Materials
Theory, methods and computational algorithms for simulating matter at lenghtscales (and relevant timescales) from atomic to nano to meso at levels of detail ranging from full ab initio quantum mechanics, to classical atomistic, to coarse-grained to continuum models.
Problems we study using these techniques include molecules (e.g. drugs, catalysts, fuels), crystalline and amorphous materials (e.g. semiconductors, alloys), nanostructures (e.g. carbon nanotubes, nanocrystals), biomolecules and biomolecular assemblies (DNA, protein-drug complexes, cell components).
For queries about this topic, contact Chris-Kriton Skylaris.
View the calendar of events relating to this topic.
Projects
Ab initio simulations of chemical reactions on platinum nanoparticles
Chris-Kriton Skylaris (Investigator), Álvaro Ruiz-Serrano, Peter Cherry
•Use first principles calculations to study the relationship between shape and size of nanoparticle and the oxygen adsorption energy.
• Investigate the effect of high oxygen coverage on the catalytic activity of the nanoparticles.
Centre for Doctoral Training in Next Generation Computational Modelling
Hans Fangohr, Ian Hawke, Peter Horak (Investigators), Susanne Ufermann Fangohr, Thorsten Wittemeier, Kieran Selvon, Alvaro Perez-Diaz, David Lusher, Ashley Setter, Emanuele Zappia, Hossam Ragheb, Ryan Pepper, Stephen Gow, Jan Kamenik, Paul Chambers, Robert Entwistle, Rory Brown, Joshua Greenhalgh, James Harrison, Jonathon Waters, Ioannis Begleris, 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.
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.
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 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.
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.
Directing magnetic skyrmion traffic flow with nanoscale patterning.
Hans Fangohr (Investigator), Mark Vousden
Skyrmions in magnetic nanostructures may lead to new data storage technologies. Appropriate simulation methodologies are developed and applied.
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 nanostructures
Hans Fangohr (Investigator), Maximilian Albert
Individual ferromagnetic objects of dimensions of order of 100nm provide a wealth of complex phenomena, both in static and dynamic behaviour. This project focuses on the dynamics of interacting ferromagnetic nano structures.
First Principles Simulation of Glycine Adsorption to Amorphous Silica
Chris-Kriton Skylaris (Investigator), Benjamin Lowe
Understanding the molecular interactions between silica and biomolecules is an important in the fields of Bionanotechnology, Biomimetic Material Science and Prebiotic Chemistry. DFT calculations were performed based on a literature study to better understand the interaction between silica and glycine.
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
Imaging ultrasonic Lamb wave patterns
Visualizing ultrasonic Lam wave patterns using deflectometry and comparison with multiphysics FE results.
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.
Investigation of gas adsorption of metal-organic frameworks using quantum mechanics and Monte Carlo simulation
Jia Huo (Investigator)
Metal organic frameworks (MOFs) has received much attention in the field of gas storage/separation, catalysis, etc, due to their highly ordered porosity, high surface area, multi functionality, chemically talorability and high loading of meta sites. Experimental method has contributed to these areas, but there are still plenty of problems not solved solely from experiment, including investigation of mechanism of adsorption and screening MOFs for target-specific applications. In this project, we plan to use quantum mechanics and Monte Carlo simulation to investigate the various guest adsorption properties on MOFs to screen the substrates catalysed by active sites within MOFs and the influence of transition metal sites of MOFs on gas adsorption for design of MOFs with high gas storage capacity.
Large-Scale Quantum Chemistry Simulations of Organic Photovoltaics
Chris-Kriton Skylaris (Investigator), Gabriele Boschetto
The aim of this project is to use first principles quantum mechanical calculations to provide a detailed atomic-level understanding of OPV materials and models of bulk heterojunctions on a far larger scale than possible before by using the ONETEP program for linear-scaling first principles quantum mechanical calculations.
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.
Life assessment methods for industrial steam turbine blade to disc interfaces
Katherine Soady (Investigator)
This is an EngD project sponsored by E.ON New Build and Technology Ltd. which aims to develop the methods currently implemented in life assessment of industrial steam turbine blade to disc interfaces to take account of the surface treatment process (shot peening) which is applied to component before service and after repair.
