Brightening triplet excitons enable high-performance white-light emission in organic small molecules via integrating n-- transitions

Yang, Q.*; Yang, X.*; Wang, Y.*; Fei, Y.*; Li, F.*; Zheng, H.*; Li, K.*; Han, Y.*; Hattori, Takanori; Zhu, P.*; et al.

Nature Communications (Internet), 15, p.7778_1 - 7778_9, 2024/09

https://doi.org/10.1038/s41467-024-52196-7

Luminescent materials that simultaneously embody bright singlet and triplet excitons hold great potential in optoelectronics, signage, and information encryption. However, achieving high-performance white-light emission is severely hampered by their inherent unbalanced contribution of fluorescence and phosphorescence. Herein, we address this challenge by pressure treatment engineering via hydrogen bonding cooperativity effect to realize the mixture of n-- transitions, where the triplet state emission was boosted from 7% to 40% in isophthalic acid (IPA). A superior white-light emission based on hybrid fluorescence and phosphorescence was harvested in pressure-treated IPA, and the photoluminescence quantum yield was increased to 75% from the initial 19% (blue-light emission). In-situ high-pressure IR spectra, X ray diffraction, and neutron diffraction reveal continuous strengthening of the hydrogen bonds with the increase of pressure. Furthermore, this enhanced hydrogen bond is retained down to the ambient conditions after pressure treatment, awarding the targeted IPA efficient intersystem crossing for balanced singlet/triplet excitons population and resulting in efficient white-light emission. This work not only proposes a route for brightening triplet states in organic small molecule, but also regulates the ratio of singlet and triplet excitons to construct high-performance white-light emission.

Electrochemical behavior of neptunium in NaCl-2CsCl melt

Hayashi, Hirokazu; Minato, Kazuo*

Electrochemistry (Internet), 92(4), p.043020_1 - 043020_5, 2024/04

https://doi.org/10.5796/electrochemistry.23-69159

The electrochemical behavior of neptunium in NaCl-2CsCl melt at 823-923 K was investigated by cyclic voltammetry, differential pulse voltammetry, and open-circuit chronopotentiometry after polarization. The results show that Np ions are reduced to Np metal by a two-step mechanism via Np ions in NaCl-2CsCl melt. The diffusion coefficients of Np and Np ions were determined from cyclic voltammograms. The apparent standard potentials of Np/Np and Np/Np redox couples have been determined to be E(Np/Np) = -3.353 + 7.6710T, and E(Np/Np) = -1.175 + 4.9910 T vs. Cl/Cl (V), respectively. The activity coefficients of Np and Np ions were also determined using the reported data on the Gibbs free energy of formation for NpCl and NpCl in supercooled liquid state.

Impact of using JENDL-5 on neutronics analysis of transmutation systems

Sugawara, Takanori; Kunieda, Satoshi

Proceedings of International Conference on Mathematics and Computational Methods Applied to Nuclear Science and Engineering (M&C 2023) (Internet), 7 Pages, 2023/08

This study investigates the impact of the change from JENDL-4 to JENDL-5 on neutronics analysis of transmutation systems. As the transmutation systems, the following two systems are targeted: JAEA-ADS, a lead-bismuth cooled accelerator-driven system, and MARDS, a molten salt chloride accelerator-driven system. For the JAEA-ADS, the k-eff value increased 189 pcm from JENDL-4 to JENDL-5. It was found that the revisions of various nuclides affected to this difference. For example, the revision of N indicated an increase of 200 pcm from the JENDL-4 result. For the MARDS, it was found that the major revision of Cl and Cl cross sections was the main cause of the k-eff differences. This study confirmed that the difference in the nuclear data libraries still indicated differences in calculation results for the transmutation systems.

Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution; Free-energy calculations by a combination of molecular-orbital theories and different solvent models

Kido, Kentaro; Kaneko, Masashi

Journal of Computational Chemistry, 44(4), p.546 - 558, 2023/02

AA2022-0469.pdf:1.33MB

https://doi.org/10.1002/jcc.27021

Improvement of JASMINE code for ex-vessel molten core coolability in BWR

Matsumoto, Toshinori; Kawabe, Ryuhei*; Iwasawa, Yuzuru; Sugiyama, Tomoyuki; Maruyama, Yu

Annals of Nuclear Energy, 178, p.109348_1 - 109348_13, 2022/12

https://doi.org/10.1016/j.anucene.2022.109348

The Japan Atomic Energy Agency extended the applicability of their fuel-coolant interaction analysis code JASMINE to simulate the relevant phenomena of molten core in a severe accident. In order to evaluate the total coolability, it is necessary to know the mass fraction of particle, agglomerated and cake debris and the final geometry at the cavity bottom. An agglomeration model that considers the fusion of hot particles on the cavity floor was implemented in the JASMINE code. Another improvement is introduction of the melt spreading model based on the shallow water equation with consideration of crust formation at the melt surface. For optimization of adjusting parameters, we referred data from the agglomeration experiment DEFOR-A and the under-water spreading experiment PULiMS conducted by KTH in Sweden. The JASMINE analyses reproduced the most of the experimental results well with the common parameter set, suggesting that the primary phenomena are appropriately modelled.

