We often have new positions available for post-doctoral and PhD positions in our group. For informal discussions, contact Professor Chris-Kriton Skylaris, Email: c.skylaris@soton.ac.uk
The computational simulation of chemical reactions in materials requires an accurate, explicit description of their electrons. This can be achieved by quantum mechanical calculations from first principles, in particular with Density Functional Theory (DFT) which achieves a good balance between accuracy and computational efficiency. DFT calculations are typically limited to tens of atoms due to the steep increase of the computational effort which scales with the third power in the number of atoms. Recent developments in the theory and methods have led to “linear-scaling” reformulations of DFT which allow calculations with thousands of atoms which can be ideal in cases of complex systems requiring more realistic models. Amongst these, the ONETEP program is a unique linear-scaling DFT approach because it retains the full accuracy of conventional cubic-scaling DFT calculations.
The aim of this PhD is to develop and demonstrate capabilities to explore hydrogen diffusion mechanisms and paths in industrially relevant materials. The accurate computation of diffusion at the DFT level will provide major new insights into the processes that happen during degradation. This will involve also collaboration with an industrial partner who will provide guidance on the most relevant materials. As a secondary target, investigation of surface adsorption of hydrogen will be carried out to understand how hydrogen enters the bulk to diffuse and how this process is affected by surface termination and conditions such as pressure and temperature, or even presence of solvents. An important technical advantage that ONETEP will provide here is that we will be able to simulate models with several thousand atoms achieving structures and concentrations of defects that are closer to reality than with smaller models with conventional DFT. As ONETEP is a highly parallel code continuous access to supercomputing resources will be provided for these simulations via local and national supercomputing facilities.
If you wish to discuss any details of the project informally, please contact Chris-Kriton Skylaris, Email: c.skylaris@soton.ac.uk
A very good undergraduate degree (at least a UK 2:1 honours degree).
Apply online: Search for a Postgraduate Programme of Study (soton.ac.uk). Select programme type (Research), 2024/25, Faculty of Engineering and Physical Sciences, next page select “PhD Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Chris-Kriton Skylaris
Curriculum Vitae
Two reference letters (to be sent by the referees directly to professor Skylaris).
Degree Transcripts/Certificates to date
For further information please contact: c.skylaris@soton.ac.uk
The School of Chemistry is committed to promoting equality, diversity inclusivity as demonstrated by our Athena SWAN award. We welcome all applicants regardless of their gender, ethnicity, disability, sexual orientation or age, and will give full consideration to applicants seeking flexible working patterns and those who have taken a career break. The University has a generous maternity policy, onsite childcare facilities, and offers a range of benefits to help ensure employees’ well-being and work-life balance. The University of Southampton is committed to sustainability and has been awarded the Platinum EcoAward.
Proton-exchange Membrane (PEM) hydrogen fuel cells are an emerging technology for environmentally sustainable transport and other carbon-neutral energy applications. A crucial component of these devices are the metallic catalyst nanoparticles which allow the chemical reactions to take place at fast rates. The aim of this PhD is to use cutting-edge quantum (DFT, DFTB) and classical (machine learnt force fields) atomistic simulations of nanoparticles of relevant size, composition, support, to develop advanced models to optimise the rate determining steps of the operation of hydrogen fuel cells. We will use new developments in the ONETEP linear-scaling DFT code (onetep.org) to include the environment of solvent, electrolyte and constant potential which will allow to do simulations under electrochemical conditions. For example, this will allow to simulate the adsorption and reactions on the supported catalyst nanoparticle under different degrees of oxidation and applied voltage, the charge of the electrode and the nature of the electrolyte double layer that is formed under different conditions, with atomic resolution. The ultimate goal of this research strand is to build a digital twin of a hydrogen fuel cell. While the focus of this PhD project will be on fuel cells the developed models will be transferable to other electrochemical systems such as electrolysers.
This is a prestigious fully-funded 4-year ICASE PhD studentship open to UK and EU applicants that involves collaboration with an industrial partner (Johnson Matthey) who will provide guidance towards the most relevant models and materials to simulate, and periods of placement at their premises. The project will be based in the group of Professor Chris-Kriton Skylaris at the University of Southampton with co-supervision from the Johnson Matthey industrial supervisor.
For enquiries, please contact Professor Skylaris (c.skylaris@soton.ac.uk ). This project is suitable for applicants with a high level degree in Physics, Chemistry or Materials Science, ideally with some prior experience in quantum chemistry or solid state electronic structure calculations. Applications should also include two reference letters: these should not be submitted by the applicant but should be sent directly by the referees to Professor Skylaris.
A very good undergraduate degree (at least a UK 2:1 honours degree).
Apply online: Search for a Postgraduate Programme of Study (soton.ac.uk). Select programme type (Research), 2024/25, Faculty of Engineering and Physical Sciences, next page select “PhD Chemistry (Full time)”. In Section 2 of the application form you should insert the name of the supervisor Chris-Kriton Skylaris
Curriculum Vitae
Two reference letters (to be sent by the referees directly to professor Skylaris).
Degree Transcripts/Certificates to date
For further information please contact: c.skylaris@soton.ac.uk
The School of Chemistry is committed to promoting equality, diversity inclusivity as demonstrated by our Athena SWAN award. We welcome all applicants regardless of their gender, ethnicity, disability, sexual orientation or age, and will give full consideration to applicants seeking flexible working patterns and those who have taken a career break. The University has a generous maternity policy, onsite childcare facilities, and offers a range of benefits to help ensure employees’ well-being and work-life balance. The University of Southampton is committed to sustainability and has been awarded the Platinum EcoAward.
No post-doc position open at the moment
A linear-scaling code for quantum-mechanical calculations based on density-functional theory.
Find out more