Gas-phase Reactivity of Cesium-Containing ...
Type de document :
Article dans une revue scientifique
DOI :
URL permanente :
Titre :
Gas-phase Reactivity of Cesium-Containing Species by Quantum Chemistry
Auteur(s) :
Sulkova, Katarina [Auteur]
Institut de Radioprotection et de Sûreté Nucléaire [IRSN]
Cantrel, Laurent [Auteur]
Laboratoire de Recherche commun IRSN-CNRS-Lille1 "Cinétique Chimique, Combustion, Réactivité" [C3R]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
LOUIS, Florent [Auteur]
Laboratoire de Recherche commun IRSN-CNRS-Lille1 "Cinétique Chimique, Combustion, Réactivité" [C3R]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Institut de Radioprotection et de Sûreté Nucléaire [IRSN]
Cantrel, Laurent [Auteur]
Laboratoire de Recherche commun IRSN-CNRS-Lille1 "Cinétique Chimique, Combustion, Réactivité" [C3R]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
LOUIS, Florent [Auteur]
Laboratoire de Recherche commun IRSN-CNRS-Lille1 "Cinétique Chimique, Combustion, Réactivité" [C3R]
Physicochimie des Processus de Combustion et de l’Atmosphère - UMR 8522 [PC2A]
Titre de la revue :
Journal of Physical Chemistry. Part A
Nom court de la revue :
J. Phys. Chem. A
Numéro :
119
Pagination :
9373-9384
Date de publication :
2015-08
Mot(s)-clé(s) en anglais :
Chemical reactions
Basis sets
Cesium
Enthalpy
Basis sets
Cesium
Enthalpy
Discipline(s) HAL :
Chimie/Chimie théorique et/ou physique
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Résumé en anglais : [en]
Thermodynamics and kinetics of cesium species reactions have been studied by using high-level quantum chemical tools. A systematic theoretical study has been done to find suitable methodology for calculation of reliable ...
Lire la suite >Thermodynamics and kinetics of cesium species reactions have been studied by using high-level quantum chemical tools. A systematic theoretical study has been done to find suitable methodology for calculation of reliable thermodynamic properties, allowing us to determine bimolecular rate constants with appropriate kinetic theories of gas-phase reactions. Four different reactions have been studied in this work: CsO + H2 = CsOH + H (R1), Cs + HI = CsI + H (R2), CsI + H2O = CsOH + HI (R3), and CsI + OH = CsOH + I (R4). All reactions involve steam, hydrogen, and iodine in addition of cesium. Most of the reactions are fast and (R3) and (R4) proceed even without energetic barrier. In terms of chemical reactivity in the reactor coolant system (RCS) in the case of severe accident, it can be expected that there will be no kinetic limitations for main cesium species (CsOH and CsI) transported along the RCS. Cs chemical speciation inside the RCS should be governed by the thermodynamics.Lire moins >
Lire la suite >Thermodynamics and kinetics of cesium species reactions have been studied by using high-level quantum chemical tools. A systematic theoretical study has been done to find suitable methodology for calculation of reliable thermodynamic properties, allowing us to determine bimolecular rate constants with appropriate kinetic theories of gas-phase reactions. Four different reactions have been studied in this work: CsO + H2 = CsOH + H (R1), Cs + HI = CsI + H (R2), CsI + H2O = CsOH + HI (R3), and CsI + OH = CsOH + I (R4). All reactions involve steam, hydrogen, and iodine in addition of cesium. Most of the reactions are fast and (R3) and (R4) proceed even without energetic barrier. In terms of chemical reactivity in the reactor coolant system (RCS) in the case of severe accident, it can be expected that there will be no kinetic limitations for main cesium species (CsOH and CsI) transported along the RCS. Cs chemical speciation inside the RCS should be governed by the thermodynamics.Lire moins >
Langue :
Anglais
Audience :
Internationale
Vulgarisation :
Non
Établissement(s) :
Université de Lille
CNRS
CNRS
Équipe(s) de recherche :
Cinétique chimique, Combustion, Réactivité (C3R) : Sûreté Nucléaire
Date de dépôt :
2018-11-27T14:37:23Z
2020-10-05T11:04:51Z
2020-10-05T11:04:51Z