Development and Application of Simulation Methods to Study Friction and Wear

研究摩擦磨损的仿真方法的开发和应用

• 批准号: RGPIN-2017-04199
• 负责人: Mosey, Nicholas
• 金额: $ 3.28万
• 依托单位: Queen's University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=748021
• 关键词: Development; Application; Simulation; Methods; Study

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.

模拟在化学和材料科学中起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应对原子水平的机械应力。研究计划的目的是指导可用于控制摩擦和磨损的材料的合理发展。该研究将着重于建模材料和分子对应用机械应力的响应，提高化学模拟方法的准确性，并开发通过模拟获得的原子级见解的模型，这些洞察力与现实世界中控制摩擦和磨损感兴趣的材料的宏观特性获得。 这些模拟将着重研究分层材料，摩擦修饰符和自组装涂层如何应对机械应力。特别是，模拟将用于：（i）研究包含分子的系统能力，这些分子可逆地形成分层结构以作为持久润滑剂的作用； （ii）确定确定分子是否形成低摩擦涂层的原子级特性； （iii）评估发现抗抗化学条件的新的新型自组装涂层是否也可能是有用的磨损抑制剂。这些模拟将提供原子级别的见解，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，其质量取决于电子之间的相互作用的准确性。拟议的研究的一部分将着重于开发新方法，以准确描述电子量低的电子之间的相互作用。此外，将开发预测模型，以专门将通过模拟获得的原子级见解与受压力的材料的基本特性相关。这些模型将有助于将通过这项工作获得的知识应用于科学，技术和行业的实践现实发展工作。 总体而言，该研究计划将阐明润滑的重要，基本方面，这些方面可以在基本的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剂，汽车和能源行业的努力，并且鉴于巨大的成本（每年在加拿大举行的〜120B），并且由于小说和磨损而产生巨大的经济和环境利益。新计算方法的开发将使许多化学模拟领域受益。此外，这项研究固有的化学，物理，材料科学，计算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。