Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident

Article ID	Journal	Published Year	Pages	File Type
5394668	Computational and Theoretical Chemistry	2012	15 Pages	PDF

Abstract

âº Thermodynamic and kinetic parameters are calculated using ab initio molecular orbital methods. âº Calculated reaction enthalpies at 0Â K are close to their literature counterparts. âº Rate constants are calculated from 300 to 2500Â K and compared to the available literature data. âº Iodine kinetic model is developed. âº Simulations with the ASTEC software are performed in the framework of nuclear safety.

Keywords

Nuclear Safety Ab initio calculations Potential energy profile

Related Topics

Physical Sciences and Engineering Chemistry Physical and Theoretical Chemistry

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Ab initio calculations and iodine kinetic modeling in the reactor coolant system of a pressurized water reactor in case of severe nuclear accident

Authors

Bertrand Xerri, Sébastien Canneaux, Florent Louis, Julien Trincal, Frédéric Cousin, Michael Badawi, Laurent Cantrel,