Numerical simulation and modeling in chemistry

 

Contact : Jérôme Roques

Research activities description

Numerical simulation represents a transverse axis in the E&E pole, the objective of which is to develop theoretical chemistry activities in close collaboration with the pole’s experimentalists on research topics associated with nuclear energy.
 
Several topics of research are thus addressed:
  • Complexation of radioelements in solution
  • Behavior of radioelements at solid/liquid interfaces
  • Behavior of radioelements and rare gases in solids and at solid/solid interfaces

 

Recent defended PhD thesis

  • Y. Xu, Etude de la diffusion du carbone dans le zirconium et la zircone en volume des gaines de combustible usées par simulations multi-échelles, Université Paris-Sud, 2015

  • F. Brulfert, Mécanisme d’interaction des actinides avec une protéine : la calmoduline, Université Paris-Sud, 2016

  • P.E. Plantet, Etude de la diffusion du carbone en subsurface et en surface de la zircone et étude de la spéciation du 14C à l’interface zircone/eau par simulations multi-échelles, Université Paris-Sud, 2019

  • Vinicius Oliveira Cavalcanti,  Helium accumulation at oxide-iron interfaces in nuclear fusion reactor materials, Université Paris-Saclay, 2023

Some articles

  • M. Ghalei, J. Vandenborre, F. Poineau, G. Blain, P. Lorenzo Solari, J. Roques, F. Haddad, M. Fattahi, Speciation of Technetium in Carbonate Media under Helium ions and γ radiation, Radiochimica Acta 107 (2019) 105
  • A. Younes, G. Creff, M. R. Beccia , P. Moisy, J. Roques,  J. Aupiais,  C. Hennig, P. L. Solari, C. Den Auwer, C. Vidaud, Is hydroxypyridonate 3,4,3-LI(1,2-HOPO) a good competitor of fetuin for uranyl metabolism?, Metallomics 11 (2019) 496-507
  • C. Le Naour, J. Roques, C. den Auwer, P. Moisy and J. Aupiais, Protactinium (V) in aqueous solution: a light actinide without actinyl moiety, Radiochimica Acta 107 (2019) 979-991
  • C. Gautheron, D. M. Djimbi, J. Roques, H. Balout, R. A. Ketcham, E. Simoni, R. Pik, A. M. Seydoux-Guillaume, and L. Tassan-Got, A multi-method, multi-scale theoretical study of He and Ne diffusion in zircon, Geochimica et Cosmochimica Acta 268 (2020) 348-367
  • F. Bassal, J. Roques, C. Gautheron, Neon diffusion in goethite, α-FeO(OH): a theoretical multi-scale study, Physics and Chemistry of Minerals 47 (2020) 14
  • P.E. Plantet, Y. Xu, C. Domain, J. Roques, A. Ambard and E. Simoni, Atomic modelling of carbon atom diffusion in monoclinic zirconia volume, subsurface and surface, Journal of Nuclear Materials, Journal of Nuclear Materials 537 (2020) 152193-152218
  • V. Sladkov, J. Roques and M. Meyer, Assignment of complex species by affinity capillary electrophoresis: The case of Th(IV)-desferrioxamine B, Electrophoresis 41 (2021) 1870-1877
  • G. Ye, J. Roques, P.-L. Solari, C. Den Auwer, A. Jeanson, J. Brandel, L.J. Charbonniere, W. Wu, E. Simoni,  Structural and Thermodynamics Studies on Polyaminophosphonate Ligands for Uranyl Decorporation, Inorganic Chemistry 60, 2149-2159 (2021) doi 
  • R. Maurice, E. Acher, N. Galland, D. Guillaumont, F. Real, E. Renault, J. Roques, A. Severo Pereira Gomes, B. Siberchicot, et V. Vallet, La radiochimie théorique, L’actualité chimique N° 460-461, Mars-Avril 2021  lien
  • P. Kumar, A. Dey, J. Roques, L. Assaud, S. Franger, P. Parida, and V. Biju, Photoexfoliation synthesis of 2D Materials, MATERIALS LETTERS 2, 263-270 (2022) doi 
  • Fadel Bassal, Jerome Roques, Marianna Corre, Fabrice Brunet, Richard Ketcham, Stephane Schwartz, Stephane, Laurent Tassan-Got, Cecile Gautheron, Role of Defects and Radiation Damage on He Diffusion in Magnetite: Implication for (U-Th)/He Thermochronology, Minerals 12, 590 (2022) doi 
  • Vinicius Oliveira Cavalcanti, Jérôme Roques, Aurélie Gentils, Denis Horlait, Eric Gilabert, Laurent Tassan-Got, Understanding helium diffusion in iron: a multiscale modelling method based on the DFT and kinetic Monte Carlo, coupled to TEM and thermo-desorption spectroscopy experiments, Journal of Nuclear Materials 583, 154511 (2023) doi
  • Vinicius Oliveira Cavalcanti, Jérôme Roques, Denis Horlait, Eric Gilabert, Guillaume Riant, Thomas Colombeau-Bedos, Nicolas Clavier, Aurélie Gentils, Study of helium diffusion in yttria: a multiscale approach based on the density functional theory and kinetic Monte Carlo, with transmission electron microscopy and thermo-desorption spectroscopy, Journal of Nuclear Materials 597,155156 (2024) doi