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Ito, Takashi; Higemoto, Wataru; Shimomura, Koichiro*
Physical Review B, 108(22), p.224301_1 - 224301_11, 2023/12
Times Cited Count：0 Percentile：0(Materials Science, Multidisciplinary)
inferred from muon studyKadono, Ryosuke*; Hiraishi, Masatoshi*; Okabe, Hirotaka*; Koda, Akihiro*; Ito, Takashi
Journal of Physics; Condensed Matter, 35(28), p.285503_1 - 285503_13, 2023/07
Times Cited Count：0 Percentile：0(Physics, Condensed Matter)
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.
Sasaki, Yuji; Nakase, Masahiko*; Kaneko, Masashi; Kobayashi, Toru; Takeshita, Kenji*; Matsumiya, Masahiko*
Analytical Sciences, 5 Pages, 2023/00
Times Cited Count：0 Percentile：0(Chemistry, Analytical)We conducted three field researches on Ru-extraction, XANES, and DFT-calculation. The order of the distribution ratio, D(Ru), from acid, HCl 
HSO
HNO
HClO, by MIDOA is studied by XANES spectra, which indicates the valency change of Ru in HCl media and supports the ion pairing extraction of anionic Ru ion and cationic MIDOA. The same extractant trend, NTAamide MIDOA IDOA, due to D values as the energy gap of HOMO and LUMO could be found by DFT calculation, which suggests that the reaction heat has a positive correlation with extractability for extractant.
metallized by hydrogen irradiationIto, Takashi
Meson, (56), p.21 - 26, 2022/09
no abstracts in English
Tang, J.*; Seo, O.*; Rivera Rocabado, D. S.*; Koitaya, Takanori*; Yamamoto, Susumu*; Namba, Yusuke*; Song, C.*; Kim, J.*; Yoshigoe, Akitaka; Koyama, Michihisa*; et al.
Applied Surface Science, 587, p.152797_1 - 152797_8, 2022/06
Times Cited Count：7 Percentile：77.62(Chemistry, Physical)The hydrogen absorption and diffusion mechanisms on cube-shaped Pd nanoparticles (NPs) which are important hydrogen-storage materials were studied using X-ray photoelectron spectroscopy and DFT calculations. In the surface region, hydrogen absorption showed almost similar behavior regardless of the NPs size. It was found that the octahedral sites are more favorable than the tetrahedral sites for hydrogen occupation. We also clarified that the hydrogen atoms absorbing on the smaller-sized Pd NPs diffuse to the subsurface more actively because of the weakened Pd-H bond by the surface disordering, which plays an important role in hydrogen adsorption at a low H
pressure.
Miradji, F.; Suzuki, Chikashi; Nakajima, Kunihisa; Osaka, Masahiko
Journal of Physics and Chemistry of Solids, 136, p.109168_1 - 109168_9, 2020/01
Times Cited Count：2 Percentile：12.9(Chemistry, Multidisciplinary)Adachi, Masaaki*; Ishizuki, Shigeru*; Ogasawara, Shinobu*; Kume, Etsuo; Yatake, Yoichi*; Nemoto, Toshiyuki*; Kawasaki, Nobuo*; Kawai, Wataru*
JAERI-Data/Code 2000-043, 220 Pages, 2001/02
JAERI-Data-Code-2000-043.pdf:7.39MB
no abstracts in English
Bastug, T.; Hirata, Masaru; Varga, S.*; Fricke, B.*; Erkoc, S.*; Mukoyama, Takeshi*
Advances in Quantum Chemistry, Volume 37, p.353 - 364, 2001/00
no abstracts in English
Hirata, Masaru; Bastug, T.; Tachimori, Shoichi
Nihon Genshiryoku Gakkai-Shi, 42(10), p.1104 - 1108, 2000/10
Times Cited Count：1 Percentile：12.1(Nuclear Science & Technology)no abstracts in English
Yaita, Tsuyoshi
no journal, ,
Miyazaki, Yasunori; Watanabe, So; Sano, Yuichi; Kofuji, Hirohide; Takeuchi, Masayuki; Ishigami, Ryoya*; Koka, Masashi*; Sato, Takahiro*
no journal, ,
no abstracts in English
Miradji, F.; Suzuki, Chikashi; Nakajima, Kunihisa; Osaka, Masahiko
no journal, ,
Miradji, F.; Suzuki, Chikashi; Nakajima, Kunihisa; Osaka, Masahiko
no journal, ,
Miradji, F.; Suzuki, Eriko; Nishioka, Shunichiro; Suzuki, Chikashi; Nakajima, Kunihisa; Oishi, Yuji*; Muta, Hiroaki*; Kurosaki, Ken*; Do, Thi Mai Dung*; Osaka, Masahiko
no journal, ,
Kinoshita, Ryoma; Sasaki, Yuji; Kaneko, Masashi; Matsumiya, Masahiko*; Shinoku, Kota*; Shiroishi, Hidenobu*
no journal, ,
Many metal ions are stable in hydrochloric acid solutions as anionic species; diamidic-extractants containing tertiary amino nitrogen atom, such as NTAamide (hexaalkyl-nitrilotriacetamide), are normally protonated in acidic solutions and become cationic extractants. In this study, the ion-pair extraction reactions of metal chloride anions with cationic NTAamide(C6) extractant were investigated. In addition, we attempted to predict the distribution ratio by combining the stability constants of metal chloride complexes and DFT calculations, and compared the results with experimental values.
