Date of Award
Brooks D. Rabideau
Ionogels are polymer networks swollen by ionic liquids (ILs). They are used for electrochemical devices (lithium-ion batteries, thin-film transistors, and fuel cells) and as permeation membranes for gas separation. The interactions and phase behaviors of an ionic liquid (IL) in a polymer are the most important factor when building ionogels. The molecular behavior between poly(methyl methacrylate) (PMMA) and 1-butyl-3- methylimidazolium with four different anionic structures has been studied. The behavior between ILs and polymers is governed by a complex mix of factors such as polymer concentration, polymer and IL hydrophobicity, inter and intramolecular forces, and temperature. Molecular simulations of different PMMA mass concentrations swollen in ILs were employed to carry out this study. Radius of gyration was the unit of measurement employed to quantify the evolution of the polymer throughout the simulation. The Flory-Huggins theorem was used to evaluate the energy change of mixing for each different system. IL cluster characterization, radial and spatial distribution functions and a special type of hydrogen bonding would provide a more in depth understanding of how the ILs interact with PMMA. Knowing the molecular characterizations of these ionogels, such as how they cluster in solution or how the energy of mixing changes, provides insight to the full potential these compounds possess for applications in electrochemistry and gas separation.
Tovar, Alejandro Gallegos, "Understanding the Behavior of Ionic Liquids in Poly (Methyl Methacrylate) Through Molecular Dynamics" (2021). Undergraduate Theses . 12.