Project Ref: NGCM-0090
Supervisor: Chris-Kriton Skylaris, Ling Wang, Tomas Polcar
Research Group: Computational systems Chemistry
Research Area: Computational Engineering
Project Description: Interactions between lubricant additives and surface protection coatings, such as Diamond-like-coatings (DLC), are found to have significant and adverse effects on wear and friction performances of components such as cam-shafts in automotive engines. This project, co-sponsored by Schaeffler Group (Germany), aims to investigate the interaction mechanisms between additive molecules and DLC surfaces through computational modeling approaches. To model these complex systems, a hierarchy of computational methods, covering a wide range of accuracy and length scales will be used. First principles quantum mechanical simulations based on Density Functional Theory (DFT) will be used provide an accurate description of the DLC surface and its interaction with lubricant molecules and additives. As this is a very complex system, a large number of atoms will need to be included in the DFT calculations for a realistic description. This will be possible by using the ONETEP linear-scaling DFT program, in which the computational effort scales linearly with the number of atoms while retaining the same high level of accuracy as conventional DFT. The DFT calculations will be used to inform the selection (and potentially even the parameterisation) of a classical atomistic force field that would be most suitable for the simulations of the DLC-lubricant interaction. The force field will allow us to expand the scale of the simulations to hundreds of thousands of atoms and perform molecular dynamics simulations to obtain dynamical information about how the interactions between DLC surface and molecules in contact evolves. The molecular dynamics simulations will performed also at different temperatures to examine how the DLC behaves at working conditions. Eventually, the goal is to develop a coarser-level model, that will allow to examine the dynamical behaviour of this tribological system over much longer timescales than possible with the atomistic force field. This project, which is part of the CDT for Next Generation Computational Modelling (NGCM), will be based at the School of Chemistry, University of Southampton and will be in collaboration with Schaeffler Group (Germany) and the National Centre for Advanced Tribology (nCATs) in Southampton. 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: firstname.lastname@example.org, Tel: +44 (0) 2380 59 9381.
Keywords: Computer Science, Energy, Materials Science, Mechanical Engineering, Software Engineering
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