spectroscopic ruler

Pavlos Lagoudakis, Tom Brown (Investigators), Jan Junis Rindermann, James Richardson

The spectroscopic ruler is a technique to measure the geometry of biomolecules on the nm scale by labeling them with pairs of fluorescent markers and measuring distance dependent non-radiative energy transfer between them. The remaining uncertainty in the application of the technique originates from the unknown orientation between the optical dipole moments of the fluorescent markers, especially when the molecule undergoes thermal fluctuations in physiological conditions. Recently we introduced a simulation based method for the interpretation of the fluorescence decay dynamics of the markers that allows us to retrieve both the average orientation and the extent of directional fluctuations of the involved dipole moments.

Meshless Methods for Photonic Crystal Modelling

Kamal Djidjeli, Marc Molinari, Simon Cox (Investigators), Neil O'Brien, Elizabeth Hart

We apply meshless methods to the problems of simulating photonic crystals. The meshless methods utilise compactly-supported radial basis functions (CSRBFs) and offer a promising alternative to the conventional plane-wave expansion method for calculating the band structure of photonic crystals.

Miscible multiphase systems with phase transition

Andrea Boghi

We aim to develop the computational model for the miscible displacement of liquid occupying a porous bulk, as, for instance, in the processes of vegetable solvent extraction, soil remediation or enhanced oil recovery. All these process includes the dissolution of solute and the displacement of solution from porous media. The focus of our current research work is, therefore, twofold: (i) to develop and verify a theoretical model for an evolving miscible displacement, by taking into account dynamic surface tension and mass diffusion through the interphase boundary, and (ii) to provide a model for the solute/solvent displacement from the porous volume.

Modelling Macro-Nutrient Release & Fate Resulting from Sediment Resuspension in Shelf Seas

Chris Wood

This study involves adapting a previously-published model to take into account the effect resuspension events (both natural and anthropogenic) may have on nutrient dynamics at the sediment-water interface, and hence produce better estimates for the total nutrient budgets for shelf seas.

Modelling micromagnetism at elevated temperature

Hans Fangohr (Investigator), Dmitri Chernyshenko

The project aim is to develop a multiscale multiphysics model of
micromagnetism at elevated temperatures combining finite
element/finite difference modelling with atomistic simulations for
material parameter. The tool will be used to guide the development of the next generation magnetic data storage technology: heat assisted magnetic recording.

Modelling neuronal activity at the knee joint

Mark Taylor, Tiina Roose (Investigators), Gwen Palmer

The function of the knee joint is reliant on proprioception, which involves the response of nerve endings in the tissues at the joint. This project will be concentrating on the neuronal activity, caused by mechanical stimuli, of the more common receptors found at the knee (Ruffini, Paciniform, Golgi and Nociceptor).

There are three stages to this project:
1. Modelling the behaviour of each individual receptor, with the use of the Hodgkin-Huxley model [1].
2. These models will then be applied to the soft tissues around a knee, where a global deformation of the tissue will result in local stimulation of receptors.
3. The soft tissue models will then be applied to structures in the knee.

[1] - Hodgkin, A.L. and A.F. Huxley, A quantitative description of membrane current and its application to conduction and excitation in nerve. Journal of Physiology, 1952. 117: p. 500-544.

Modelling power output and wake effects in tidal stream turbine arrays

William Batten (Investigator), Matthew Harrison, Luke Blunden

The PhD research is regards the investigation of modelling techniques for simplifying turbine simulation so that models of large arrays can be investigated.

Molecular Fragments in Inhibitor Design

Jonathan Essex (Investigator), Michael Bodnarchuk

Fragment-Based Drug Discovery (FBDD) has emerged as an important tool in the drug discovery process. Instead of screening entire drug molecules, FBDD screens molecular fragments; constituents which make up drug molecules. A computational approach to identifying fragment binding is currently being sought which also yield binding free energy estimation.

