Computational Modelling Group

OpenMP

For queries about this topic, contact Ivan Wolton.

View the calendar of events relating to this topic.

Projects

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.

Can we calculate the pKa of new drugs, based on their structure alone?

Chris-Kriton Skylaris (Investigator), Chris Pittock, Jacek Dziedzic

The pKa of an active compound in a pharmaceutical drug affects how it is absorbed and distributed around the human body. While there are various computational methods to predict pKa using only molecular structure data, these tend to be specialised to only one class of drug - we aim to generate a more generalised prediction method using quantum mechanics.

Centre for Doctoral Training in Next Generation Computational Modelling

Hans Fangohr, Ian Hawke, Peter Horak (Investigators), Susanne Ufermann Fangohr, Ryan Pepper, Hossam Ragheb, Emanuele Zappia, Ashley Setter, David Lusher, Alvaro Perez-Diaz, Kieran Selvon, Thorsten Wittemeier, Mihails Milehins, Stephen Gow, Ioannis Begleris, Jonathon Waters, James Harrison, Joshua Greenhalgh, Rory Brown, Robert Entwistle, Paul Chambers, Jan Kamenik, Craig Rafter

The £10million Centre for Doctoral Training was launched in November 2013 and is jointly funded by EPSRC, the University of Southampton, and its partners.

The NGCM brings together world-class simulation modelling research activities from across the University of Southampton and hosts a 4-year doctoral training programme that is the first of its kind in the UK.

Challenging Topological Prejudice - Automated Airframe Layout Design

Andras Sobester (Investigator), Paul Chambers

Aircraft preliminary design scopes are drastically narrowed by topological prejudice. Modern aircraft have settled on the same 'tube plus wing and cruciform tail' type topology that has been adopted through their ancestry, with no scientific evidence that this layout is optimal. This research project poses the question:

“Given a topologically flexible aircraft geometry that is free of prejudice or bias, would a sophisticated multi-disciplinary optimization process yield a conventional layout?”

Deep Optimisation

Jamie Caldwell

The project will develop the implementation and application of a new optimisation technique. 'Deep optimisation' combines deep learning techniques in neural networks with distributed optimisation methods to create a dynamically re-scalable optimisation process. This project will develop this technique to better-understand its capabilities and limitations and develop GPU implementations. The protein structure prediction problem will be used as the main test application.

Dipole moment and theoretical spectroscopy: a computational approach

Chris-Kriton Skylaris (Investigator), Valerio Vitale

The present project represents a first step towards the implementation of a new technique to calculate the whole vibrational spectra of molecules in a formally exact way, which fully takes into account anharmonicity and conformational transitions, at a finite temperature, both in gas phase and in solution in a single ab initio molecular dynamics simulation.

Direct Numerical Simulations of transsonic turbine tip gap flow

Richard Sandberg (Investigator)

Direct Numerical Simulations are conducted of the transsonic flow through the tip gap at real engine conditions.

Eddy-resol​ving Simulation​s for Turbomachi​nery Applicatio​ns

Richard Sandberg (Investigator), Li-Wei Chen

Traditionally, the design of turbomachinery components has been exclusively accomplished with steady CFD, with Reynolds Averaged Navier-Stokes (RANS) models being the predominant choice. With computing power continuously increasing, high-fidelity numerical simulations of turbomachinery components are now becoming a valuable research tool for validating the design process and continued development of design tool.
In the current project, Direct Numerical Simulations (DNS) and other eddy-resolving approaches will be performed of turbomachinery components to establish benchmark data for design tools, and to investigate physical mechanisms that cannot be captured by traditional CFD approaches.

Effects of trailing edge elasticity on trailing edge noise

Richard Sandberg (Investigator), Stefan C. Schlanderer

This work considers the effect of trailing edge elasticity on the acoustic and hydrodynamic field of a trailing edge flow. To that end direct numerical simulations that are fully coupled to a structural solver are conducted.

Is fine-scale turbulence universal?

Richard Sandberg (Investigator), Patrick Bechlars

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

Magnetic dynamics under the Landau-Lifshitz-Baryakhtar equation

Hans Fangohr (Investigator), Weiwei Wang

Magnetic dynamics using the Landau-Lifshitz-Baryakhtar (LLBar) equation that the nonlocal damping is included as well as the scalar Gilbert damping.

Magnon-Driven Domain-Wall Dynamics in the presence of Dzyaloshinskii-Moriya Interaction

Hans Fangohr (Investigator), Weiwei Wang

The domain wall motion induced by spin waves (magnons) in the presence of Dzyaloshinskii-Moriya Interaction is studied in this project.

