Molecular Dynamics Simulation of Zn Aqueous Electrolyte Solutions: Structure and Dynamics

Electrolytes play an important role in the performance of zinc-ion batteries. The addition of additives to the common zinc aqueous electrolyte can change its proper- ties, which may improve battery performance. Molecular dynamics simulations were carried out to provide a molecular-level understanding of zinc sulfate aqueous solution with acetonitrile (ACN) additive. This thesis offers a comprehensive view of the liquid dynamics and structural properties in both bulk and at a solid-liquid interface. Properties such as viscosity, conductivity, and solvation structure are determined as well as the impact of ACN on these properties. The findings demonstrate that ACN may improve the performance of batteries by changing the liquid composition at the interface.