Computational Modelling Group

Metals

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.

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.

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.

Nonequilibrium Dynamics of Atomic Gases in Optical Lattices

Sophie Marika Reed

Many-body, quantum systems exhibit emergent properties which allows for quantum events to influence properties on macroscopic scales. Such emergent properties are studied using stochastic phase-space techniques.

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

Simon Cox
Professor, Engineering Sciences (FEE)
Rob Eason
Professor, Optoelectronics Research Centre
Jeremy Frey
Professor, Chemistry (FNES)
Kai Luo
Professor, Engineering Sciences (FEE)
Ian Sinclair
Professor, Engineering Sciences (FEE)
Mark Spearing
Professor, Engineering Sciences (FEE)
Denis Kramer
Lecturer, Engineering Sciences (FEE)
Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Philipp Thurner
Lecturer, Engineering Sciences (FEE)
Richard Boardman
Senior Research Fellow, Engineering Sciences (FEE)
Jacek Dziedzic
Research Fellow, Chemistry (FNES)
Dmitry Grinev
Research Fellow, Engineering Sciences (FEE)
Ugur Mart
Research Fellow, Engineering Sciences (FEE)
Dmitri Chernyshenko
Postgraduate Research Student, Engineering Sciences (FEE)
Peter Cherry
Postgraduate Research Student, Chemistry (FNES)
Sophie Marika Reed
Postgraduate Research Student, Mathematics (FSHS)
Álvaro Ruiz-Serrano
Postgraduate Research Student, Chemistry (FNES)
Katherine Soady
Postgraduate Research Student, Engineering Sciences (FEE)
Petrina Butler
Administrative Staff, Research and Innovation Services
Kenji Takeda
Alumnus, Engineering Sciences (FEE)