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.
Micromagnetic simulation of Magnetoelectric Multiferroics
Hans Fangohr (Investigator), Rebecca Carey
The focus of this project is towards the understanding of the magnetic and electric couplings in multiferroic materials, in order to create a magnetoelectric micromagnetic model.
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.
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.
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.
OpenDreamKit
Hans Fangohr (Investigator), Marijan Beg
OpenDreamKit is a [Horizon 2020](https://ec.europa.eu/programmes/horizon2020/) European Research Infrastructure project (#676541) providing substantial funding to the open-source computational mathematics ecosystem, and in particular popular tools such as LinBox, MPIR, SageMath, GAP, Pari/GP, LMFDB, Singular, MathHub, and the IPython/Jupyter interactive computing environment.
Optical Characterisation of Black Silicon for Photovoltaics Using the Finite Element Method
Jack Tyson (Investigator)
Here we present a novel method of simulating the reflectance spectra of black silicon solar cells using the finite element method. Designed in COMSOL Multiphysics is a new set of algorithm-controlled-geometries rendering a vast array of different structural permutations of silicon nanowires. Our model focused on the variation of this geometry within customisable predefined conditions in large output quantities, collated and averaged to reliably determine the reflectance of an entire black silicon solar cell.
Skyrmionic states in confined nanostructures
Hans Fangohr (Investigator), Marijan Beg
An ever increasing need for data storage creates great challenges for the development of high-capacity storage devices that are cheap, fast, reliable, and robust. Because of the fundamental constraints of today's technologies, further progress requires radically different approaches. Magnetic skyrmions are very promising candidates for the development of future low-power, high-capacity, non-volatile data storage devices.
Stability of chiral structures in magnetic nanodisks
Hans Fangohr, Weiwei Wang (Investigators), David Cortes
This project is aimed to study the stability of skyrmionic and helical equilibrium states in magnetic nanodisks, using computational simulations.
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.
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.
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.
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.
People
Professor, Engineering Sciences (FEE)
Professor, Chemistry (FNES)
Professor, Optoelectronics Research Centre
Professor, Engineering Sciences (FEE)
Professor, Chemistry (FNES)
Professor, Engineering Sciences (FEE)
Professor, Engineering Sciences (FEE)
Professor, Engineering Sciences (FEE)
Professor, Engineering Sciences (FEE)
Reader, Electronics and Computer Science (FPAS)
Reader, Optoelectronics Research Centre
Reader, Engineering Sciences (FEE)
Senior Lecturer, Engineering Sciences (FEE)
Lecturer, Mathematics (FSHS)
Lecturer, Engineering Sciences (FEE)
Lecturer, Engineering Sciences (FEE)
Lecturer, Physics & Astronomy (FPAS)
Lecturer, Chemistry (FNES)
Lecturer, Engineering Sciences (FEE)
Senior Research Fellow, Engineering Sciences (FEE)
Senior Research Fellow, Biological Sciences (FNES)
Research Fellow, Chemistry (FNES)
Research Fellow, Engineering Sciences (FEE)
Research Fellow, Chemistry (FNES)
Research Fellow, Engineering Sciences (FEE)
Research Fellow, Physics & Astronomy (FPAS)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Civil Engineering & the Environment (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Chemistry (FNES)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Chemistry (FNES)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Chemistry (FNES)
Postgraduate Research Student, Chemistry (FNES)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Chemistry (FNES)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Postgraduate Research Student, Electronics and Computer Science (FPAS)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Postgraduate Research Student, Engineering Sciences (FEE)
Administrative Staff, Research and Innovation Services
Administrative Staff, Civil Engineering & the Environment (FEE)
Alumnus, Engineering Sciences (FEE)
Alumnus, Engineering Sciences (FEE)
Alumnus, University of Southampton
Alumnus, Industry
Alumnus, Arbeitsbereich Technische Informatik Systeme, University of Hamburg, Germany
Alumnus, Engineering Sciences (FEE)
Alumnus, Ningbo University
External Member, Imperial College London
External Member, University of Southampton
None, None
None, None