Computational Modelling Group


Multi-scale simulations and multi-scale simulation methodology.

A recurrent pattern in materials simulation is that the smallest length scale simulation (ab-initio in the extreme case) provides the highest accuracy but can only be used for very small systems (i.e. small physical dimensions and short periods of time). Larger scale represenatations (such as atomistic modelling like Molecular Dynamics up to continuum descriptions of matter) are used to describe larger and macroscopic systems. The major challenge of multi-scale modelling is how to bridge between the model descriptions at different length scales.

Similar multi-scale modelling challenges arise in modelling of other systems ranging from production processes and complete devices to social systems.

For queries about this topic, contact Hans Fangohr.

View the calendar of events relating to this topic.


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.

Body Forces in Particle Suspensions in Turbulence

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 simulation.

Amine-Eddine, G.H. (2015) Body forces in particle suspensions in turbulence. University of Southampton, Faculty of Engineering and the Environment, Doctoral Thesis , 283pp.

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.

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.

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.

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.

Investigation into the Interfacial Physics of Field Effect Biosensors

Nicolas Green, Chris-Kriton Skylaris (Investigators), Benjamin Lowe

This interdisciplinary research aims to improve understanding of Field Effect Transistor Biosensors (Bio-FETs) and to work towards a multiscale model which can be used to better understand and predict device response.

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.

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.

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.

Microstructural modeling of skin mechanics

Georges Limbert (Investigator), Emanuele Zappia

Microstructural modeling of skin mechanics to gain a mechanistic insight into the biomechanics of the skin.

Modelling micromagnetism at elevated temperature

Hans Fangohr, Kees de Groot, Peter de_Groot (Investigators), 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.

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.

Multi-Scale Modelling of Composite Riser Systems

Adam Sobey (Investigator), Hossam Ragheb

There is an ever increasing interest in exploiting ocean resources at greater depths. At these depths composite materials have a larger separation, in terms of benefits, from traditional steel structures as they offer lower maintenance costs, low weight and high durability. However, there are limited current examples of using composites for these applications meaning that empirical knowledge and specific computational tools are limited. As an example of this lack of knowledge current design guidance gives fatigue safety factors in a range of 15-50. Development of more accurate computational tools will allow an increase in safety and/or reduction of the structure.

A key aspect to increasing the usage of flexible composite risers is the ability to assess the reliability of such structures. Importance Sampling Simulation is becoming the preferred method to assess structures which ideally requires a fast and accurate structural modelling method. Whilst Finite Element Methods can provide an accurate solution to these problems they are slow to run. It is therefore proposed to investigate the use of multiscale modelling to investigate the reliability of such structures. This will involve the development of: a full-scale model to be run in conjunction with fluid mechanics simulations, a higher resolution model to investigate the fatigue hotspot near the seabed and a more local model to simulate the fatigue growth.

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 Modelling 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.

Multiscale modelling of neutron star oceans

Ian Hawke (Investigator), Alice Harpole

Type I X-ray bursts are explosions which occur on the surface of some
neutron stars. It is believed that the burning begins in a localised spot in the ocean of the
star before spreading across the entire surface. By gaining a better understanding of X-ray
bursts, it is hoped that tighter limits can be determined for other neutron star properties
such as the radius and magnetic field strength.

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.

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.

Simulations investigating droplet diameter-charge models, for predicting electrostatically atomized dielectric liquid spray chracteristics

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 differing droplet charge levels. Using an transient charged spray CFD code, simulations have been performed to investigate charge-diameter relationship models for predicting dynamics of poly-disperse and electrostatically atomized hydrocarbon sprays.

The methodology developed can be readily extended towards high-pressure spray applications, where secondary atomization plays a dominant role within the spray dynamics and subsequent performance of the spray itself.

Amine-Eddine, G. H. and Shrimpton, J. S. (2013), On simulations investigating droplet diameter–charge distributions in electrostatically atomized dielectric liquid sprays. Int. J. Numer. Meth. Fluids, 72: 1051–1075. doi:10.1002/fld.3776

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 ONETEP project

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

Validation of a spatial-temporal soil water movement and plant water uptake model

Tiina Roose, Sevil Payvandi (Investigators), James Heppell

We develop a model that estimates the water saturation level within the soil at different depths, and the uptake of water by the root system. Data from Smethurst et al (2012) is used to validate our model and obtain a fully calibrated system for plant water uptake. When compared quantitatively to other models such as CROPWAT, our model achieves a better fit to the experimental data because of the simpler, first, second and third order terms present in the boundary condition, as opposed to complicated non-linear functions.

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.


