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Abstract
The interaction of ionic liquids with solid surfaces has garnered significant attention due to their potential applications in lubrication, separation processes, and surface functionalization. In this dissertation, we investigate the effects of surface roughness on the adsorption and diffusion of ionic liquids on silica substrates using a combination of molecular modeling and a software package called ”TurtleMol” developed specifically for this project to generate the varied surface geometries. TurtleMol is an advanced software tool designed to efficiently generate and analyze complex molecular systems, which enabled the systematic study of molecular interactions on curved and roughened surfaces.
Our findings reveal that surface topography plays a critical role in the structuring and dynamics of ionic liquids, influencing molecular packing and surface coverage. Through molecular dynamics simulations, we elucidate how varying roughness parameters modulate surface interactions, providing insights into the tunability of ionic liquid coatings for hydrophilic-oleophobic applications.
This work contributes to the fundamental understanding of ionic liquid-solid interactions and demonstrates the power of computational methodologies in materials design. By lever-aging the capabilities of TurtleMol, we provide a framework for developing complex surface models, paving the way for the development of advanced functional surfaces with tailored wettability and adhesion properties.
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