Computational Modelling Group

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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.

B-meson coupling with relativistic heavy quarks

Jonathan Flynn (Investigator), Ben Samways, Dirk Broemmel, Patrick Fritzsch

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 simulated 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. Introducing an additional 'toxic' particle species and an associated set of synthesis reactions produced a new set of ecological behaviours compared to the original model of Ono and Ikegami.

Cosmological evolution of supermassive black holes in the centres of galaxies

Anna Kapinska (Investigator)

Radio galaxies and quasars are among the largest and most powerful single objects known and are believed to have had a significant impact on the evolving Universe and its large-scale structure. Their jets inject a significant amount of energy into the surrounding medium, hence they can provide useful information in the study of the density and evolution of the intergalactic and intracluster medium. The jet activity is also believed to regulate the growth of massive galaxies via the AGN feedback. In this project, through the use of numerical simulations, I explore the intrinsic and extrinsic physical properties of the population of Fanaroff-Riley II (FR II) objects, i.e. their kinetic luminosities, lifetimes, and central densities of their environments. This allows one to investigate evolution of these radio sources across cosmic time, and to discuss the significance of the impact of these sources on the evolving Universe.

Desiging Near-Capacity Quantum Error Correction Codes

Lajos Hanzo (Investigator), Zunaira Babar

Design efficient quantum error correction codes to correct the errors encountered in a quantum transmission; thus, increasing reliability and robustness of the future quantum systems.

Exploring Higgs Boson Physics Beyond the Standard Model

Alexander Belyaev (Investigator), Marc Thomas

The Higgs Boson has recently been discovered at the Large Hadron Collider (LHC) at CERN. The purpose of this project is to look for signs of physics beyond the 'Standard Model' of particle physics by studying properties of this boson.

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?”

Fundamental Investigations of Cross-Coupled, Particle-Turbulence Interactions using a Pseudo Spectral DNS Code

Gabriel Amine-Eddine (Investigator), John Shrimpton

The behaviour of multiphase flows is of primary importance in many engineering applications. In the past, experimental observations have provided many researchers with the ability to understand and probe the phenomena and physical processes occurring in such flows. With advancements in modern day computational power, we now have the ability to gain an even greater wealth of knowledge, from what used to be a physical experiment, is now a virtual experiment, running across multiple computers in parallel architectures.

In this project, we simulate the full Navier-Stokes equations in a virtual experiment, and resolve to the best of degree, all possible scales of turbulence. We have the capability to track millions of computational particles in conjunction with the turbulence, and if the particles are charged, coupled to the turbulence, or if gravity is in the scenarios, we can examine the complex physical processes that occur in such a flow.

Provision has been made to simulate particles in conjunction with turbulence that has been subjected to deformations due to shear, strain, axi-symmetric contraction or expansion. Advancements in this code are soon to include the transport and coupling of scalar temperature between particles and the turbulence.

Currently, focus is on the coupling behaviour of poly-sized particle with the turbulence, and how such turbulence can be modelled accurately using stochastic Langevin methods.

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.

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.

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

We aim to develop a multiscale multiphysics model of
micromagnetism at elevated temperatures 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.

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.

nano-CMOS

Mark Zwolinski (Investigator), Michael Merrett

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

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.

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.

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.

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.

Today's Computation Enabling Tomorrow's Seamless Communication

Lajos Hanzo (Investigator), Varghese Thomas

Radio Over Fibre (ROF) is a communication technique that aims to gainfully amalgamate the benefits of optical and wireless communication, while keeping the system cost low. This technique would support the next generation of wireless services.

Using computer intensive methods to produce small area estimates of poverty

Nikolaos Tzavidis (Investigator), Steve Donbavand

By using computer intensive methods this work compares, and suggests improvements, to existing methods for estimating poverty levels. These poverty estimates are used to produce maps which in turn help to target government policies.

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.

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.