Multi-objective design optimisation of coronary stents

Neil Bressloff, Georges Limbert (Investigators), Sanjay Pant

Stents are tubular type scaffolds that are deployed (using an inflatable balloon on a catheter), most commonly to recover the shape of narrowed (diseased) arterial segments. Despite the widespread clinical use of stents in cardiovascular intervention, the presence of such devices can cause adverse responses leading to fatality or to the need for further treatment. The most common unwanted responses of inflammation are in-stent restenosis and thrombosis. Such adverse biological responses in a stented artery are influenced by many factors, including the design of the stent. This project aims at using multi-objective optimisation techniques to find an optimum family of coronary stents which are more resistant to the processes of in-stent restenosis (IR) and stent thrombosis (ST).

Multi-scale simulations of bacterial outer-membrane proteins

Syma Khalid (Investigator), Jamie Parkin

Using Iridis to run multiple simulations, I aim to simulate the outer membrane proteins of Pseudomonas aeruginosa, using X-ray crystal structures of proteins only recently resolved by Bert van den Berg, University of Massachusetts. By modelling the proteins in a realistic P. aeruginosa outer membrane, I am to gain insight into the binding of these proteins to specific substrates and their function.

Multiscale modelling of biological membranes

Jonathan Essex (Investigator), Mario Orsi

Biological membranes are complex and fascinating systems, characterised by proteins floating in a sea of lipids. Biomembranes, besides being the fundamental structures employed by nature to encapsulate cells, play crucial roles in many phenomena indispensable for life, such as growth, energy storage, and in general information transduction via neural activity. In this project, we develop and apply multiscale computational models to simulate biological membranes and obtain molecular-level insights into fundamental structures and phenomena.

Multiscale Simulation of Cellular Calcium Signalling

Hans Fangohr, Jonathan Essex (Investigators), Dan Mason

Calcium ions play a vitally important role in signal transduction and are key to many cellular processes including muscle contraction and cell apoptosis (cell death). This importance has made calcium an active area in biomedical science and mathematical modelling.

MXL Project

Mark Taylor, Junfen Shi (Investigators)

‘MXL’ is short for “Enhanced patient safety by computational Modelling from clinically available X-rays to minimise the risk of overload and instability for optimised function and Longevity”. This is an international EU-funded project which the Bioengineering Sciences Research Group at Southampton is involved in. For more information, visit http://www.m-x-l.eu

nano-CMOS

Mark Zwolinski (Investigator), Michael Merrett

Modelling random device variations within systems using nano-CMOS technologies.

Network Analysis of Roman Transport Routes in the Imperial Roman Mediterranean

David Potts

This research is designed to explore the nature of the relationships between Portus, Rome, and other selected ports in the Mediterranean and to establish patterns and the changing nature of trading networks derived from the distribution of known Roman artefacts.

Nmag - computational micromagnetics

Hans Fangohr, Thomas Fischbacher (Investigators), Matteo Franchin, Andreas Knittel, Maximilian Albert, Dmitri Chernyshenko, Massoud Najafi, Richard Boardman

Nmag is a micromagnetic simulation package based on the general purpose multi-physics library nsim. It is developed by the group of Hans Fangohr and Thomas Fischbacher in the School of Engineering Sciences at the University of Southampton and released under the GNU GPL.

Nmag finite difference

Hans Fangohr (Investigator), Dmitri Chernyshenko, Matteo Franchin, Massoud Najafi

The goal of this project is to extends the finite element based micromagnetic simulation tool Nmag by the finite difference based extension Nmagfd and so to get an simulation tool where the user can easily switch between the used discretization method.

Non-Perturbative Renormalisation on the Lattice

Jonathan Flynn (Investigator), Dirk Broemmel, Thomas Rae

In this project we compute renormalisation factors for various physical observables in a non-perturbative lattice framework. Renormalisation hereby arises due to a fundamental scale dependence of the physical processes.

Nonequilibrium Dynamics of Atomic Gases in Optical Lattices

Sophie Marika Reed

Many-body, quantum systems exhibit emergent properties which allows for quantum events to influence properties on macroscopic scales. Such emergent properties are studied using stochastic phase-space techniques.

Nonlinear Optical Pulse Propagation

Peter Horak, Francesco Poletti (Investigators)

The work is concerned with the propagation of high-power short-pulse propagation in microstructured fibres or waveguides. Dispersion properties and optical nonlinearities are exploited for pulse shaping techniques in space, time, and frequency. Investigated microstructures include silica or soft-glass templates, gas-filled capillaries, and semiconductor-filled fibres, and optical wavelengths range from the X-ray to the mid-infrared regime.

