Understanding and Controlling the Effect of Electric Fields on Lubricant and Additive Performance at Molecular Level

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Studies of the fundamental origins of friction have progressed rapidly in recent years. The field is now moving toward design of active control method for nano and/or meso scale friction, including the use of magnetic and electric fields external to the contact. These methods present day grand challenges: achieving in situ control of friction levels without removing and replacing lubricant materials situated within inaccessible confines of a contact. A great deal of progress has been enabled by the vast improvement of modelling techniques at the molecular scale we have pioneered this with Shell and are now in the position to make a real impact in this area. The project will build on our density functional theory (DFT) and reactive molecular dynamics (MD with ReaxFF potentials) simulations capabilities; the idea is to look specifically at the mechanisms and rates of absorption and film formation of lubricant and additive molecules on iron oxide and coated surfaces and the effect that electric fields play in accelerating/inhibiting the reactions. This links very well with the recent mechanochemistry studies we have performed and may lead to new theoretical development to establish how electric fields change the energy barriers to be overcome for surface reactions to take place the synergy between mechanical, chemical, and electric effect can now be studied at fundamental level. The aim will be to build a strategy to optimise molecular structure and fields to actively control the film formation behaviour.