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JAEA Reports

Structural investigation of borosilicate glasses by using XAFS measurement in soft X-ray region, 4 (Joint research)

Nagai, Takayuki; Okamoto, Yoshihiro; Shibata, Daisuke*; Kojima, Kazuo*; Hasegawa, Takehiko*; Sato, Seiichi*; Fukaya, Akane*; Hatakeyama, Kiyoshi*

JAEA-Research 2024-014, 54 Pages, 2025/02

JAEA-Research-2024-014.pdf:7.02MB

XAFS measurements in the soft X-ray region are suitable for evaluating the chemical state of the surface layer of a measurement sample because the X-ray transmittance is low. In this study, the purpose of the study was to confirm the difference between the coagulated surface layer and the inside of the simulated waste glasses by measuring the K-edge of the glass constituent elements boron, oxygen, sodium, and silicon, and the L$$_{3}$$ edge of the waste component cerium. As a result, the B K-edge XANES spectra showed that the proportion of B-O tetracoordinate sp$$^{3}$$ structures (BO$$_{4}$$) on the surface layer of the coagulated glass samples was higher than that on the cut surface inside the glass samples, which is expected to improve the water resistance of the coagulated surface. On the other hand, the O K-edge XANES spectra suggested that the O abundance in the coagulated surface layer was lower than that in the cut surface inside the glass samples, and that alkali metal elements may be concentrated in the coagulated surface layer. However, no difference was observed in the Na K-edge XANES spectra between the coagulated surface layer and the cut surface, and no difference was observed in the Si K-edge XANES spectra between the solidified surface and the inside of glass samples. In addition, the Ce L$$_{3}$$-edge XANES spectra confirmed that the Ce valence in the surface layer of coagulated glass samples were oxidized compared to the inside of glass samples.

Journal Articles

Self-learning path integral hybrid Monte Carlo with mixed ${it ab initio}$ and machine learning potentials for modeling nuclear quantum effects in water

Thomsen, B.; Nagai, Yuki*; Kobayashi, Keita; Hamada, Ikutaro*; Shiga, Motoyuki

Journal of Chemical Physics, 161(20), p.204109_1 - 204109_18, 2024/11

 Times Cited Count:0

We introduce the self-learning path integral hybrid Monte Carlo with mixed ${it ab initio}$ and machine learning potentials (SL-PIHMC-MIX) method which allows the application of hybrid Monte Carlo for both path integrals and for larger system sizes. The method shows savings of an order of magnitude with respect to the number of ${it ab initio}$ DFT calculations needed to calculate and converge the structure of room temperature water when using SL-PIHMC-MIX over ab initio path integral molecular dynamics (PIMD).

Journal Articles

Self-learning Monte Carlo with equivariant Transformer

Nagai, Yuki; Tomiya, Akio*

Journal of the Physical Society of Japan, 93(11), p.114007_1 - 114007_8, 2024/11

 Times Cited Count:0 Percentile:0.00(Physics, Multidisciplinary)

We proposed a new self-learning Monte Carlo method using Transformer, a key technology in generative AI. By using Transformer's Attention mechanism, which can infer the relevance of distant words in a sentence, we have constructed an effective model that can efficiently capture the long-range correlations that are important in the phase transitions in electronic systems. Furthermore, we reduce the number of parameters by incorporating symmetries that the system must satisfy, such as spin rotation and spatial translation, into the network. We also found a scaling law that the loss decreases as the number of layers is increased.

Journal Articles

Equivariant transformer is all you need

Tomiya, Akio*; Nagai, Yuki

Proceedings of Science (Internet), 453, p.001_1 - 001_7, 2024/11

Machine learning, deep learning, has been accelerating computational physics, which has been used to simulate systems on a lattice. Equivariance is essential to simulate a physical system because it imposes a strong induction bias for the probability distribution described by a machine learning model. However, imposing symmetry on the model sometimes occur a poor acceptance rate in self-learning Monte-Carlo (SLMC). On the other hand, Attention used in Transformers like GPT realizes a large model capacity. We introduce symmetry equivariant attention to SLMC. To evaluate our architecture, we apply it to our proposed new architecture on a spin-fermion model on a two-dimensional lattice. We find that it overcomes poor acceptance rates for linear models and observe the scaling law of the acceptance rate in machine learning.

Journal Articles

Introduction to dismantling and decommissioning chemistry

Sato, Nobuaki*; Kameo, Yutaka; Sato, Soichi; Kumagai, Yuta; Sato, Tomonori; Yamamoto, Masahiro*; Watanabe, Yutaka*; Nagai, Takayuki; Niibori, Yuichi*; Watanabe, Masayuki; et al.

