Abstract
Tribochemistry, the study of chemical reactions in tribological interfaces, plays a critical role in determining friction and wear behavior. One method researchers have used to explore tribochemistry is “reactive” molecular dynamics simulation based on empirical models that capture the formation and breaking of chemical bonds. This review summarizes studies that have been performed using reactive molecular dynamics simulations of chemical reactions in sliding contacts. Topics include shear-driven reactions between and within solid surfaces, between solid surfaces and lubricating fluids, and within lubricating fluids. The review concludes with a perspective on the contributions of reactive molecular dynamics simulations to the current understanding of tribochemistry, as well as opportunities for this approach going forward.
Highlights
Chemical reactions at the interface of two sliding surfaces determine tribological behavior in both lubricated and unlubricated systems
The term tribochemistry has been used relatively flexibly in the literature, but can generally be thought of to encompass chemical reactions that are driven by conditions arising in tribological contacts [1,2,3,4]
We summarize the use of reactive molecular dynamics simulations to study tribochemical processes
Summary
Chemical reactions at the interface of two sliding surfaces determine tribological behavior in both lubricated and unlubricated systems. Where ∆V ‡ is called the activation volume [19] These equations provide a theoretical basis for the tribology community’s interpretation of tribochemical processes, but there is still a gap in our understanding of how shear force lowers energy barriers for chemical reactions in sliding contacts, those leading to tribofilm formation. Density functional theory (DFT) is a quantum mechanical modeling method that uses functionals of the electron density to explore the electronic structure of systems consisting of atoms and molecules This approach can be used to calculate energies and chemical structures with relatively high accuracy and has been used to study tribochemical processes (see, for example, [34,35,36]). The review concludes with a discussion of the limitations of reactive molecular dynamics simulation along with suggestions for promising avenues for future research using this method to explore the topic of tribochemistry
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