New approach to understanding the experimental Cs NMR chemical shift of clay minerals via machine learning and DFT-GIPAW calculations

Okubo, 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

https://doi.org/10.1021/acs.jpca.2c08880

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.

Diffusion of tritiated water, Cs, and I in compacted Ca-montmorillonite; Experimental and modeling approaches

Fukatsu, Yuta; Yotsuji, Kenji*; Okubo, Takahiro*; Tachi, Yukio

Applied Clay Science, 211, p.106176_1 - 106176_10, 2021/09

https://doi.org/10.1016/j.clay.2021.106176

In situ X-ray observations of pure-copper layer formation with blue direct diode lasers

Sato, Yuji*; Tsukamoto, Masahiro*; Shobu, Takahisa; Funada, Yoshinori*; Yamashita, Yorihiro*; Hara, Takahiro*; Sengoku, Masanori*; Sakon, Yu*; Okubo, Tomomasa*; Yoshida, Minoru*; et al.

Applied Surface Science, 480, p.861 - 867, 2019/06

https://doi.org/10.1016/j.apsusc.2019.03.057

Diffusion model considering multiple pore structures in compacted bentonite

Yotsuji, Kenji; Tachi, Yukio; Okubo, Takahiro*

CMS Workshop Lectures, Vol.21, p.251 - 257, 2016/06

https://www.clays.org/other-cms-publications-wrksh21/

We have developed integrated sorption and diffusion model (ISD model) for assessment of diffusion parameters consistent with sorption processes in compacted bentonite. The ISD model gives consistent consideration to porewater chemistry, sorption and diffusion processes in compacted bentonite. The diffusion component based on the electric double layer theory and the homogeneous pore model in the ISD model accounts consistently for cation De overestimation and anion exclusion in narrow pores. The current ISD model can quantitatively account for diffusion of monovalent cations and anions, however, the model predictions disagree with diffusion data for multivalent cation and complex species. To improve the applicability of the model, it is necessary to consider the atomic level interactions between solute, solvent or clay mineral, and try that we apply the current ISD model to heterogeneous pore structure. In this study we try the application of the current ISD model to multiple pore structure. As results of numerical analysis of these models, the salinity dependence of effective diffusivity for the multi-pore model is comparatively smaller than that for the homogeneous pore model and the current diffusion model is improved.

Light ion microbeam analysis / processing system and its improvement

Koka, Masashi; Ishii, Yasuyuki; Yamada, Naoto; Okubo, Takeru; Kada, Wataru*; Kitamura, Akane; Iwata, Yoshihiro*; Kamiya, Tomihiro; Sato, Takahiro

JAEA-Technology 2016-006, 41 Pages, 2016/03

JAEA-Technology-2016-006.pdf:14.03MB

A MeV-class light ion microbeam system has been developed for micro-analysis and micro-fabrication with high spatial resolution at 3-MV single-ended accelerator in Takasaki Ion Accelerators for Advanced Radiation Application of Takasaki Advanced Radiation Research Institute, Sector of Nuclear Science Research, Japan Atomic Energy Agency. This report describes the technical improvements for the main apparatus (the accelerator, beam-transport lines, and microbeam system), and auxiliary equipments/ parts for ion beam applications such as Particle Induced X-ray/Gamma-ray Emission (PIXE/PIGE) analysis, 3-D element distribution analysis using PIXE-Computed Tomography(CT), Ion Beam-Induced Luminescence (IBIL) analysis, and Proton Beam Writing with the microbeam scanning, with functional outline of these apparatus and equipments/parts.

Radiation response of silicon carbide metal-oxide-semiconductor transistors in high dose region

Oshima, Takeshi; Yokoseki, Takashi; Murata, Koichi; Matsuda, Takuma; Mitomo, Satoshi; Abe, Hiroshi; Makino, Takahiro; Onoda, Shinobu; Hijikata, Yasuto*; Tanaka, Yuki*; et al.

Japanese Journal of Applied Physics, 55(1S), p.01AD01_1 - 01AD01_4, 2016/01

https://doi.org/10.7567/JJAP.55.01AD01

A Development of super radiation-hardened power electronics using silicon carbide semiconductors; Toward MGy-class radiation resistivity

Hijikata, Yasuto*; Mitomo, Satoshi*; Matsuda, Takuma*; Murata, Koichi*; Yokoseki, Takashi*; Makino, Takahiro; Takeyama, Akinori; Onoda, Shinobu; Okubo, Shuichi*; Tanaka, Yuki*; et al.

Proceedings of 11th International Workshop on Radiation Effects on Semiconductor Devices for Space Applications (RASEDA-11) (Internet), p.130 - 133, 2015/11

Current status of electrostatic accelerators at TIARA

Usui, Aya; Uno, Sadanori; Chiba, Atsuya; Yamada, Keisuke; Yokoyama, Akihito; Kitano, Toshihiko*; Takayama, Terumitsu*; Orimo, Takao*; Kanai, Shinji*; Aoki, Yuki*; et al.

Dai-27-Kai Tandemu Kasokuki Oyobi Sono Shuhen Gijutsu No Kenkyukai Hokokushu, p.118 - 121, 2015/03

no abstracts in English

Operation of electrostatic accelerators

Uno, Sadanori; Chiba, Atsuya; Yamada, Keisuke; Yokoyama, Akihito; Usui, Aya; Saito, Yuichi; Ishii, Yasuyuki; Sato, Takahiro; Okubo, Takeru; Nara, Takayuki; et al.

JAEA-Review 2013-059, JAEA Takasaki Annual Report 2012, P. 179, 2014/03

https://jopss.jaea.go.jp/pdfdata/JAEA-Review-2013-059.pdf

Three electrostatic accelerators at TIARA were operated on schedule in fiscal year 2012 except changing its schedule by cancellations of users. The yearly operation time of the 3 MV tandem accelerator, the 400 kV ion implanter and the 3MV single-ended accelerator were in the same levels as the ordinary one, whose operation time totaled to 2,073, 1,847 and 2,389 hours, respectively. The tandem accelerator had no trouble, whereas the ion implanter and the single-ended accelerator stopped by any troubles for one day and four days, respectively. The molecular ion beam of helium hydride was generated by the ion implanter, because the users required irradiation of several cluster ions in order to study the effect of irradiation. As a result, its intensity of beam was 50 nA at 200 kV. The ion beam of tungsten (W) at 15 MeV was accelerated by the tandem accelerator, whose intensity was 20 nA at charge state of 4+, because of the request from a researcher in the field of nuclear fusion.

Micromachining of commodity plastics by proton beam writing and fabrication of spatial resolution test-chart for neutron radiography

Sakai, Takuro; Yasuda, Ryo; Iikura, Hiroshi; Nojima, Takehiro; Matsubayashi, Masahito; Kada, Wataru; Koka, Masashi; Sato, Takahiro; Okubo, Takeru; Ishii, Yasuyuki; et al.

Nuclear Instruments and Methods in Physics Research B, 306, p.299 - 301, 2013/07

https://doi.org/10.1016/j.nimb.2012.10.030