Multi-scale

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.

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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), 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.

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.

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.

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.

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.

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.

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 scientific, 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 specic charge, injection velocity and atomizer orice 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.

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.

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, 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.

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.