Rechargeable batteries have become indispensable implements in our daily life and are
considered a promising technology to construct sustainable energy systems in the future …

Ionic nanoparticle organic hybrids have been the focus of research for almost 20 years,
however the substitution of ionic canopy by an ionic-entangled polymer matrix was …

Accurate modeling of highly concentrated aqueous solutions, such as water-in-salt (WiS)
electrolytes in battery applications, requires proper consideration of polarization …

The diffusion of cations in organic solvent solutions is important for the performance of metal-
ion batteries. In this article, pulsed field gradient nuclear magnetic resonance experiments …

A series of reactive molecular dynamic simulations (ReaxFF MD) are performed to
investigate the impact of H 2 O on the combustion of n-pentane. The results indicated that …

Energy storage systems such as electrical double-layer capacitors have achieved significant
attention due to their high power density and cyclability, attained through charge …

Optimizing electrolyte formulations is key to improving performance of Li-/Na-ion batteries,
where transport properties (diffusion coefficient, viscosity) and permittivity need to be …

We investigated the performance of the computationally effective GFN2-xTB approach in
molecular dynamics (MD) simulations of liquid electrolytes for lithium/sodium batteries. The …

Classical and ab initio molecular dynamics (MD) simulations have been performed for
electrolytes based on LiTFSI and NaTFSI solutions in ethylene carbonate and its mono-and …

The nonaqueous electrolyte based on lithium hexafluorophosphate (LiPF6) is the dominant
liquid electrolyte in lithium-ion batteries (LIBs). However, trace protic impurities, including …