EXAFS spectra of the dilute solution of Ca(super 2+) and Sr(super 2+) in water and methanol

A detailed investigation of the solvation structure of dilute Ca(super 2+) -and Sr(super 2+) -water solution and also Ca(super 2+) -methanol solution using a classical MD techniques and polarization potential models, is presented. The molecular dynamics (MD) results were coupled to electron scattering simulations in order to generate the Ca(super 2+) and Sr(super 2+) extended X-ray absorption fine structure (EXAFS) spectra.