Abstract
   Shear-driven chemical reactions play a critical role in many manufacturing, tribological, and synthesis processes. However, mechanistic understanding of such reactions is still limited due to the inherent difficulty in studying shear-driven reactions using experimental techniques as these reactions often happen at a sliding interface. This dissertation aimed to use reactive molecular dynamics (MD), a powerful computational tool for studying chemical reactions with atomic resolution, to further the current understanding of shear-activation. Here, we investigated the individual effects of heat, normal stress, shear stress, and chemical structure on reaction yield and pathways using reactive MD simulations of α-pinene, methylcyclopentane, cyclohexane, and cyclohexene molecules on silica. The simulations captured key details of shear-activation including molecular deformation of the reacting species before reactions. Through computational analysis, we demonstrated a direct relation between molecular deformation and the reduction in reaction energy barrier. The findings from this dissertation on the activation mechanisms of shear-driven reactions provide critical insights that can guide the design of materials and processes with optimized and potentially tunable shear-induced reactions.

Biography
   Fakhrul Hasan Bhuiyan completed his B.Sc. in ME in 2018 from the Bangladesh University of Engineering and Technology (BUET). Subsequently, in Fall 2019, Fakhrul joined the PhD program in ME at UCM. During his Ph.D., Fakhrul worked as a graduate student researcher in the Martini Research Group and conducted computational research on the chemical and tribological characteristics of surfaces, lubricant additives, organic molecules, and nanomaterials. His main doctoral research project focused on uncovering the molecular mechanisms of shear-driven chemical reactions using reactive molecular dynamics simulations and data analysis techniques. Fakhrul received the Society of Tribologists and Lubrication Engineers Northern California Section research scholarship in 2022 and the Graduate Dean's Dissertation Fellowship in 2024.

ZOOM Link

https://ucmerced.zoom.us/j/81212821256