Molecular Dynamics Insight into the Role of Water Molecules in Ionic Liquid Mixtures of 1-Butyl-3-methylimidazolium Iodide and Ethylammonium Nitrate.

Imidazolium-based ionic liquids are well known for their versatility as solvents for various applications such as dye-sensitized solar cells, fuel cells, and lithium-ion batteries; however, their complex interactions continue to be investigated to further improve upon their design. Ionic liquids (ILs) are commonly mixed with co-solvents such as water, organic solvents, or other ionic liquids to tailor their physiochemical properties. To better predict these properties and fundamentally understand the molecular interactions within the electrolyte mixtures, molecular dynamics (MD) simulations are often employed.