Molecular dynamics simulations

Fundamentals of molecular dynamics for battery materials

Lithium-ion diffusion in solid electrolytes via MD

Dendrite growth mechanisms in metal anodes

Electrolyte decomposition at electrode interfaces

Thermal runaway propagation in battery materials

Polymer electrolyte segmental dynamics

Grain boundary effects in ceramic separators

Water-in-salt electrolyte nanostructure

Mechanical degradation of silicon anodes

Ion transport in MOF-based electrolytes

Solvation structure in multivalent electrolytes

SEI formation dynamics on carbon anodes