Molecular dynamics simulations of aqueous LiCl solutions at room temperature through the entire concentration range

摘要

We revisit this often studied system and focus particularly on a consistent treatment of the solutions from the lowest to the highest concentrations. All systems are simulated with the same interaction model under identical conditions at room temperature and experimental density. We report the ten radial pair distribution functions which characterize the structure of these systems and look at a few other structural properties. Next, we study the residence times of water molecules in the hydration shells of the ions. Shortcomings in the interaction model appear in the range of intermediate concentrations, and we speculate about their origin. This aspect will be addressed more fully in future work.