(257f) Ion–Interface Interactions As a Design Principle for Electrochemical Function

Understanding how ions behave near charged interfaces is central to advancing a wide class of electrochemical technologies. From energy storage to selective ion separations, the performance of these systems is dictated by complex interfacial phenomena where nanoscale geometry, surface chemistry, and solvation jointly determine ion organization, dynamics, and thermodynamics. Yet, our ability to control these interactions remains limited by a lack of detailed mechanistic insight at molecular resolution.

In this talk, I will present our efforts to bridge this gap by combining molecular simulations and data-driven modeling to decode the structure–function relationships that shape macroscopic behavior across diverse electrochemical systems. Using case studies in charge storage and ion removal, I will show how electrode morphology and electrolyte composition influence charging kinetics, ion confinement, and equilibrium capacitance. I will then present predictive models that infer key performance metrics from short-time system response, providing a route to accelerated material screening. In the context of selective separations, I will discuss how interfacial chemical tuning, particularly via surface functionalization, can modulate ion adsorption and steer selectivity among competing species. Finally, I will touch on how these molecular-level insights translate into design principles for optimizing device-scale performance.

Together, these results point to a unifying perspective: that molecular-level control of ion behavior at interfaces can serve as a rational design lever for improving electrochemical function. By bridging detailed simulations with system-level design, this approach opens new possibilities for creating faster, more selective, and more efficient electrochemical technologies.