Analysis on cooling behavior for simulated molten core material impinging to a horizontal plate in a sodium pool

Matsushita, Hatsuki*; Kobayashi, Ren*; Sakai, Takaaki*; Kato, Shinya; Matsuba, Kenichi; Kamiyama, Kenji

Proceedings of 13th International Topical Meeting on Nuclear Reactor Thermal-Hydraulics, Operation and Safety (NUTHOS-13) (Internet), 9 Pages, 2022/09

During core disruptive accidents in sodium-cooled fast reactors, the molten core material flows through flow channels, such as the control rod guide tubes, into the core inlet plenum under the core region. The molten core material can be cooled and solidified while impinging on a horizontal plate of the inlet plenum in a sodium coolant. However, the solidification and cooling behaviors of molten core materials impinged on a horizontal structure have not been sufficiently studied thus far. Notably, this is an important phenomenon that needs to be elucidated from the perspective of improving the safety of sodium-cooled fast reactors. Accordingly, a series of experiments on discharging a simulated molten core material (alumina: AlO) into a sodium coolant on a horizontal structure was conducted at the experimental facility of the National Nuclear Center of the Republic of Kazakhstan. In this study, analyses on the sodium experiments using SIMMER-III as the fast reactor safety evaluation code were performed. The analysis methods were validated by comparing the results and experiment data. In addition, the cooling and solidification behaviors during jet impingement were evaluated. The results indicated that the molten core material exhibited fragmentation owing to the impingement on the horizontal plate and was, therefore, scattered toward the periphery. Furthermore, the simulated molten core material was evaluated to be cooled by sodium and subsequently solidified.

Phase-field mobility for crystal growth rates in undercooled silicates, SiO and GeO liquids

Kawaguchi, Munemichi; Uno, Masayoshi*

Journal of Crystal Growth, 585, p.126590_1 - 126590_7, 2022/05

https://doi.org/10.1016/j.jcrysgro.2022.126590

Phase-field mobility, , and crystal growth rates in crystallization of 11 oxides or mixed oxides in undercooled silicates, SiO and GeO liquids were calculated with a simple phase-field model (PFM), and material dependence of the was discussed. Ratios between experimental crystal growth rates and the PFM simulation with were confirmed to be proportional to a power of on the solid/liquid interface process during the crystal growth in a log-log plot. We determined that parameters, and , of the were to mJs and to , which were unique for the materials. It was confirmed that our PFM simulation with the determined reproduced quantitively the experimental crystal growth rates. The has a proportional relationship with the diffusion coefficient of a cation molar mass average per unit an oxygen molar mass at in a log-log graph. The depends on the sum of the cation molar mass per the oxygen molar mass, , in a compound. In , the decreases with the cation molar mass increasing. The assumed cause is that the B represents the degree of the temperature dependence of the . Since the cation molar mass is proportional to an inertial resistance of the cation transfer, the decreases with inverse of the cation molar mass. In crystallization of the silicates of heavy cation in , the saturates at approximately 0.67, which leads to .

Development of tailor-made adsorbents for uranium recovery from seawater on the basis of uranyl coordination chemistry (Contract research); FY2020 Nuclear Energy Science & Technology and Human Resource Development Project

Collaborative Laboratories for Advanced Decommissioning Science; Tokyo Institute of Technology*

JAEA-Review 2021-041, 42 Pages, 2022/01

JAEA-Review-2021-041.pdf:2.03MB

The Collaborative Laboratories for Advanced Decommissioning Science (CLADS), Japan Atomic Energy Agency (JAEA), had been conducting the Nuclear Energy Science & Technology and Human Resource Development Project (hereafter referred to "the Project") in FY2020. The Project aims to contribute to solving problems in the nuclear energy field represented by the decommissioning of the Fukushima Daiichi Nuclear Power Station, Tokyo Electric Power Company Holdings, Inc. (TEPCO). For this purpose, intelligence was collected from all over the world, and basic research and human resource development were promoted by closely integrating/collaborating knowledge and experiences in various fields beyond the barrier of conventional organizations and research fields. The sponsor of the Project was moved from the Ministry of Education, Culture, Sports, Science and Technology to JAEA since the newly adopted proposals in FY2018. On this occasion, JAEA constructed a new research system where JAEA-academia collaboration is reinforced and medium-to-long term research/development and human resource development contributing to the decommissioning are stably and consecutively implemented. Among the adopted proposals in FY2019, this report summarizes the research results of the "Development of tailor-made adsorbents for uranium recovery from seawater on the basis of uranyl coordination chemistry" conducted in FY2020. On the basis of deep understanding on uranyl coordination chemistry, we design molecular structures of pentadentate ligands as functional moieties for uranium adsorption from seawater and study coordination chemistry of uranyl ion with those ligands in order to resolve current problems in uranium recovery technology from seawater and to develop novel selective and efficient adsorbents for this purpose.

Revisit the isospin violating decays of (3872)

Meng, L.*; Wang, G.-J.*; Wang, B.*; Zhu, S.-L.*

Physical Review D, 104(9), p.094003_1 - 094003_8, 2021/11

https://doi.org/10.1103/PhysRevD.104.094003

The isospin violating decays of are revisited in a coupled-channel effective field theory. In a cutoff-independent formalism, we relate the coupling constants of with the two channels to the molecular wave function. The isospin violating decays of are obtained by two equivalent approaches, which amend some deficiencies about this issue in literature. In the quantum field theory approach, the isospin violating decays arise from the coupling constants of to two di-meson channels. In the quantum mechanics approach, the isospin violating is attributed to wave functions at the origin. We bridge the isospin violating decays of to its inner structure. Our results show that the proportion of the neutral channel in is over 80%. As a by-product, we find that the strong decay width and radiative decay width are about 30 keV and 10 keV, respectively, for the binding energy from -300 keV to -50 keV.

Dynamics of water in a catalyst layer of a fuel cell by quasielastic neutron scattering

Ito, Kanae; Yamada, Takeshi*; Shinohara, Akihiro*; Takata, Shinichi; Kawakita, Yukinobu

Journal of Physical Chemistry C, 125(39), p.21645 - 21652, 2021/10

https://doi.org/10.1021/acs.jpcc.1c06014