Two fully-funded 4-year PhD studentships in Computational Chemistry are available in the Skylaris research group at the University of Southampton. Applicants should have a top-level degree in Chemistry, Physics, Materials or related subject. These positions are open only to applicants from UK and EU countries. To discuss either of these projects informally, contact Professor Chris-Kriton Skylaris, Email: [email protected]

1) PhD studentship: Quantum simulations for the catalysts of the future

Catalysis is a multibillion dollar industry, at the core of many modern environmentally friendly technologies such as fuel cells, car catalysts and production of commodity chemicals under environmentally benign conditions. A major research challenge is to maximise the performance and lifetime of catalysts, while reducing their cost as typically catalysts are nanoparticles from precious metals. Computational simulations have a lot to offer in this area, especially through quantum mechanical calculations of the electronic structure. Methods such as Density Functional Theory (DFT) can be used to simulate the actual chemical reactions. With recent advances in computational quantum theory as in the ONETEP program for large-scale DFT calculations, large numbers of atoms are now possible to simulate so we can study chemical reactions on realistic the nanoparticle size regimes and conditions to guide and interpret experimental work. However to make meaningful predictions for the entire catalytic process it is important to understand the entire reaction cycle. Therefore, the challenge that will be tackled in this PhD will be to simulate entire catalytic cycles, in realistic nanoparticle catalyst models, in the presence of the surrounding environment. This will be made possible also by recent developments such as efficient methods for finding transition states and reaction paths, more accurate DFT exchange-correlation functionals, and new methods for including the effects of the solvent. This project will provide fundamental insights, of unprecedented realism, into catalytic processes with industrial relevance. This 4-year fully funded PhD project will be based at the School of Chemistry, University of Southampton, and will be in collaboration with Johnson Matthey who are supporting and co-supervising this project.

2) PhD studentship: Atomistic simulations of rheological properties of lubricants

This project, which is sponsored by Schaeffler (Germany), aims to use cutting-edge atomistic simulation techniques to understand crucial properties for the performance of lubricant molecules and how they vary under operational conditions such as high temperature or pressure. These types of simulations will be extended to mixtures of lubricants to understand the rheological properties as a function of the relative proportions of different lubricant species. The simulations will be validated by comparison to experimental data from literature, though in several cases the data is sparse and the simulations will be used to provide predictive information. Furthermore, this project will aim to describe the interactions of the lubricants with actual surfaces typical of bearings (such as iron oxide) to examine how surface structure can affect locally properties such as viscosity and pressure. This will involve new challenges for setting up simulation models with sufficient accuracy and flexibility and very large-scale quantum chemistry calculations will be used to model the interactions using methods developed by the Skylaris group at the University of Southampton. Chemical reaction paths for the decomposition of the lubricant will be identified and explored in order to understand the conditions that lead to degradation and possible ways to avoid them. This project, will be based at the School of Chemistry, University of Southampton and will be in collaboration with Schaeffler Group (Germany).