What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Radiochimica Acta Année : 2009

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

Résumé

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 Co2+, that is a radiocontaminant cation in its isotopic form 60Co, and lanthanoids(III) that are the chemical analogues of actinides(III) in aqueous solution.
Fichier non déposé

Dates et versions

hal-00403284 , version 1 (09-07-2009)

Identifiants

Citer

Magali Duvail, Paola d'Angelo, Marie-Pierre Gaigeot, Pierre Vitorge, Riccardo Spezia. What first principles molecular dynamics can tell us about EXAFS spectroscopy of radioactive heavy metal cations in water. Radiochimica Acta, 2009, 97 (7), pp.339-346. ⟨10.1524/ract.2009.1616⟩. ⟨hal-00403284⟩
54 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More