(92a) Integrated Experimental and Computational Studies of Energy-Relevant Interfaces

Interfaces are ubiquitous in energy-relevant systems.  Examples include the subterranean mineral-fluid interfaces that govern carbon sequestration, the electrode-fluid interfaces in batteries and supercapacitors, and the fluid-solid interfaces at which heterogeneous catalysis takes place.  For many years, we have studied mineral-fluid interfaces with a combination of molecular (e.g., X-ray reflectivity, quasi-elastic neutron scattering and neutron spin echo) and bulk (e.g., titration) experimental probes closely integrated with molecular dynamics simulations using fluid-solid forcefields derived from ab initio calculations.  Recently, as part of the activities of the Fluid Interface Reactions Structure and Transport (FIRST) Engineering Frontier Research Center (EFRC), we have extended this approach to the study of interfaces encountered in batteries, supercapacitors, and heterogeneous catalysis.  The FIRST Center performs fundamental research on fluid-solid interfaces based on the premise that the next generation of electrical storage devices with superior performance will require a fundamental knowledge of the nanoscale architecture of the interface, the effect of nanotexture on interfacial properties, and the structural and dynamic changes that occur during charge and discharge cycles. In this presentation, we will provide an overview of our research on the molecular-level modeling and experimental characterization of energy-relevant interfaces.