 |
 |
 |
||
|
||||
|
||||
|
||||
Accueil du site > Pages Personnelles > Spezia Riccardo > ANR AcLaSolv
ANR AcLaSolv
ANR is supporting the project "ACLASOLV", Actinoids and Lanthanoids Solvation, young researchers project (JCJC 2010) founded for three years 2011-2013.
Research Project
The aim of this project is to understand solvation of actinoids and lanthanoids from a theoretical point of view by coupling classical and DFT-based molecular dynamics simulations with experiments. Actinoids (and indirectly also lanthanoids) are of big interest since they are involved in nuclear energy processes. While lanthanoids are present mainly at oxidation state III, actinoids have several oxidation states, especially the first elements in the series, often forming in water oxocations. We are thus studying cations at oxidation state III and some An(IV).
Our main goal is to shed light on analogies and differences between the two series bare cations.
LAMBE participants
- Riccardo Spezia (CR1 CNRS), Principal Investigator ;
- Yannick Jeanvoine (MdC UEVE) ;
- Fausto Martelli (Post-doc, 2011-2012) ;
- Sacha Abadie (undergraduate student, 2012) ;
- Mara Chiricotto (undergraduate student, 2012) ;
- Mohamed Saiddine (ATER UEVE, 2012-...) ;
External participants
- Rodolphe Vuilleumier (ENS-Paris) ;
- Thomas Vercouter (CEA-Saclay) ;
- Clara Fillaux (CEA-Marcoule) ;
- Christophe Den Auwer (CEA-Marcoule, now Université de Nice)
Publications
- P.D’Angelo, V.Migliorati, R.Spezia, S.De Panfilis, I.Persson, and A.Zitolo. K-edge XANES investigation of octakis(DMSO)lanthanoid(III) complexes in DMSO solution and solid iodides. Phys. Chem. Chem. Phys. accepted. DOI : 10.1039/C3CP50842K.
- F.Martelli, S.Abadie, J.-P.Simonin, R.Vuilleumier and R.Spezia. Lanthanoids(III) and actinoids(III) in water : diffusion coefficients and hydration enthalpies from polarizable molecular dynamics simulations. Pure Appl. Chem. 85, 237-246 (2013).
- F.Martelli, R.Vuilleumier, J.-P.Simonin and R.Spezia. Varying the charge of small cations in liquid water : Structural, transport and thermodynamical properties. J. Chem. Phys. 137, 164501 (2012).
- Y.Jeanvoine, P.Miro, F.Martelli, C.J.Cramer and R.Spezia. Electronic Structure and Bonding of Lanthanoid(III) Carbonates. Phys. Chem. Chem. Phys., 14, 14822-14831 (2012).
- R.Spezia, C.Beuchat, R.Vuilleumier, P.D’Angelo and L.Gagliardi. Unravelling the hydration structure of ThX4 (X=Br, Cl) water solutions by molecular dynamics simulations and X-ray absorption spectroscopy. J. Phys. Chem. B 116, 6465−6475 (2012).
- P.D’Angelo and R.Spezia. Hydration of Lanthanoids(III) and Actinoids(III) : an Experimental / Theoretical Saga. Chem. Eur. J. 18, 11162 - 11178 (2012).
- M.Duvail, F.Martelli, P.Vitorge and R.Spezia. Polarizable Interaction Potential for Molecular Dynamics Simulations of Actinoids(III) in Liquid Water. J. Chem. Phys. 135, 044503 (2011).
Collaborations
- L.Gagliardi, University of Minnesota (USA) ;
- P.D’Angelo, Università di Roma "La Sapienza" ;
- J.-P.Simonin, Université Pierre et Marie Curie - Paris 6 ;
- C.J.Cramer, University of Minnesota (USA)
- E.Bodo, Università di Roma "La Sapienza".
