An evaluation of the capacitive behavior of supercapacitors as a function of the radius of cations using simulations with a constant potential method.

We report on the atomistic molecular dynamics, applying the constant potential method to determine the structural and electrostatic interactions at the electrode-electrolyte interface of electrochemical supercapacitors as a function of the cation radius (Cs, Rb, K, Na, Li). We find that the electrical double layer is susceptible to the size, hydration layer volume, and cations' mobility and analyzed them. Besides, the transient potential shows an increase in magnitude and length as a function of the monocation size, , Cs > Rb > K > Na > Li.

Salt-in-water and water-in-salt electrolytes: the effects of the asymmetry in cation and anion valence on their properties.

We investigated the structural, dynamic, energetic, and electrostatic properties of electrolytes based on the ion pairs LiCl and LiSO. Atomistic molecular dynamics simulations were used to simulate these aqueous electrolytic solutions at two different concentrations 2 M (normal) and 21 M (superconcentrated, WiSE). The effects of the valence asymmetry of the LiSO electrolyte were also discussed for both salt concentrations.

Exploring doped or vacancy-modified graphene-based electrodes for applications in asymmetric supercapacitors.

We report here density functional theory calculations and molecular dynamics atomistic simulations to determine the total capacitance of graphene-modified supercapacitors. The contributions of quantum capacitance to the total capacitance for boron-, sulfur-, and fluorine-doped graphene electrodes, as well as vacancy-modified electrodes, were examined. All the doped electrodes presented significant variations in quantum capacitance (ranging from 0 to ∼200 μF cm-2) due to changes in the electronic structure of pristine graphene.