Doctor of Philosophy (PhD)



Document Type



The study focused on "Deciphering the role of molecular interactions on the interfacial structure of aqueous and non-aqueous interfaces" holds immense significance in diverse scientific and industrial domains. Our primary objective is to unravel the intricate web of molecular interactions occurring at the boundaries between aqueous and non-aqueous phases. The research presented here spans a wide scope, encompassing applications in microelectromechanical systems in the semiconductor industry, energy-efficient membranes for electrochemical separations, and renewable energy storage systems. Molecular dynamics simulations were conducted in collaboration with experimental studies, specifically atomic force microscopy, to achieve insights at the molecular level.The first project centered around comprehending the heterogeneous assembly of water vapor at the solid/vapor aqueous interface in the presence of self-assembled silane molecules. The self-assembly of nano-sized molecules on surfaces at ambient temperature has a technological interest in the design of microelectromechanical systems (MEMSs). Through atomic force microscopy (AFM) and reactive molecular dynamics simulations, a comprehensive understanding of interfacial chemistry was achieved, encompassing the mechanism and the parameters governing the water-driven assembly of trifunctional octadecyltrichlorosilane (OTS) at the solid/vapor aqueous interface. The second project presents the electrode/electrolyte simulations of sodium/glyme-based batteries. Sodium-ion batteries are considered the next generation of large-scale energy storage devices for sustainable development and still need improvements for commercialization. The electrode/electrolyte interface highly affects the battery performance. Sodium ion solvation structures at the interface between electrodes and electrolytes are studied using polarizable carbon electrodes and different glymes with NaTFSI as the electrolyte. The third project presents molecular dynamics simulation studies on ion-conducting polymer electrolytes, which show promising applications in electrochemical separation processes in collaboration with experimental research. Molecular dynamics simulations on polymer electrolytes with different side chain chemistries, ranging from hydrophobic alkyl side chains, to hydrophilic alkoxy and even zwitterionic side chains, were performed to gain insight into the ionic conduction mechanisms of the counterion in these systems. By comprehending the role of molecular interactions at these aqueous and non-aqueous interfaces, we are poised to develop innovative solutions, optimize processes, and drive forward technological advancements that rely on a fundamental understanding of interfacial phenomena.



Committee Chair

Kumar, Revati

Available for download on Friday, October 18, 2024