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

近年来，对摩擦力的基本起源的研究进展迅速。该领域现在正朝着设计用于纳米和/或介观尺度摩擦的主动控制方法发展，包括在接触外部使用磁场和电场。这些方法目前面临着巨大的挑战：实现摩擦水平的原位控制，而无需移除和更换位于接触不可接近范围内的润滑剂材料。在分子尺度上，建模技术的巨大改进使我们取得了很大的进步，我们与壳牌公司一起开创了这一领域，现在我们能够在这一领域产生真实的影响。该项目将建立在我们的密度泛函理论（DFT）和反应分子动力学（MD与ReaxFF势）模拟能力的基础上;其想法是专门研究润滑剂和添加剂分子在氧化铁和涂层表面上的吸收和膜形成的机制和速率，以及电场在加速/抑制反应中的作用。这与我们最近进行的机械化学研究有很好的联系，并可能导致新的理论发展，以确定电场如何改变表面反应所需克服的能垒，现在可以在基础水平上研究机械，化学和电效应之间的协同作用。其目的是建立一种策略，以优化分子结构和领域，积极控制膜形成行为。

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.