PhD Studentship – Simulations of rheological properties of lubricants (open only to UK/EU applicants)

Project description 

Molecular dynamics simulations and first principles quantum mechanical calculations are powerful computational simulation techniques that can be used to provide understanding at the atomic level in chemical and physical processes of materials. As we are continuously improving the capabilities of these methods we are able to construct ever more realistic and complex models for simulations of materials allowing us to tackle problems that have been out of reach so far. Such an area where cutting-edge simulations are needed is the study of the behaviour of lubricants and their interactions with surfaces in the context of friction (e.g. such as in materials between moving parts in car engines or bearings). This project, which is sponsored by Schaeffler (Germany), aims to use atomistic simulation techniques to understand crucial properties for the performance of lubricant molecules and how they vary under operational conditions that may involve for example 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 available (experimental) data from literature, though in several cases the data is sparse and the simulations will be used to provide predictive information that is difficult to access via experiments. 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. Conventional quantum calculations are very computationally demanding so in practice they can only be used for systems with about 100 atoms. The surface-lubricant system is much more complex than that and a much larger number of atoms will be needed for the quantum simulations, of the order of hundreds to several thousand atoms. To perform such large-scale simulations the ONETEP linear-scaling quantum chemistry program developed by Professor Skylaris at the University of Southampton will be used. 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). Applicants should have a top-level degree in Chemistry, Physics, Materials or related subject and a keen interest in computational chemistry theory and applications, and high performance computing. This project is open to applicants from EU countries. 

If you wish to discuss any details of the project informally, please contact Professor Chris-Kriton Skylaris, Email: [email protected] 

Funding 
This 4 year studentship covers UK tuition fees and provides an annual tax-free stipend at the standard EPSRC rate, which is £15,009 for 2019/20