Computational modelling is a vital tool in the research of batteries and their component
materials. Atomistic models are key to building truly physics-based models of batteries and …

The development of green and biodegradable electrical components is one of the main
fronts of research to overcome the growing ecological problem related to the issue of …

Lithium–sulfur (Li/S) batteries are regarded as one of the most promising energy-storage
devices beyond lithium-ion batteries because of their high energy density of 2600 W h kg–1 …

Diffusion of lithium ions in organic solvent solutions is important to the performance of lithium
ion batteries. In this article, fully atomistic molecular dynamics (MD) simulations were …

Quantum chemical calculations have been employed to investigate the solvation of lithium
cations in ethylene carbonate/propylene carbonate and propylene carbonate/dimethyl …

Tricationic ionic liquid (TIL) electrolytes have been successfully employed in
supercapacitors with graphene electrodes, but the low power density of the TILs-based …

Offering a compelling combination of safety and cost-effectiveness, water-in-salt (WiS)
electrolytes have emerged as promising frontiers in energy storage technology. Still, there is …

To investigate how the electrolyte system of [(solvent+ additive)+ lithium salt LiPF6] can
promote the performance of lithium-ion batteries (LIBs), a multiscale method consisting of …

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 …

In this article fully atomistic Molecular Dynamics simulations were employed to study the
behaviour of electrolyte salts (NaPF6, NaBF4, and NaTFSI) and different organic solvents …