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In this paper we show how molecular dynamics simulation can improve comprehension of structure and dynamics of water solvent around heavy cations. In particular, metal-water radial distribution function obtained from molecular dynamics can be used into EXAFS equation to improve the experimental signal fitting. Here we show results on structure and dynamics of Co 2+ , that is a radiocontaminant cation in its isotopic form   60 Co, and lanthanoids(III) that are the chemical analogues of actinides(III) in aqueous solution.

What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water