Comparative study of Cs silicates properties between DFT calculation and experimental data

Miradji, F.; 鈴木 恵理子   ; 西岡 俊一郎; 鈴木 知史 ; 中島 邦久  ; 大石 佑治*; 牟田 浩明*; 黒崎 健*; Do, Thi Mai Dung*; 逢坂 正彦  

Miradji, F.; Suzuki, Eriko; Nishioka, Shunichiro; Suzuki, Chikashi; Nakajima, Kunihisa; Oishi, Yuji*; Muta, Hiroaki*; Kurosaki, Ken*; Do, Thi Mai Dung*; Osaka, Masahiko

Cesium (Cs) chemisorption model has been developed for estimation of Cs distribution in the reactor pressure vessels of the Fukushima Dai-ichi Nuclear Power Station. This model treats the chemical features of the Cs chemisorption process, which requires accurate thermodynamic data for the Cs chemisorbed compounds. For this purpose, we compared thermodynamic properties of major formed/predicted Cs silicates, Cs-(Fe)-Si-O, obtained from DFT calculations with ones from experimental data to mutually estimate the accuracy of both methodologies. As the results, a great accordance is found for the thermodynamic assessment of CsSiO and CsFeSiO substances from all sources.