検索対象:     
報告書番号:
※ 半角英数字
 年 ~ 
 年

Quantum modelling of Cs substances in the case of LWR severe accident

Miradji, F.; 鈴木 知史 ; 中島 邦久 ; 逢坂 正彦 

Miradji, F.; Suzuki, Chikashi; Nakajima, Kunihisa; Osaka, Masahiko

Within the framework of Fukushima Daiichi NPS decommissioning work, the modelling of Cs chemisorption process onto reactor structure surfaces need to be improved, as models implemented in SA codes cannot reproduce the chemisorption amount under the 1F-SA chemical conditions. To build Cs chemisorption model based on the mass transfer theory, the thermal properties of identified Cs-Fe-Si-O chemisorbed species are needed. We present in this work the derivation of CsFeSiO$$_{4}$$ and Cs$$_{2}$$Si$$_{4}$$O$$_{9}$$ properties by quantum chemical methodologies. In particular. Density Functional Theory (DFT) was applied to obtain the geometric, electronic and energetic properties of target species. Phonon calculations in the harmonic approximation were performed to derive the thermodynamic data.

Access

:

- Accesses

InCites™

:

Altmetrics

:

[CLARIVATE ANALYTICS], [WEB OF SCIENCE], [HIGHLY CITED PAPER & CUP LOGO] and [HOT PAPER & FIRE LOGO] are trademarks of Clarivate Analytics, and/or its affiliated company or companies, and used herein by permission and/or license.