Malak Abid Ali Khan

Lithium solvation and interfacial structure in a ternary carbonate electrolyte at electrified graphite interface: Constant charge vs constant potential molecular dynamics.

Multicomponent carbonate electrolytes are central to next generation electrochemical energy storage devices, and the choice of electrode model strongly shapes their predicted interfacial behavior. This study compares the constant charge method (CCM) and constant potential method (CPM) for modeling electrified interface...