Nonlinear Optics in Structured Material

Peter Horak, Neil Broderick (Investigators)

Structured materials such as photonic crystals, optical fibres, Bragg gratings etc. are the ideal material for nonlinear optics. Properly engineered materials allows one to control which nonlinear interactions are observed and enhanced whilst other nonlinear interactions can be neglected. This work looks both at fundamental ideas as well as the fabrication of devices for advanced telecommunications.

OCCASION: Overcoming Capacity Constraints - A Simulation Integrated with Optimisation for Nodes

OCCASION is a collaboration between TRG and the Schools of Mathematics and Management. The project's objective is to identify and investigate innovative methods of increasing the capacity of nodes (i.e. junctions and stations) on the railway network, without substantial investment in additional infrastructure. To this end, a state-of-the-art review of recent and ongoing work in this area will be conducted, followed by the development of tools to (i) assess existing levels of capacity utilisation at nodes, and (ii) investigate options for re-routeing and re-scheduling trains, with a view to reducing capacity utilisation levels. These tools will be used in combination to develop solutions delivering reduced levels of capacity utilisation, and thus increases in capacity and/or service reliability. Incremental changes to existing railway technologies (e.g. improved points) and operating practice (e.g. relaxations of the Rules of the Plan) will be investigated, as will concepts from other modes (e.g. road and air transport) and sectors (e.g. production scheduling).

On Simulations investigating drop diameter-charge distributions in electrostatically atomized liquid sprays

Gabriel Amine-Eddine (Investigator), John Shrimpton

Liquid sprays are atomized using electrostatic methods in many scientific, industrial and engineering applications. Due to jet and droplet breakup mechanisms, these spray plumes contain a range of drop diameters with a range of droplet charges. As a result of space charge repulsion forces between droplets, a wide range of inertial characteristics is observed. Past experimental evidence suggests a complex correlation between drop charge and drop diameter. It is suspected that this correlation is based on parameters such as spray specic charge, injection velocity and atomizer orice diameter. Since primary atomization is a strongly non-linear process, with electrical and aerodynamic forces contributing to the atomization process, it is reasonable to suspect a distribution of charge levels across each drop diameter class. Using an transient charged spray CFD code we have performed simulations to investigate standard charge-diameter models for predicting the dynamics of poly-disperse hydrocarbon sprays. Using PDA data from previously published experiments and comparing statistical observations and trends to our simulations, we hope to gain some understanding as to the exact statistical and physical relationship to the drop charge-diameter correlations for electrostatically atomized liquid sprays.

Operational Simulation of the Solent Search-and-Rescue environment

James Scanlan, Kenji Takeda, Hans Fangohr (Investigators), Ben Schumann

This project aims to identify useful metrics for a proposed Search-and-Rescue UAV and test it virtually in a realistic environment.

Prediction of orifice flow flooding rates through generic orifices

Dominic Hudson, Ming-yi Tan (Investigators), Christian Wood, Adam Sobey

This presearch concentrates on the modelling of compartment flooding rates following the occurrence of damage in a ship's side shell. Typical state of the art flooding models use Torricelli’s formula to calculate flooding rates using a constant co-efficient of discharge (Cd). Based on Bernoulli’s theorem, turbulence and viscosity effects are not included using a Cd independent of damage shape or size. Previous work indicates that this assumption over-simplifies the problem to an extent where the flooding rates used for calculation are in error. This project will use CFD validated by experiment to calculate flooding rates for a large number of cases from which a 'krigged' response surface will be generated. Validity of the subsequent response surface will be interrogated.

