Understanding the Solvation Structure in Bulk Electrolyte Solutions
Understanding the relationship between the interaction of ions in solution with the solvation structure and its dynamics and the bulk properties like ionic conductivity, viscosity, etc is of considerable importance. Solute-solute, solute-solvent, and solvent-solvent interactions play a crucial role in determining the solvation structure and its dynamics. The selection of suitable electrolyte can greatly impact the performace of electrical energy storage devices.
A microscopic view of ion solvation in aqueous and non-aqueous electrolyte solutions from molecular dynamics simulations
Molecular dynamics simulations were performed to understand the ionic association and its effect on the structure and dynamics of ion solvation shell in aqueous and non-aqueous electrolyte solutions (water and methanol). The simulation results show that the probability of ion pairing depends on the interplay between ion-solvent interactions on the one hand, and Coulomb forces between ion and its counter-ion on the other hand.