The time and length scales of solvent and solute interactions with charged substrates, which range from subangstrom to tens of nanometers and femtoseconds to submilliseconds, are well matched with a range of ab initio, classical molecular dynamics and coarser grained modeling approaches such as classical density functional theory. These models give detailed atomic-molecular insights into the macroscopic behavior of interfacial systems. However, solvent and solute interactions with each other and with the substrate are often weak enough that errors and uncertainties in the computational models result in very different predicted behavior. Thus, integrated probes of molecular-scale species and structures and macroscopic experimental studies of idealized interfaces are critical in guiding and validating truly predictive models. Conversely, the information obtained from experiments, such as electron, X-ray or neutron scattering or time-dependent current-voltage relationships are often ensemble averages that give only model-dependent molecular insights. Our research involves direct and integrated collaboration among experimentalists and computational modelers to achieve fundamental understanding of the atomic-molecular origins of macroscopically-observed interfacial behavior.

Development of experimentally guided and validated computational models of interfacial structure and dynamics

247th National Meeting (2014)

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