Introduction to Dismantling and Decommissioning Chemistry, 251 Pages, 2024/09

This book focuses on the dismantling and decommissioning of nuclear facilities and reactors that have suffered severe accidents. In Part 1, we introduce basic aspects ranging from fuel chemistry, analytical chemistry, radiation chemistry, corrosion, and decontamination chemistry to waste treatment and disposal. Then, Part 2 covers the chemistry involved in the decommissioning of various nuclear facilities, and discusses what chemical approaches are necessary and possible for the decommissioning of TEPCO's Fukushima Dai-ichi Nuclear Power Plants, how decommissioning should be carried out, and what kind of research and development and also human resource development are required for this.

Journal Articles

Ferroaxial transitions in glaserite-type Na$$_2$$Ba${it M}$(PO$$_4$$)$$_2$$ (${it M}$ = Mg, Mn, Co, and Ni)

Kajita, Yoichi*; Nagai, Takayuki*; Yamagishi, Shigetada*; Kimura, Kenta*; Hagihara, Masato; Kimura, Tsuyoshi*

Chemistry of Materials, 36(15), p.7451 - 7458, 2024/08

 Times Cited Count:1 Percentile:0.00(Chemistry, Physical)

Journal Articles

Ferroelectricity induced by a combination of crystallographic chirality and axial vector

Nagai, Takayuki*; Hagihara, Masato; Yokoi, Rie*; Moriwake, Hiroki*; Kimura, Tsuyoshi*

Journal of the American Chemical Society, 146(33), p.23348 - 23355, 2024/08

 Times Cited Count:0 Percentile:0.00(Chemistry, Multidisciplinary)

Journal Articles

Investigation of chemical state of uranium included in simulated waste glass

Katsuoka, Nanako; Akiyama, Daisuke*; Kirishima, Akira*; Nagai, Takayuki; Okamoto, Yoshihiro; Sato, Nobuaki*

2023-Nendo "Busshitsu, Debaisu Ryoiki Kyodo Kenkyu Kyoten" Kenkyu Seika, Katsudo Hokokusho (Internet), 1 Pages, 2024/07

no abstracts in English

Journal Articles

High-temperature atomic diffusion and specific heat in quasicrystals

Nagai, Yuki; Iwasaki, Yutaka*; Kitahara, Koichi*; Takagiwa, Yoshiki*; Kimura, Kaoru*; Shiga, Motoyuki

Physical Review Letters, 132(19), p.196301_1 - 196301_6, 2024/05

 Times Cited Count:3 Percentile:90.70(Physics, Multidisciplinary)

A quasicrystal is an ordered but non-periodic structure understood as a projection from a higher dimensional periodic structure. An anomalous increase in heat capacity at high temperatures has been discussed for over two decades as a manifestation of a hidden high dimensionality of quasicrystals. A theoretical study of the heat capacity of realistic quasicrystals or their approximants has yet to be conducted because of the huge computational complexity. To bridge this gap between experiment and theory, we show experiments and cutting-edge machine-learning molecular simulations on the same material, an Al-Pd-Ru quasicrystal, and its approximants. We show that at high temperatures, aluminum atoms diffuse with discontinuous-like jumps, and the diffusion paths of the aluminum can be understood in terms of jumps corresponding to hyperatomic fluctuations in six-dimensional space.

JAEA Reports

Annual report on the environmental radiation monitoring around the Tokai Reprocessing Plant FY2022

Kokubun, Yuji; Nakada, Akira; Seya, Natsumi; Koike, Yuko; Nemoto, Masashi; Tobita, Keiji; Yamada, Ryohei*; Uchiyama, Rei; Yamashita, Daichi; Nagai, Shinji; et al.

JAEA-Review 2023-046, 164 Pages, 2024/03

JAEA-Review-2023-046.pdf:4.2MB

The Nuclear Fuel Cycle Engineering Laboratories conducts environmental radiation monitoring around the reprocessing plant in accordance with the "Safety Regulations for Reprocessing Plant of JAEA, Part IV: Environmental Monitoring". This report summarizes the results of environmental radiation monitoring conducted during the period from April 2022 to March 2023 and the results of dose calculations for the surrounding public due to the release of radioactive materials into the atmosphere and ocean. In the results of the above environmental radiation monitoring, many items were affected by radioactive materials emitted from the accident at the Fukushima Daiichi Nuclear Power Plant of Tokyo Electric Power Company, Incorporated (changed to Tokyo Electric Power Company Holdings, Inc. on April 1, 2016), which occurred in March 2011. Also included as appendices are an overview of the environmental monitoring plan, an overview of measurement methods, measurement results and their changes over time, meteorological statistics results, radioactive waste release status, and an evaluation of the data which deviated of the normal range.

