Car–Parrinello Molecular Dynamics Simulations of Tensile Tests on Si⟨ 001⟩ Nanowires (original) (raw)

The study investigates the solvation properties of the calcium ion (Ca2+) using Car-Parrinello molecular dynamics simulations. Key findings include the dynamics of water exchange in the first solvation shell and the coordination number variations, revealing that the average coordination numbers vary across different conditions yet consistently fall between 7 and 8. The research underscores the importance of computational approaches in elucidating the complex behavior of Ca2+ in hydration, which is fundamental to various biological processes.