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做出反应。该研究计划的目标是指导可用于控制摩擦和磨损的材料的合理开发。这项研究将侧重于对材料和分子对施加的机械应力的响应进行建模，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性质联系起来，这些宏观性质对控制现实世界应用中的摩擦和磨损感兴趣。 模拟将重点研究分层材料、摩擦改进剂和自组装涂层如何响应机械应力。特别是，模拟将被用于：(I)研究由可逆地形成层状结构的分子组成的系统作为持久润滑剂的能力；(Ii)确定决定分子是否形成低摩擦涂层的原子水平性质；以及(Iii)评估已发现的耐恶劣化学条件的新型自组装涂层是否也可用作磨损抑制剂。这些模拟将提供原子级的洞察，了解可用于控制摩擦和磨损的各种系统的性质。 模拟将使用量子化学方法，其质量取决于电子之间相互作用的建模精度。拟议的部分研究将集中于开发新的方法，以用较低的计算工作量准确地描述电子之间的相互作用。此外，还将开发预测模型，将通过模拟获得的原子水平的见解与承受应力的材料的基本属性具体联系起来。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、技术和工业的实际现实世界发展努力中。 总体而言，这项研究计划将阐明润滑的重要、基本方面，这些方面在基础科学工作和技术应用方面可能会有重要的好处。这些进展将有助于润滑油、汽车和能源行业的努力，并可能产生巨大的经济和环境效益，因为巨大的成本(加拿大每年约1200亿美元)以及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，这项研究所固有的化学、物理、材料科学、计算机和工程学的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.