Simon Cox
Professor, Engineering Sciences (FEE)
Kees de Groot
Professor, Electronics and Computer Science (FPAS)
Rob Eason
Professor, Optoelectronics Research Centre
Timothy Elliott
Professor, Medicine (FM)
Jonathan Essex
Professor, Chemistry (FNES)
Hans Fangohr
Professor, Engineering Sciences (FEE)
Jonathan Flynn
Professor, Physics & Astronomy (FPAS)
Jeremy Frey
Professor, Chemistry (FNES)
Kai Luo
Professor, Engineering Sciences (FEE)
Richard Sandberg
Professor, Engineering Sciences (FEE)
John Shrimpton
Professor, Engineering Sciences (FEE)
Ian Sinclair
Professor, Engineering Sciences (FEE)
Mark Spearing
Professor, Engineering Sciences (FEE)
Mark Taylor
Professor, Engineering Sciences (FEE)
Nicolas Green
Reader, Electronics and Computer Science (FPAS)
Peter Horak
Reader, Optoelectronics Research Centre
Tiina Roose
Reader, Engineering Sciences (FEE)
Jorn Werner
Reader, Biological Sciences (FNES)
Gwenael Gabard
Lecturer, Institute of Sound & Vibration Research (FEE)
Ian Hawke
Lecturer, Mathematics (FSHS)
Denis Kramer
Lecturer, Engineering Sciences (FEE)
Georges Limbert
Lecturer, Engineering Sciences (FEE)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Philipp Thurner
Lecturer, Engineering Sciences (FEE)
Richard Boardman
Senior Research Fellow, Engineering Sciences (FEE)
Reno Choi
Senior Research Fellow, Geography (FSHS)
Edward Richardson
Senior Research Fellow, Engineering Sciences (FEE)
Philip Williamson
Senior Research Fellow, Biological Sciences (FNES)
Alistair Bailey
Research Fellow, Medicine (FM)
Dirk Broemmel
Research Fellow, Physics & Astronomy (FPAS)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
Dmitry Grinev
Research Fellow, Engineering Sciences (FEE)
Ugur Mart
Research Fellow, Engineering Sciences (FEE)
Rob Mills
Research Fellow, Electronics and Computer Science (FPAS)
Gwen Palmer
Research Fellow, Engineering Sciences (FEE)
Sevil Payvandi
Research Fellow, Engineering Sciences (FEE)
Gabriel Amine-Eddine
Postgraduate Research Student, Engineering Sciences (FEE)
Patrick Bechlars
Postgraduate Research Student, Engineering Sciences (FEE)
Ioannis Begleris
Postgraduate Research Student, Engineering Sciences (FEE)
Harry Beviss
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Rory Brown
Postgraduate Research Student, Civil Engineering & the Environment (FEE)
Christopher Cave-Ayland
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Paul Chambers
Postgraduate Research Student, Engineering Sciences (FEE)
Dmitri Chernyshenko
Postgraduate Research Student, Engineering Sciences (FEE)
Robert Entwistle
Postgraduate Research Student, Engineering Sciences (FEE)
Stephen Fox
Postgraduate Research Student, Chemistry (FNES)
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 Heppell
Postgraduate Research Student, Electronics and Computer Science (FPAS)
William Hurndall
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Adam Jackson
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Jan Kamenik
Postgraduate Research Student, Engineering Sciences (FEE)
Aditya Karnik
Postgraduate Research Student, Engineering Sciences (FEE)
Benjamin Lowe
Postgraduate Research Student, Electronics and Computer Science (FPAS)
David Lusher
Postgraduate Research Student, Engineering Sciences (FEE)
Juraj Mihalik
Postgraduate Research Student, Engineering Sciences (FEE)
Alvaro Perez-Diaz
Postgraduate Research Student, Engineering Sciences (FEE)
Lyuboslav Petrov
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Chris Pittock
Postgraduate Research Student, Chemistry (FNES)
Craig Rafter
Postgraduate Research Student, Engineering Sciences (FEE)
Hossam Ragheb
Postgraduate Research Student, Engineering Sciences (FEE)
Álvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Ben Samways
Postgraduate Research Student, Physics & Astronomy (FPAS)
Kieran Selvon
Postgraduate Research Student, Engineering Sciences (FEE)
Ashley Setter
Postgraduate Research Student, Engineering Sciences (FEE)
Adam Sobey
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)
Emanuele Zappia
Postgraduate Research Student, Engineering Sciences (FEE)
Petrina Butler
Administrative Staff, Research and Innovation Services
Susanne Ufermann Fangohr
Administrative Staff, Civil Engineering & the Environment (FEE)
Peter de_Groot
Alumnus, Physics & Astronomy (FPAS)
James Kenny
Alumnus, Engineering Sciences (FEE)
Dan Mason
Alumnus, University of Southampton
Mihails Milehins
Alumnus, University of Southampton
Kenji Takeda
Alumnus, Engineering Sciences (FEE)
Moresh Wankhede
Alumnus, Dacolt International B.V.
Mario Orsi
External Member, Queen Mary University of London