Molecular simulations of the environment processes

Team Leaders

Florent Louis

Sonia Taamalli

Introduction

The research team is the result of collaborative research activities initiated since 2006 between PC2A and the Pôle de Sûreté Nucléaire (PSN) of the Institut de Radioprotection et de Sureté Nucléaire (IRSN) on issues related to the thermodynamics and chemical reactivity of fission products. The complementary nature and skills of IRSN and PC2A have made this collaboration sustainable for the 10 years of the IRSN/CNRS/Lille C3R Joint Research Laboratory "Chemical Kinetics, Combustion and Reactivity" (2009 - 2019). The research work covers a broad spectrum of homogeneous and heterogeneous chemical reactivity, including experimental aspects, theoretical modeling and numerical simulation of these complex phenomena. The overall objective of the research conducted is to validate the estimates of radio-contaminant releases in the event of an accident by integrating into the simulation software, both current and under development, the state of the art of knowledge generated in the framework of national or international research programs.


Five research themes are currently being studied:
Theme 1: Iodine chemistry from the plant to the atmosphere
Theme 2: Thermodynamics of chemical interactions at high temperature of ATF (Accident Tolerant Fuel) type nuclear fuels
Theme 3: Study of the atmospheric reactivity of halogenated compounds, mercury and pesticides
Theme 4 : Physicochemical modeling of pollutant adsorption
Theme 5 : Theoretical study of the reaction mechanisms of polycyclic aromatic hydrocarbons (coll. Team E1)
The overall objective of the research conducted is to validate the estimates of releases of radio-contaminants in the event of an accident by integrating into the simulation software, both current and under development, the state of the art of knowledge generated in the framework of national or international research programs.

Team members

Assistant/Associate Professors  : Valérie Fèvre-Nollet (MCF HDR), Patrick Lebègue (MCF), Florent Louis (MCF, HDR), Marc Ribaucour (MCF, HDR)

Chercheure invitée : Mosbahi H. (Tunisie)

Staff BIATSS-Lille : Sonia Taamalli (IR, CDD)

PhD students : Maxime Infuso (PhLAM/PC2A, bourse I-Site Oversee, 2022* ), Zainab Srour (2023*), Cui J. (UCCS/PC2A/IM2NP/IRSN, 2023*), Hisham Al Rawas (2024*)

(* soutenance prévue)

PR : Professeur des Universités ; PREm : Professeur des Universités Emérite ; MCF : Maître.sse de Conférences ; HDR : Habilité.e à Diriger des Recherches ; IR : Ingénieur.e de Recherche ; IE : Ingénieur.e d'Etude ; AI : Assistant.e-Ingénieur ; T : Technicien.ne

Means and Tools of calculation

  • Mésocentre de calculs de l'Université de Lille
  • Centre Régional Informatique et d'Applications Numériques de Normandie (CRIANN)
  • Centre national de calculs IDRIS
  • Centre de calculs de l’Université Comenius de Bratislava (Slovaquie)

Contracts and partnerships

  • PIA Labex CaPPA "Chemical and Physical Properties of the Atmosphere" (ANR-11-LABX-0005-01)
  • LRC PUMA UCCS/UMET/PC2A/Framatome
  • Laboratoire PhLAM (Lille)
  • Laboratoire UCCS (Lille)
  • Laboratoire Chimie Environnement (Aix-Marseille)
  • Institut des Matériaux Microélectonique Nanosciences de Provence (Aix-Marseille)
  • Centre National de Recherches Météorologiques (Toulouse)
  • Laboratoire d'étude des transferts de radioéléments (IRSN)
  • Pr. Ivan Cernusak, Comenius University in Bratislava (Slovaquie)
  • Pr. Theodore S. Dibble, State University of New York (USA)
  • Dr. Duy Quang Dao, Da Nang University (Vietnam)
  • Dr. Lotfi Sellaoui, Université de Monastir (Tunisie)