Molecular dynamics simulation of Eu3+ in aqueous solution comparison with experimental luminescence spectra

Abstract

Using molecular dynamics simulations, we have studied the environment of Eu3+ salts in aqueous solution. In the case of hydration number of 8, the symmetry of the first hydration shell is found to be very close to the D4d. We have therefrom calculated the ligand field parameters according to the point charge model. The luminescence spectra were reconstructed from this set of computed Bkq, and finally compared with experimental spectra