Journal Articles

Experimental visualization of water/ice phase distribution at cold start for practical-sized polymer electrolyte fuel cells

Higuchi, Yuki*; Yoshimune, Wataru*; Kato, Satoru*; Hibi, Shogo*; Setoyama, Daigo*; Isegawa, Kazuhisa*; Matsumoto, Yoshihiro*; Hayashida, Hirotoshi*; Nozaki, Hiroshi*; Harada, Masashi*; et al.

Communications Engineering (Internet), 3, p.33_1 - 33_7, 2024/02

Journal Articles

Synchrotron analysis of coagulated surface of simulated waste glasses

Nagai, Takayuki; Katsuoka, Nanako; Okamoto, Yoshihiro; Baba, Yuji*; Akiyama, Daisuke*

Photon Factory Activity Report 2023 (Internet), 3 Pages, 2024/00

no abstracts in English

JAEA Reports

Structural investigation of simulated waste glass surface drained in operation confirmation test of 3rd TVF glass melter

Nagai, Takayuki; Hasegawa, Takehiko*

JAEA-Research 2023-008, 41 Pages, 2023/12

JAEA-Research-2023-008.pdf:7.52MB

To reduce the risks posed by stored the high-level radioactive liquid waste (HAW), Tokai Vitrification Facility (TVF) is working to produce the HAW into vitrified bodies. With the aim of steady vitrification of HAW in TVF, the vitrification technology section has manufactured a new 3rd melter with an improved bottom structure and is working to verify the performance of this melter. In this study, solidified glass samples were taken from simulated vitrified bodies produced by flowing molten glass during the bottom drain-out test in the operation confirmation of the TVF 3rd melter. And the properties of the surface layer and fracture surface of the vitrified bodies were evaluated by using Raman spectroscopy, synchrotron radiation XAFS measurement, and laser ablation inductively coupled plasma atomic emission spectroscopy (LA ICP-AES) analysis. As a result of measuring the surface layer and fracture surface of the solidified samples produced on an actual scale, a slight difference was confirmed between the properties of the surface layer and those of the fracture surface. Since the chemical composition of these simulated vitrified bodies does not contain platinum group elements, it is expected that the glass structure of solidified glass samples is different from that of the actual vitrified body. However, this sample measuring was a valuable opportunity to evaluate samples produced by using the direct energized joule heating method. The properties of cullet used the operation confirmation of the TVF 3rd melter and the cullet of another production lot were measured and analyzed in the same manner under the measuring conditions of solidified glass samples. As a result, it was confirmed that cullet with different producing histories have different glass structures even with the same chemical composition, and that differences in glass structures remain in the glass samples after melting these cullet.

Journal Articles

Software introduction "PIMD"

Shiga, Motoyuki; Thomsen, B.; Nagai, Yuki

Ansanburu, 25(4), p.303 - 310, 2023/10

The parallel molecular simulation software "PIMD" will be presented. The use of PIMD will be explained through specific examples such as water structure by ab initio path integral molecular dynamics, quantum diffusion of hydrogen in metal by ring polymer molecular dynamics, machine learning potential generation and phonon properties of superconductors, and polyalcohol dehydration reaction by metadynamics.

JAEA Reports

Structural investigation of borosilicate glasses by using XAFS measurement in soft X-ray region, 3 (Joint research)

Nagai, Takayuki; Okamoto, Yoshihiro; Yamagishi, Hirona*; Shibata, Daisuke*; Kojima, Kazuo*; Hasegawa, Takehiko*; Sato, Seiichi*; Fukaya, Akane*; Hatakeyama, Kiyoshi*

