Electrochemical double layers (EDLs) formed at electrode/electrolyte interfaces modulate the capacitance, ion/electron transport, and redox chemistry of electrochemical devices.  The structure and dynamics of the EDL is sensitive to and is tuned by changing the electrode surface as well as the composition/ionic concentration of the electrolyte.  Computer simulations complement experimental characterization by uncovering how changes in nanostructure, composition, and functionalization alter electrochemical properties.  We have developed a novel, efficient method for performing fixed-voltage molecular dynamics simulations, and combined with ab initio force fields for organic electrolytes, enables first-principles prediction of supercapacitor performance.  Focusing on carbon electrodes and organic electrolytes, we discuss both electrode and electrolyte design principles for optimizing device capacitance, and analyze the microscopic structure/interactions at the electrode/electrolyte interface.<br/>

Capacitance of electrode/electrolyte interfaces predicted by fixed-voltage, molecular dynamics with <i>ab initio</i> force fields

2019 Fall National Meeting

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Capacitance of electrode/electrolyte interfaces predicted by fixed-voltage, molecular dynamics with ab initio force fields