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Cs NMR chemical shift of clay minerals via machine learning and DFT-GIPAW calculationsOkubo, Takahiro*; Takei, Akihiro*; Tachi, Yukio; Fukatsu, Yuta; Deguchi, Kenzo*; Oki, Shinobu*; Shimizu, Tadashi*
Journal of Physical Chemistry A, 127(4), p.973 - 986, 2023/02
Times Cited Count：1 Percentile：56.86(Chemistry, Physical)The identification of adsorption sites of Cs on clay minerals has been studied in the fields of environmental chemistry. The nuclear magnetic resonance (NMR) experiments allow direct observations of the local structures of adsorbed Cs. The NMR parameters of Cs, derived from solid-state NMR experiments, are sensitive to the local neighboring structures of adsorbed Cs. However, determining the Cs positions from NMR data alone is difficult. This paper describes an approach for identifying the expected atomic positions of Cs adsorbed on clay minerals by combining machine learning (ML) with experimentally observed chemical shifts. A linear ridge regression model for ML is constructed from the smooth overlap of atomic positions descriptor and gauge-including projector augmented wave (GIPAW) ab initio data. The Cs chemical shifts can be instantaneously calculated from the Cs positions on any clay layers using ML. The inverse analysis from the ML model can derive the atomic positions from experimentally observed chemical shifts.
Cs solid-state NMR and density functional theory calculationsOkubo, Takahiro*; Okamoto, Takuya*; Kawamura, Katsuyuki*; Gu
gan, R.*; Deguchi, Kenzo*; Oki, Shinobu*; Shimizu, Tadashi*; Tachi, Yukio; Iwadate, Yasuhiko*
Journal of Physical Chemistry A, 122(48), p.9326 - 9337, 2018/12
Times Cited Count：13 Percentile：60.51(Chemistry, Physical)The structures of Cs adsorption on montmorillonite were investigated by the nuclear magnetic resonance (NMR) spectroscopy. The NMR spectra of Cs adsorbed on montmorillonite samples were measured under different Cs contents and relative humidity levels. NMR parameters were evaluated by the first principle calculations in order to identify the relationship between adsorbed Cs structures and NMR parameters. The comparisons between experimental and theoretical NMR spectra revealed that Cs is preferentially adsorbed at sites near Al for low Cs substituted montmorillonites, and that non-hydrated Cs present in partially Cs substituted samples, even after being hydrated under high relative humidity.
Satoh, Daiki; Maeda, Yoshikazu*; Tameshige, Yuji*; Nakashima, Hiroshi; Shibata, Tokushi*; Endo, Akira; Tsuda, Shuichi; Sasaki, Makoto*; Maekawa, Motokazu*; Shimizu, Yasuhiro*; et al.
Journal of Nuclear Science and Technology, 49(11), p.1097 - 1109, 2012/11
Times Cited Count：14 Percentile：71.22(Nuclear Science & Technology)At the Fukui Prefectural Hospital Proton Therapy Center, neutron doses behind concrete shields and at maze have been measured by using radiation monitors, DARWIN, Wendi-2, a rem meter, and solid state nuclear track detectors. The measured data were compared with the estimations by analytical models and Monte Carlo code PHITS. The analytical model with the parameters employed in shielding design of the facility gave considerably larger estimates than the measured data. This means that the facility was designed with an enough safety margin. The calculation results of PHITS were less than those of the analytical model, and were about 3 times larger than the measured data. From the view point of a safety policy with conservative estimation for shielding design, Monte Carlo simulation is a better tool for estimating radiation safety at accelerator-based proton treatment facilities.
Ikeda, Yoshitaka; Hanada, Masaya; Kamada, Masaki; Kobayashi, Kaoru; Umeda, Naotaka; Akino, Noboru; Ebisawa, Noboru; Inoue, Takashi; Honda, Atsushi; Kawai, Mikito; et al.
IEEE Transactions on Plasma Science, 36(4), p.1519 - 1529, 2008/08
Times Cited Count：12 Percentile：41.25(Physics, Fluids & Plasmas)The JT-60SA N-NBI system is required to inject 10 MW for 100 s at 500 keV. Three key issues should be solved for the JT-60SA N-NBI ion source. One is to improve the voltage holding capability. Recent R&D tests suggested that the accelerator with a large area of grids may need a high margin in the design of electric field and a long time for conditioning. The second issue is to reduce the grid power loading. It was found that some beamlets were strongly deflected due to beamlet-beamlet interaction and strike on the grounded grid. The grids are to be designed by taking account of beamlet-beamlet interaction in three-dimensional simulation. Third is to maintain the D- production for 100 s. A simple cooling structure is proposed for the active cooled plasma grid, where a key is the temperature gradient on the plasma grid for uniform D- production. The modified N-NBI ion source will start on JT-60SA in 2015.
Shimizu, Hiroyasu*; Utsumi, Wataru; Kume, Tetsuji*; Kondo, Tadashi*; Shimizu, Katsuya*; Sotani, Tomohiro*; Taniguchi, Takashi*; Nakamura, Kazutaka*
Koatsuryoku No Kagaku To Gijutsu, 11(4), p.334 - 338, 2001/12
no abstracts in English
Satoh, Daiki; Nakashima, Hiroshi; Shibata, Tokushi; Endo, Akira; Tsuda, Shuichi; Tameshige, Yuji*; Maeda, Yoshikazu*; Sasaki, Makoto*; Maekawa, Motokazu*; Shimizu, Yasuhiro*; et al.
no journal, ,
In order to investigate the optimal design of a proton radiotherapy facility, neutron doses behind shielding walls were measured at the proton therapy center in Fukui prefectural hospital. The radiation monitors, DARWIN, WENDI-2, and REM, were used to assess the neutron doses. The doses obtained by DARWIN and WENDI-2 agreed well. It was found that the REM monitor underestimate the doses due to the lack of sensitivity to neutrons whose energy is above several tens of MeV.
Tameshige, Yuji*; Maeda, Yoshikazu*; Sasaki, Makoto*; Maekawa, Motokazu*; Shimizu, Yasuhiro*; Satoh, Daiki; Nakashima, Hiroshi; Endo, Akira; Shibata, Tokushi; Tsuda, Shuichi; et al.
no journal, ,
no abstracts in English
Cs solid state NMR, 2; Cs MAS and 3Q MAS NMROkamoto, Takuya*; Okubo, Takahiro*; Iwadate, Yasuhiko*; Deguchi, Kenzo*; Shimizu, Tadashi*; Oki, Shinobu*; Tachi, Yukio
no journal, ,
The structures of Cs adsorption on montmorillonite were investigated by the nuclear magnetic resonance (NMR) spectroscopy. The NMR spectra of Cs adsorbed montmorillonite samples with different Cs contents were collected by Cs Magic Angle Spinning (MAS) NMR and Cs Triple Quantum (3Q) MAS NMR. The adsorbed Cs structures were evaluated based on the correlations between the structural characteristics and the values of the NMR parameters predicted by the first principal calculations.
Okamoto, Takuya*; Okubo, Takahiro*; Iwadate, Yasuhiko*; Deguchi, Kenzo*; Shimizu, Tadashi*; Oki, Shinobu*; Tachi, Yukio
no journal, ,
The structures of Cs adsorbed on montmorillonite were investigated by Cs Magic Angle Spinning (MAS) NMR spectroscopy. The NMR spectra of Cs adsorbed on montmorillonite samples were measured under different relative humidity levels and were analyzed to evaluate the change in the structure of hydrated Cs sorbed on montmorillonite.