JAEA-Research 2023-004, 45 Pages, 2023/09

JAEA-Research-2023-004.pdf:6.07MB

The local structure of glass-forming elements and waste elements in borosilicate glasses varies with its chemical composition. In this study, simulated waste glass samples were prepared and the chemical state regarding boron (B), silicon (Si) and waste elements of iron (Fe), cesium (Cs) were estimated by using XAFS measurement in soft X-ray region. To understand the chemical stability of simulated waste glasses, XANES spectra of B K-edge, Fe L$$_{3}$$, L$$_{2}$$-edge, and Cs M$$_{5}$$, M$$_{4}$$-edge were measured on the glass surface exposed to the leachate. As a result, it was found that the glass surface exposed to the leachate was changed and it was difficult to obtain a clear XANES spectrum. From the B K-edge XANES spectra on glass surfaces exposed to the leachate, an increase in three-coordination of B-O (BO$$_{3}$$) and a decrease in four-coordination of B-O (BO$$_{4}$$) were observed compared to the glass surfaces before immersion. The XANES spectra of Fe L$$_{3}$$, L$$_{2}$$-edge, and Cs M$$_{5}$$, M$$_{4}$$-edge show that as the exposure time in the leachate increases, the Cs present on the glass surface dissolves into the leachate. The XANES spectra of Si K-edge were measured on simulated waste glass surfaces before immersion, and it was confirmed that the change in XANES spectra given by Na$$_{2}$$O concentration had a larger effect than the waste component concentration.

Journal Articles

Investigation of chemical state of uranium included in simulated waste glass

Nagai, Takayuki; Akiyama, Daisuke*; Kirishima, Akira*; Katsuoka, Nanako; Okamoto, Yoshihiro; Sato, Nobuaki*

2022-Nendo "Busshitsu, Debaisu Ryoiki Kyodo Kenkyu Kyoten" Kenkyu Seika, Katsudo Hokokusho (Internet), 1 Pages, 2023/09

no abstracts in English

Journal Articles

Reaction of Np, Am, and Cm ions with CO$$_{2}$$ and O$$_{2}$$ in a reaction cell in triple quadrupole inductively coupled plasma mass spectrometry

Kazama, Hiroyuki; Konashi, Kenji*; Suzuki, Tatsuya*; Koyama, Shinichi; Maeda, Koji; Sekio, Yoshihiro; Onishi, Takashi; Abe, Chikage*; Shikamori, Yasuyuki*; Nagai, Yasuyoshi*

Journal of Analytical Atomic Spectrometry, 38(8), p.1676 - 1681, 2023/07

 Times Cited Count:3 Percentile:65.00(Chemistry, Analytical)

JAEA Reports

Decommissioning state of Plutonium Fuel Fabrication Facility; Dismantling the glove box W-9 and equipment interior, and a part of tunnel F1

Nagai, Yuya; Shuji, Yoshiyuki; Kawasaki, Takeshi; Aita, Takahiro; Kimura, Yasuhisa; Nemoto, Yasunori*; Onuma, Takeshi*; Tomiyama, Noboru*; Hirano, Koji*; Usui, Yasuhiro*; et al.

JAEA-Technology 2022-039, 117 Pages, 2023/06

JAEA-Technology-2022-039.pdf:11.96MB

Japan Atomic Energy Agency (JAEA) manages wide range of nuclear facilities. Many of these facilities are required to be performed adjustment with the aging and complement with the new regulatory standards and the earthquake resistant, since the Great East Japan Earthquake and the Fukushima Daiichi Nuclear Power Station accident. It is therefore desirable to promote decommissioning of facilities that have reached the end of their productive life in order to reduce risk and maintenance costs. However, the progress of facility decommissioning require large amount of money and radioactive waste storage space. In order to address these issues, JAEA has formulated a "The Medium/Long-Term Management Plan of JAEA Facilities" with three pillars: (1) consolidation and prioritization of facilities, (2) assurance of facility safety, and (3) back-end countermeasures. In this plan, Plutonium Fuel Fabrication Facility has been selected as primary decommissioned facility, and dismantling of equipment in the facilities have been underway. In this report, size reduction activities of the glove box W-9 and a part of tunnel F-1, which was connected to W-9, are presented, and the obtained findings are highlighted. The glovebox W-9 had oxidation & reduction furnace, and pellet crushing machine as equipment interior. The duration of activity took six years from February 2014 to February 2020, including suspended period of 4 years due to the enhanced authorization approval process.

Journal Articles

Neutron resonance absorption imaging of simulated high-level radioactive waste in borosilicate glass

Oba, Yojiro; Motokawa, Ryuhei; Kaneko, Koji; Nagai, Takayuki; Tsuchikawa, Yusuke; Shinohara, Takenao; Parker, J. D.*; Okamoto, Yoshihiro

Scientific Reports (Internet), 13, p.10071_1 - 10071_8, 2023/06

 Times Cited Count:2 Percentile:59.55(Multidisciplinary Sciences)

Journal Articles

Sparse modeling approach for quasiclassical theory of superconductivity

Nagai, Yuki; Shinaoka, Hiroshi*

Journal of the Physical Society of Japan, 92(3), p.034703_1 - 034703_8, 2023/03

 Times Cited Count:1 Percentile:30.70(Physics, Multidisciplinary)

no abstracts in English

882 (Records 1-20 displayed on this page)