The utilization of clean energy sources will require the development of advanced materials through an integration of synthesis, characterization, and computational modeling. Understanding the connections between the structure of a material and its function across multiple spatial and temporal scales remains an important challenge. Energy storage and conversion systems (i.e., polymer electrolyte fuel cells, batteries, supercapacitors, etc.) utilize materials that must transport charge at high rates and exhibit substantial chemical and mechanical stability. This talk will describe our recent efforts to understanding the effects of the confinement of the water and the hydrophobicity of the polymeric host on the mobility of protons. Ab initio molecular dynamics simulations have been utilized to systematically investigate both the nature of the protonic charge carrier and the hydrogen bonding in model systems of perfluorosulfonic acid ionomers consisting of functionalized single-wall carbon nanotubes.
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