Hydration structure of Na+ and Cl− ions in Tip3P water model

Resumo

We used the TIP3P model in the simulation of Na⁺ and Cl⁻ ions in liquid water. The radial distribution function was computed to analyze the structure of water and the hydration shells formed around of the Na⁺ and Cl⁻ ions. We performed simulations with the molecular dynamics package LAMMPS. The main aspects of the physical properties of water related to its atomic structure were also studied. Analysis of the values of the radial distribution function, showed the presence of two peaks, indicating short-range order for liquid water. Through computer experiments the dependence were obtained of the structure of the hydration shells on the temperature.