Massively-Parallel Computational Fluid Dynamics

Simon Cox, Stephen Turnock, Alexander Phillips (Investigators), James Hawkes

Computational Fluid Dynamics (CFD) is a numerical method for modelling fluid flows and heat transfer - and is used in many industries. It can be used to model dynamics around aircraft, ships and land vehicles; and also has uses in engine design, architecture, weather forecasting, medicine, computer-generated imagery (CGI) and much more. To harness the full power of CFD, it is necessary to utilise the full power of modern supercomputers. This project aims to improve the scalabilty of existing CFD codes so that more complex problems can be tackled efficiently.

Porous Media and Hydrothermal Circulation in Weakened Ocean Crust

Formation of oceanic crust is an interplay between magma and the cooling hydrothermal system above that its own heat drives. To understand this system we must understand where and how water circulates through the crust.

Ocean crust is riddled with faults and other permeable pathways along which water preferentially flows. We seek to use basic numerical models of circulation in porous media to understand how much of an influence on crust formation these anomalous features have, compared to the bulk, unfractured crust.

Precision study of critical slowing down in lattice simulations of the CP^{N-1} model

Jonathan Flynn, Andreas Juttner (Investigators), Andrew Lawson

This project involves the study of critical slowing down (CSD): a property that may arise when taking measurements in Monte Carlo simulations. In order to study and quantify this phenomenon we have performed extensive simulations of the CP^{N-1} model. By studying the properties of the Monte Carlo algorithms in this model, we hope to make algorithmic improvements that can then be employed in simulations of physical quantum field theories, such as in lattice quantum chromodynamics (lattice QCD).

pyQCD

Matthew Spraggs

A basic Python package to perform coarse lattice QCD simulations on desktop and workstation computers.

Supernova Rates in the Local Universe

Mark Sullivan (Investigator), Christopher Frohmaier

This project will calculate the frequency of exploding stars -- or supernovae -- in the nearby universe. We simulate a 'toy universe' by exploding billions of stars in a computer, and then artificially 'observing' these explosions by replicating a real astronomical sky survey, the Palomar Transient Factory (PTF). The results of this simulation allows us to discover the rate at which supernovae occur in the local universe each year.

Supersonic axisymmetric wakes

Richard Sandberg (Investigator)

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

Towards biologically-inspired active-compliant-wing micro-air-vehicles

Richard Sandberg (Investigator), Sonia Serrano-Galiano

Despite a good knowledge of the physiology of bats and birds, engineering applications with active dynamic wing compliance capability are currently few and far between. Recent advances in development of electroactive materials together with high-fidelity numerical/experimental methods provide a foundation to develop biologically-inspired dynamically-active wings that can achieve "on-demand" aerodynamic performance. However this requires first to develop a thorough understanding of the dynamic coupling between the electro-mechanical structure of the membrane wing and its unsteady aerodynamics. In this collaborative initiative between the University of Southampton and Imperial College London, we are developing an integrated research programme that carries out high-fidelity experiments and computations to achieve a fundamental understanding of the dynamics of aero-electro-mechanical coupling in dynamically-actuated compliant wings. The goal is to utilise our understanding and devise control strategies that use integral actuation schemes to improve aerodynamic performance of membrane wings. The long-term goal of this project is to enable the use of soft robotics technology to build integrally-actuated wings for Micro Air Vehicles (MAV) that mimic the dynamic shape control capabilities of natural flyers.

Vibrational spectroscopy from ab initio molecular dynamics

Hans Fangohr, Chris-Kriton Skylaris (Investigators), Valerio Vitale

In this project I used the Fourier transform of the time correlation function (FTTCF) formalism, that allows to compute the vibrational spectra of molecules both in gas and condensed phase, at finite temperature, in a single ab initio molecular dynamics simulation.

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 an atomic superfluid. 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.