Probing the oligomeric state and interaction surface of Fukutin Transmembrane Domain in lipid bilayer via Molecular Dynamics simulations

Nils Berglund

Fukutin Transmembrane Domain (FK1TMD) is localised to the endoplasmic reticulum or Golgi Apparatus within the cell where it is believed to function as a glycosyltransferase. Its localisation within the cell is thought to be mediated by the interaction of its N-terminal transmembrane domain with the lipid bilayers surrounding these compartments, each of which possess a distinctive lipid composition. Studies have revealed that the N-terminal transmembrane domain of FK1TMD exists as dimer within dilauroylphosphatidylcholine bilayers and this interaction is driven by interactions between a characteristic TXXSS motif. Furthermore residues close to the N-terminus that have previously been shown to play a key role in the clustering of lipids are shown to play a key role in anchoring the protein in the membrane.

Real-time CFD for helicopter flight simulation

Kenji Takeda (Investigator), James Kenny

Project aims to show how real-time computational fluid dynamics (CFD) could be used to improve the realism of helicopter flight simulators.

Reconstructing past lake conditions using sediment cores

Lake sediments can be analysed for the reconstruction of past environmental conditions, and past abundances of different species. These data are the first step in the creation of a simulation model which will investigate the dramatic fluctuations in environmental conditions in the East African Rift Valley soda lakes.

Scalability of Energy Efficient Routing Algorithms in WSN

Davide Zilli

This project compares two broad classes of routing algorithms for Wireless Sensor Networks, message flooding and single path, by means of a simulation model. In particular, we want to understand how the two scale in terms of energy efficiency on large networks of sensors.

Selection pressure for language and theory-of-mind in monkeys

Jason Noble (Investigator)

To what extent are the alarm calls of putty-nosed monkeys likely to be a good model for human language evolution? Simulation is used to classify evolutionary trajectories as either plausible or implausible, and to put lower bounds on the cognitive complexity required to perform particular behaviours.

Self-Force and Black Hole Inspirals

Sam Dolan (Investigator)

We use IRIDIS to compute the self-force acting on a solar-mass black hole orbiting a supermassive black hole.

Separation of timescales in models of complex networks

Seth Bullock (Investigator), Elisabeth zu-Erbach-Schoenberg, Connor McCabe

In many real-world systems several processes act on the system state. The way these processes interact can have implications for the resulting system state. We investigate how separation of the timescales of two processes influences the system's equilibrium state.

Simulating Hydro-geomorphic Changes in European Climate Hotspots

John Dearing (Investigator), Ying Wang

This project will simulate the behaviour of hydro-geomorphological processes in a fluvial system over decadal timescales is an important basis for research on catchment environmental management, especially with regards climate changes and human impacts on fluvial system.

Simulating the Write Process in Perpendicular Magnetic Media

Hans Fangohr (Investigator), Stuart Curtis

The project aims to use Nmag, a micromagnetics software package developed by the CMG to model the writing process in perpendicular magnetic recording.

Simulation modelling of habitat permeability for mammalian wildlife

Patrick Doncaster, Jason Noble (Investigators), Angela Watkins

Using and integrating least-cost models and agent-based simulations to explore the way in which mammals interact with, and hence move, through fragmented landscapes.

Simulation of Parking Choice Behaviour

Ben Waterson, Hans Fangohr (Investigators), James Snowdon

Exploring how psychological models of individual parking search behaviours can be combined into an accurate simulation of vehicle flows, allowing for assessment of the impact on searching traffic of different demand/ supply ratios, different driver population characteristics and different charging regimes.

Soft x-ray science on a tabletop

Peter Horak, Jeremy Frey, Bill Brocklesby (Investigators), Patrick Anderson

Complex numerical simulations are being performed to aid experimentalists at Southampton realize the next generation of high brightness tabletop sources of coherent soft x-rays.


Spatial Mobility in the Formation of Agent-Based Economic Networks

Antonella Ianni, Seth Bullock (Investigators), Camillia Zedan

An investigation into the effect of spatial mobility on endogenous economic network formation.

Spatially Embedded Complex Systems Engineering

Seth Bullock (Investigator)

SECSE brought together an interdisciplinary team of scientists working on an ambitious three-and-a-half year project titled. The research cluster spanned neuroscience, artificial intelligence, geography, and complex systems in an attempt to understand the role of spatial organization and spatial processes in complex networks within the domains of neural control, geo-information systems and distributed IT systems such as those implicated in air-traffic control.

