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Radiochimica Acta

International Journal for chemical aspects of nuclear science and technology

Editor-in-Chief: Qaim, Syed M.


IMPACT FACTOR 2018: 1.339

CiteScore 2018: 1.20

SCImago Journal Rank (SJR) 2018: 0.333
Source Normalized Impact per Paper (SNIP) 2018: 0.720

Online
ISSN
2193-3405
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Volume 97, Issue 7

Issues

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

Magali Duvail
  • 1 Laboratoire Analyse et Modelisation pour la Biologie et l´Environnment, Universite d´Evry Val d´Essonne, Frankreich
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Paola D'Angelo / Marie-Pierre Gaigeot
  • 3 Loboratoire Analyse et Modelisation pour la Biologie et l´Enirionnement, Universite d´Evry Val d´Essonne, Frankreich
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Pierre Vitorge
  • 4 CEA DEN/Saclay/DPC/SECR/LSRM, UMR 8587 (CEA-Université d'Evry-CNRS), Gif-sur-Yvette Cedex, Frankreich
  • Other articles by this author:
  • De Gruyter OnlineGoogle Scholar
/ Riccardo Spezia
Published Online: 2009-09-25 | DOI: https://doi.org/10.1524/ract.2009.1616

Abstract

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.

Keywords: Ion solvation; Molecular dynamics; EXAFS; Lanthanum; Cobalt

About the article

* Correspondence address: Laboratoire Analyse et Modelisation pour la Biologie et l´Environnement, Université d'Evry Val d'Essonne, UMR 8587 CNRS, 91025 Evry Cedex, Frankreich,


Published Online: 2009-09-25

Published in Print: 2009-07-01


Citation Information: Radiochimica Acta, Volume 97, Issue 7, Pages 339–346, ISSN (Online) 2193-3405, ISSN (Print) 0033-8230, DOI: https://doi.org/10.1524/ract.2009.1616.

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