The dynamic and structural properties of some heavy metal ions, such as Cd2+, Ni2+, and Zn2+ solved in water, were studied using molecular dynamics (MD) simulation. In this paper, the radial distribution function (RDF) and self-diffusion coefficient were determined and compared with the experimental data. The results showed that the surrounding water molecules around the metal ions form a shell-like arrangement. The number of water molecules contributing in this arrangement (N-c) for Ni2+, Cd2+, and Zn2+ were, respectively, 8.8, 7.4, and 6. Noticeable differences between the simulation results and experimental data were observed for the nickel ion structural properties when the MM2 Lennard-Jones parameters were used to predict the interaction of nickel and water molecules. To resolve this problem, the new Ni2+-water Lennard-Jones interaction parameters were used in the MD simulation program to predict the structural properties of Ni2+ solution, which gave acceptable results.