Hierachical modeling of self-organization and transport in proton-conducting media: from understanding to advanced functional materials

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The proposed program explores the realms of theoretical chemical physics and molecular modeling. The long-term objective is to develop hierarchical strategies in materials modeling, outfitted with predictive capabilities for the design of advanced functional materials and the diagnostics of their properties and operation. The main incentive stems from the urging energy challenge that drives worldwide research on fuel cells. Exploitation of the unique assets of polymer electrolyte fuel cells hinges on progress in their materials. Advanced materials have to preserve the unrivalled thermodynamic efficiencies and high energy densities of fuel cells, while they should boost the ratio of power density to cost. A primary goal on the materials science front is to develop proton conductors with enhanced proton transport and stability. The prevalent types of polymer electrolyte membranes channel protons through random networks of water-filled pores. The physical properties of these materials evolve over > 6 length scales, from mobilities of protons and water at molecular scale via structural evolution and physical processes at the mesoscale to macroscopic transport and operation. We exploit a well-devised hierarchy of physical-theoretical models to address these multiscale challenges. Major modules focus on polymer self-assembly, interfacial proton transport, and water sorption characteristics of hydrated polymers. Information obtained at different scales will be integrated into a cohesive description of membrane structure and function, which in turn will reveal the effects of the parameters that vary during synthesis, experiment, and operation. Thereby, this research could significantly enhance the prospects of efforts in assembling novel hierarchically structured membranes. Our research, moreover, makes vital contributions to the understanding of processes at biomembranes and lipid monolayers. The interdisciplinary outreach in materials science, soft condensed matter physics, and biochemistry together with the offered spectrum of theoretical and computational methods in physics and chemistry create excellent perspectives for the training of students and postdoctoral fellows.