On the Structure and Dynamic Properties of Aqueous Solutions: Molecular Dynamics Simulation of Cl⁻ and Cl^2- in Water

Abstract

Molecular dynamics simulations of Cl₋ and Cl²⁻ in water with four slightly different versions of the simple point charge (SPC) potential have been carried out. Both structural and dynamic properties including reorientational and residence times, velocity autocorrelation functions, self diffusion coefficients and spectral densities have been analyzed. The influence of ionic charge as well as flexibility, molecular dipole moment, charge distribution and molecular geometry of water on the properties of ions and water molecules in the hydration shell is discussed.

Key Words:

• Aqueous solutions
• chlorine ions
• Molecular Dynamics