A molecular-scale understanding of the structure and dynamics of materials at electrified interfaces is key to meeting the grand challenge of control over energetic processes at the level of atoms and electrons. This is particularly relevant to electrical energy storage, and generally of fundamental interest to interfacial chemistry. The Molecular Foundry is leading research efforts in this area with several activities at its Theory of Nanostructured Materials Facility in collaboration with users from academia, government labs and industry. Through partnerships with staff and users at synchrotron light sources, such as the Advanced Light Source, we are pushing the boundaries of what can be "seen" and understood concerning ion dynamics within storage materials and at materials interfaces. Vital to this effort is the conversion of atomistic simulation outputs into experimental observables - here we will focus on X-ray spectroscopy and the design and interpretation of experiments that can reveal details of ion species and their coordination within nanometers of active interfaces through the use of first-principles density functional theory and molecular dynamics.

Molecular-scale understanding of the structure and dynamics of materials at electrified interfaces

256th National Meeting (2018)

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