Location: Presented via Zoom: 828.685.7838; the video will be shown in EER 3.646
Sponsor: Department of Energy (DOE) Energy Frontier Research Center (EFRC) Materials for Water and Energy Systems (M-WET)
Title: Molecular Insight into Ion Transport in Nanoconfined Electrolyte Solutions
Abstract
Ion transport through nanoscale pores and channels is an essential process in a range of both natural and engineered systems, from supercapacitor electrodes and desalination membranes to transmembrane proteins. Our fundamental understanding of nanoconfined electrolytes, however, lags far behind that of bulk electrolytes. Herein, we explore the transport properties of a prototypical nanoconfined electrolyte using machine learning-based molecular dynamics simulations. The ML potentials driving these simulations allow us to reach density functional theory-level accuracy at orders of magnitude lower cost than conventional ab initio molecular dynamics.