Development and Application of Simulation Methods to Study Friction and Wear

模拟在化学和材料科学中起着重要的解释和预测作用。拟议的研究计划旨在开发和使用化学模拟方法，以更好地了解材料和分子如何在原子水平上对机械应力作出反应。研究计划的目标是指导合理开发可用于控制摩擦和磨损的材料。该研究将集中于材料和分子对施加机械应力的响应建模，提高化学模拟方法的准确性，并开发模型，将通过模拟获得的原子水平的见解与材料的宏观特性联系起来，这些特性对控制实际应用中的摩擦和磨损感兴趣。模拟将集中于研究层状材料、摩擦改性剂和自组装涂层如何响应机械应力。特别是，模拟将用于：(i)研究由分子组成的系统的能力，这些分子可以可逆地形成层状结构，作为长效润滑剂；（ii）确定决定分子是否形成低摩擦涂层的原子水平性质；（iii）评估一种新型的自组装涂层是否可以抵抗恶劣的化学条件，也可能是有用的磨损抑制剂。这些模拟将提供原子水平的见解，以了解可用于控制摩擦和磨损的各种系统的特性。模拟将使用量子化学方法，其质量取决于模拟电子之间相互作用的准确性。拟议研究的一部分将集中于开发新方法，以低计算量准确描述电子之间的相互作用。此外，还将开发预测模型，专门将通过模拟获得的原子水平的见解与受应力作用的材料的基本特性联系起来。这些模型将有助于将通过这项工作获得的知识应用到科学、技术和工业的实际开发工作中。***总的来说，这项研究计划将阐明润滑的重要基础方面，这在基础科学工作和技术应用方面具有重要的好处。这些进步将有助于润滑油、汽车和能源行业的发展，并能带来巨大的经济和环境效益，因为这些行业的巨大成本（在加拿大每年约为1200亿美元）和因磨损和磨损而产生的浪费。新的计算方法的发展将使化学模拟的许多领域受益。此外，本研究将化学、物理、材料科学、计算机和工程相结合，将为学生提供许多获得各种技能和经验的机会

Simulation plays important explanatory and predictive roles in chemistry and materials science. The proposed research program aims to develop and use chemical simulation methods to better understand how materials and molecules respond to mechanical stresses at the atomic level. The goal of the research program is to guide the rational development of materials that can be used to control friction and wear. The research will focus on modelling the response of materials and molecules to applied mechanical stresses, improving the accuracy of chemical simulation methods, and developing models that connect the atomic-level insights gained through the simulations to macroscopic properties of materials that are of interest in controlling friction and wear in real-world applications.*** The simulations will focus on studying how layered materials, friction modifiers, and self-assembled coatings respond to mechanical stresses. In particular, simulations will be used to: (i) study the abilities of systems comprising molecules that reversibly form layered structures to function as long-lasting lubricants; (ii) identify the atomic-level properties that determine whether molecules form low-friction coatings; and (iii) assess whether a new class of self-assembled coatings that have been found to resist harsh chemical conditions may also be useful a wear inhibitors. These simulations will provide atomic-level insights into the properties of various classes of systems that can be used to control friction and wear.*** The simulations will use quantum chemical methods whose quality depends on how accurately the interactions between electrons are modelled. Part of the proposed research will focus on developing new methods to accurately describe the interactions between electrons with low computational effort. In addition, predictive models will be developed to specifically relate the atomic-level insights gained through the simulations to basic properties of materials subjected to stresses. These models will aid in applying the knowledge gained through this work to practical real-world development efforts in science, technology, and industry.*** Overall, this research program will shed light on important, fundamental aspects of lubrication, which can have important benefits in terms of basic scientific efforts and technological applications. These advances will aid efforts in the lubricant, automotive, and energy industries, and can have immense economic and environmental benefits given the tremendous costs (~120B annually in Canada) and waste arising from fiction and wear. The development of new calculation methods will benefit many areas of chemical simulation. In addition, the combination of chemistry, physics, materials science, computing and engineering inherent to this research will provide many opportunities for students to gain a wide variety of skills and experience.**