A set of molecular models for alkali and halide ions in aqueous solution.

This work presents new molecular models for alkali and halide ions in aqueous solution. The force fields were parameterized with respect to the reduced liquid solution density at 293.15 K and 1 bar, considering all possible ion combinations simultaneously. The experimental target data are reproduced with a high accuracy over a wide range of salinity. The ion models predict structural properties of electrolyte solutions well, such as pair correlation functions and hydration numbers. The force fields provide good predictions of the properties studied here in combination with different models for water.