Ester-Based Electrolyte Mixtures for Graphene Supercapacitors: A Molecular Dynamics Investigation.

ABSTRACT: The development of sustainable and high-performance electrolytes is essential for advancing next-generation supercapacitors. In this study, we employed classical molecular dynamics simulations to investigate graphene-based supercapacitors using hydrated ester-based ionic liquids, both in pure form and in mixtures. The models are based in 1-butyl-3-methylimidazolium ([bmim]) cation and acetate ([ace]), benzoate ([bnz]) and propanoate ([prop]) anions. Structural analyses revealed well-defined electric double layers (EDLs) characterized by charge alternation across sublayers and moderate overscreening. Electrostatic potential profiles, obtained from the one-dimensional Poisson equation and corrected by the point of zero charge (PZC), exhibited a nearly linear response with surface charge dens

SUBMITTER: Silva LS 

PROVIDER: S-EPMC12926949 | biostudies-literature | 2026 Feb

REPOSITORIES: biostudies-literature