Grants and Contributions:

Grant or Award spanning more than one fiscal year. (2017-2018 to 2022-2023)

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.