People

Simon Cox
Professor, Engineering Sciences (FEE)
Hans Fangohr
Professor, Engineering Sciences (FEE)
Jonathan Flynn
Professor, Physics & Astronomy (FPAS)
Janne Ruostekoski
Professor, Mathematics (FSHS)
Richard Sandberg
Professor, Engineering Sciences (FEE)
Stephen Turnock
Professor, Engineering Sciences (FEE)
Graeme Day
Reader, Chemistry (FNES)
Peter Horak
Reader, Optoelectronics Research Centre
Prasanth Nair
Senior Lecturer, Engineering Sciences (FEE)
Gwenael Gabard
Lecturer, Institute of Sound & Vibration Research (FEE)
Ian Hawke
Lecturer, Mathematics (FSHS)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Andras Sobester
Lecturer, Engineering Sciences (FEE)
Mark Sullivan
Principal Research Fellow, Physics & Astronomy (FPAS)
Andreas Juttner
Senior Research Fellow, Physics & Astronomy (FPAS)
Edward Richardson
Senior Research Fellow, Engineering Sciences (FEE)
Rie Sugimoto
Senior Research Fellow, Institute of Sound & Vibration Research (FEE)
Marijan Beg
Research Fellow, Engineering Sciences (FEE)
Petros Bogiatzis
Research Fellow, Ocean & Earth Science (FNES)
Dirk Broemmel
Research Fellow, Physics & Astronomy (FPAS)
Aleksander Dubas
Research Fellow, Engineering Sciences (FEE)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
Mathis Hain
Research Fellow, Ocean & Earth Science (FNES)
Robin Wilson
Research Fellow, Geography (FSHS)
Jordi Arranz
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Patrick Bechlars
Postgraduate Research Student, Engineering Sciences (FEE)
Ioannis Begleris
Postgraduate Research Student, Engineering Sciences (FEE)
Rory Brown
Postgraduate Research Student, Civil Engineering & the Environment (FEE)
Jamie Caldwell
Postgraduate Research Student, Engineering Sciences (FEE)
Rebecca Carey
Postgraduate Research Student, Engineering Sciences (FEE)
Paul Chambers
Postgraduate Research Student, Engineering Sciences (FEE)
Robert Entwistle
Postgraduate Research Student, Engineering Sciences (FEE)
Christopher Frohmaier
Postgraduate Research Student, Physics & Astronomy (FPAS)
Stephen Gow
Postgraduate Research Student, Engineering Sciences (FEE)
Joshua Greenhalgh
Postgraduate Research Student, Engineering Sciences (FEE)
James Harrison
Postgraduate Research Student, Engineering Sciences (FEE)
James Hawkes
Postgraduate Research Student, Engineering Sciences (FEE)
Nicholas Hill
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Alex James
Postgraduate Research Student, Institute of Sound & Vibration Research (FEE)
Jan Kamenik
Postgraduate Research Student, Engineering Sciences (FEE)
Andrew Lawson
Postgraduate Research Student, Physics & Astronomy (FPAS)
Justin Lovegrove
Postgraduate Research Student, Mathematics (FSHS)
David Lusher
Postgraduate Research Student, Engineering Sciences (FEE)
Sam Mangham
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Juraj Mihalik
Postgraduate Research Student, Engineering Sciences (FEE)
Alvaro Perez-Diaz
Postgraduate Research Student, Engineering Sciences (FEE)
Maximillian Phipps
Postgraduate Research Student, Chemistry (FNES)
Richard Pichler
Postgraduate Research Student, Civil Engineering & the Environment (FEE)
Lenka Pitonakova
Postgraduate Research Student, University of Southampton
Chris Pittock
Postgraduate Research Student, Chemistry (FNES)
Daniel Powell
Postgraduate Research Student, Engineering Sciences (FEE)
Craig Rafter
Postgraduate Research Student, Engineering Sciences (FEE)
Hossam Ragheb
Postgraduate Research Student, Engineering Sciences (FEE)
Sabin Roman
Postgraduate Research Student, University of Southampton
Álvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Ben Samways
Postgraduate Research Student, Physics & Astronomy (FPAS)
Stefan C. Schlanderer
Postgraduate Research Student, Engineering Sciences (FEE)
Kieran Selvon
Postgraduate Research Student, Engineering Sciences (FEE)
Ashley Setter
Postgraduate Research Student, Engineering Sciences (FEE)
Matthew Spraggs
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Massimo Stella
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Daniele Trimarchi
Postgraduate Research Student, Engineering Sciences (FEE)
Jacob Turner
Postgraduate Research Student, Engineering Sciences (FEE)
Valerio Vitale
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Mark Vousden
Postgraduate Research Student, Engineering Sciences (FEE)
Jonathon Waters
Postgraduate Research Student, Engineering Sciences (FEE)
Thorsten Wittemeier
Postgraduate Research Student, Engineering Sciences (FEE)
Martin Wood
Postgraduate Research Student, Ocean & Earth Science (FNES)
Alex Wright
Postgraduate Research Student, Civil Engineering & the Environment (FEE)
Emanuele Zappia
Postgraduate Research Student, Engineering Sciences (FEE)
Davide Zilli
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Jess Jones
Technical Staff, iSolutions
Elena Vataga
Technical Staff, iSolutions
Petrina Butler
Administrative Staff, Research and Innovation Services
Susanne Ufermann Fangohr
Administrative Staff, Civil Engineering & the Environment (FEE)
Li-Wei Chen
Alumnus, Osney Thermo-Fluids Laboratory, Oxford University
Kondwani Kanjere
Alumnus, Engineering Sciences (FEE)
Arthur Lugtigheid
Alumnus, Psychology (FSHS)
Mihails Milehins
Alumnus, University of Southampton
Weiwei Wang
Alumnus, Ningbo University
Sheng Yang
None, None