Facility Details: CRI - CRIANN

Organization / Localization: Univ. Lille/IRSN
Facility Description: Not a facility but a computational centre.
Test Identification: Not applicable. Computational modeling
SA-Related Topics / Phenomena: Thermochemical properties of gaseous cesium borates such as, standard molar entropies, heat capacities. To support modelling chemical reactivity of FPs through the RCS and be able to calculate cesium chemical speciation with severe accident simulation software.
Measured Parameters: Literature data - geometric parameters and vibrational frequencies for cesium metaborate. Literature data - thermochemical properties for cesium borates
Modelling: Not applicable
Simulation Code: ASTEC/SOPHAEROS
Experimental Research Program: LABEX CaPPA (Chemical and Physical Properties of the Atmosphere), which is funded by the French National Research Agency through the PIA (Programme d’Investissement d’Avenir)
Link to PIRT: ST12
References: [1] Vandeputte et al. Theoretical investigation of thermochemical properties of cesium borates species. J. Nuc. Mat. 517, p. 63-70, 2019.
[2] L. Cantrel et al., Advances in mechanistic understanding of iodine behaviour in PHEBUS-FP tests with the help of ab initio calculations, ANE 61, p. 170-178, 2013. 10.1016/j.anucene.2013.02.034
[3] Canneaux et al. Theoretical study of the gas-phase reactions of iodine atoms ( 2P3/2) with H2, H2O, HI, and OH. Journal of Physical Chemistry A, 2010, 114(34), pp. 9270–9288. DOI: 10.1021/jp104163t




Implemented as part of the Seaknot EU funded project (HORIZON-EURATOM-2021-NRT-01 under Grant Agreement No. 101060327) - WP2.6 UNIPI (2024-2026)