Statistical model of the knee

Mark Taylor (Investigator), Francis Galloway, Prasanth Nair

Development of methods for large scale computational testing of a tibial tray incorporating inter-patient variability.

Stochastic computational methods for aero-acoustics

Gwenael Gabard (Investigator), Martina Dieste

Stochastic methods are used to synthesize a turbulent flow which is then used to model the sound radiated by an airfoil interacting with this turbulence. This approach is faster than performing a complete simulation of the flow field.

Stratified combustion physics and modelling

Edward Richardson (Investigator)

Full-resolution simulation data for turbulent combustion are used to investigate the fundamental impact, and practical modelling, of fuel-air stratification.

Structured low-rank approximation

Ivan Markovsky

Today's state-of-the-art methods for data processing are model based. We propose a fundamentally new approach that does not depend on an explicit model representation and can be used for model-free data processing. From a theoretical point of view, the prime advantage of the newly proposed paradigm is conceptual unification of existing methods. From a practical point of view, the proposed paradigm opens new possibilities for development of computational methods for data processing.

Study of global instability in separated flows at high Mach number

Neil Sandham, Zhiwei Hu (Investigators), Kangping Zhang

Flow instability is observed when extending two-dimensional (2D) stable flow into three-dimensional (3D). Development of instability varies along different spanwise length. Thresholds are also discovered for the flow studied to become instable.

Supersonic axisymmetric wakes

Richard Sandberg (Investigator)

Direct numerical simulations are used to shed more light on structure formation and evolution in supersonic wakes.

Surface moisture-induced feedback in aeolian environments

Joanna Nield (Investigator)

This project explores the importance of surface moisture for aeolian processes, particularly feedback between surface moisture and bedform sedimentation and migration.

Sustainable domain-specific software generation tools for extremely parallel particle-based simulations

Chris-Kriton Skylaris (Investigator)

A range of particle based methods (PBM) are currently used to simulate materials in chemistry, engineering, physics and biophysics. The 4 types of PBM considered directly in the proposed are molecular dynamics (MD), the ONETEP quantum mechanics-based program, discrete element modelling (DEM), and smoothed particle hydrodynamics (SPH).
The overall research objective is to develop a sustainable tool that will deliver, in the future, cutting edge research applicable to applications ranging from dam engineering to atomistic drug design.

The application of automated pattern metrics to surface moisture influences on modelled dune field development

Robin Wilson, Joanna Nield (Investigators)

Areas of sand dunes (known as dunefields) develop complex patterns over time. These are influenced by both the past and present environmental conditions, including surface moisture, vegetation distribution and human impact. This project develops a method of automated pattern analysis which allow the patterns produced by a large number of sand dune evolution simulations (performed using the DECAL model) to be quantified over time.

The effect of roughness upon turbulent supersonic flows

Neil Sandham (Investigator), Christopher Tyson

Understanding the interaction between surface roughness and supersonic air flows are crucial in the design of re-entry vehicles such as the space shuttle. Numerical simulations of these flows has been conducted in order to examine the relationship in order to attempt to achieve a much clearer understanding of the behaviour.

The Endogenous Formation of Economic Networks

Antonella Ianni, Seth Bullock (Investigators), Camillia Zedan

An investigation into endogenous network formation using a simple agent-based approach.

The ONETEP project

Chris-Kriton Skylaris (Investigator), Stephen Fox, Chris Pittock, Alvaro Ruiz-Serrano, Jacek Dziedzic

Program for large-scale quantum mechanical simulations of matter from first principles quantum mechanics. Based on theory and algorithms we have developed for linear-scaling density functional theory calculations on parallel computers.

The Origins of Communication Revisited

Jason Noble (Investigator), Jordi Arranz

Quinn (2001) sought to demonstrate that communication be- tween simulated agents could be evolved without pre-defined communication channels. Quinn’s work was exciting because it showed the potential for ALife models to look at the real origin of communication; however, the work has never been replicated. In order to test the generality of Quinn’s result we use a similar task but a completely different agent architecture. We find that qualitatively similar behaviours emerge, but it is not clear whether they are genuinely communicative. We extend Quinn’s work by adding perceptual noise and internal state to the agents in order to promote ritualization of the nascent signal. Results were inconclusive; philosophical implications are discussed.

