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

在分子水平上理解和控制电场对润滑剂和添加剂性能的影响

• 批准号: 2846937
• 金额: --
• 依托单位: Imperial College London
• 依托单位国家: 英国
• 项目类别: Studentship
• 财政年份: 2022
• 资助国家: 英国
• 起止时间: 2022 至 无数据
• 项目状态: 未结题
• 来源: https://gtr.ukri.org/projects?ref=studentship-2846937
• 关键词: Understanding; Controlling; Effect; Electric; Fields

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.

近年来，对摩擦的基本起源的研究迅速发展。现在，该领域正在朝着设计用于纳米和/或中等尺度摩擦的主动控制方法，包括使用触点外部的磁和电场。这些方法当今的挑战是：实现对摩擦水平的原位控制，而无需去除和更换位于接触的无法接近范围内的润滑材料。通过在分子尺度上的建模技术的巨大改进，我们已经使用壳牌启发了这一点，从而实现了很大的进步，现在可以在这一领域产生真正的影响。该项目将建立在我们的密度功能理论（DFT）和反应性分子动力学（具有REAXFF电位）模拟功能的基础上；这个想法是要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理和膜形成，以及电场在加速/抑制反应中发挥的作用。这与我们进行的最近的机械化学研究非常有联系，并可能导致新的理论发展，以确定电场如何改变要克服表面反应的能源障碍，以进行机械，化学和电力效应之间的协同作用，现在可以在基本水平上研究。目的是建立一种策略来优化分子结构和磁场，以积极控制膜形成行为。