The Role of Information in Price Discovery

Antonella Ianni, Seth Bullock (Investigators), Camillia Zedan

The recent economic crisis has highlighted a continued vulnerability and lack of understanding in the financial markets. In order to overcome this, many believe that current market models must be improved. Recently, a trend towards agent-based modelling has emerged. Viewing the economy as a complex system is beginning to be seen as key to explaining certain market characteristics that were originally considered anomalies.

One of the fundamental assumptions in economics is that of information efficiency: that the price of a stock reflects its worth, that all possible information about a security is publicly known, and that any changes to price take place instantaneously. In reality, however, this is not the case.

This project considers the use of agents in modelling economic systems and demonstrates the effect of information levels on price discovery using a simple market simulation.

Tissue Engineering

Tiina Roose (Investigator)

This project deals with applying mathematical and computational modelling techniques to answer questions that are useful for tissue engineering applications.

Transition to turbulence in high-speed boundary layers

Neil Sandham (Investigator), Nicola De Tullio

This work is focused on the numerical simulation of hypersonic transition to turbulence in boundary layers. We use direct numerical simulations of the Navier-Stokes equations to analyse the effects of different flow conditions and external disturbances on the transition process. The main objective is to gain insight into the different aspects of transition to turbulence at high speeds, which can lead to the design of new transition models and transition control techniques for high-speed flows.

Traveling and movement during European Late Prehistory

Patricia Murrieta Flores

This project has as main purpose to investigate through spatial analysis and computational modelling the variables and factors that influenced how humans traveled during prehistoric times.
One of the principal objectives will be to clarify the role that certain landscape elements (i.e megalithic monuments) played in terrestrial navigation and territorial definition.

This project is supported by CONACYT (Mexico) as a doctoral research by Patricia Murrieta-Flores under the supervision of Dr. David Wheatley (University of Southampton) and Dr. Leonardo Garcia Sanjuan (University of Seville, Spain). It also counts with the collaboration of Dr. Dimitrij Mlekuz (Gent University, Belgium).

Vortex Dynamics in High-Tc superconductors

Hans Fangohr (Investigator)

The dynamics of vortices in high temperature superconductors exhibits the complex and rich physics we expect from many body systems with competing interactions. Molecular Dynamics, Langevin Dynamics and Monte Carlo Computer simulations are carried out to understand this system in more detail.

Vortices in Spinor Bose-Einstein Condensates

Janne Ruostekoski (Investigator), Justin Lovegrove

We numerically study the effect of spin degrees of freedom on the structure of a vortex in a Bose-Einstein Condensate. Such objects are of interest as macroscopic examples of quantum phenomena, as well as for their analogies in other fields, such as cosmology and high energy physics.

Water Molecules in Protein Binding Sites

Jonathan Essex (Investigator), Michael Bodnarchuk

Water molecules are commonplace in protein binding sites, although the true location of them can often be hard to predict from crystallographic methods. We are developing tools which enable the location and affinity of water molecules to be found.

Wave-based discontinuous Galerkin methods

Gwenael Gabard (Investigator), Greg Kennedy

Wave-based computational methods are developed to model sound propagation in moving inhomogeneous media.

Whisky Code

Ian Hawke (Investigator)

A 3D finite volume code for simulating compact relativistic hydrodynamics.

Wind direction effects on urban flows

Zheng-Tong Xie, Ian Castro (Investigators), Jean Claus

Numerical simulations of turbulent air flow are conducted on Iridis to investigate the effects of different wind directions on the flow within and above an urban-like canopy.

µ-VIS Computed Tomography Centre

Ian Sinclair, Richard Boardman, Dmitry Grinev, Philipp Thurner, Simon Cox, Jeremy Frey, Mark Spearing, Kenji Takeda (Investigators)

A dedicated centre for computed tomography (CT) at Southampton, providing complete support for 3D imaging science, serving Engineering, Biomedical, Environmental and Archaeological Sciences. The centre encompasses five complementary scanning systems supporting resolutions down to 200nm and imaging volumes in excess of one metre: from a matchstick to a tree trunk, from an ant's wing to a gas turbine blade.