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.

Simulation-based dynamic probabilistic risk assessment of an internal flooding-initiated accident in nuclear power plant using THALES2 and RAPID

Kubo, Kotaro; Zheng, X.; Tanaka, Yoichi; Tamaki, Hitoshi; Sugiyama, Tomoyuki; Jang, S.*; Takata, Takashi*; Yamaguchi, Akira*

Proceedings of the Institution of Mechanical Engineers, Part O; Journal of Risk and Reliability, 237(5), p.947 - 957, 2023/10

https://doi.org/10.1177/1748006X221091604

Probabilistic risk assessment (PRA) is a method used to assess the risks associated with large and complex systems. However, the timing at which nuclear power plant structures, systems, and components are damaged is difficult to estimate if the risk of an external event is evaluated using conventional PRA based on event trees and fault trees. A methodology coupling thermal-hydraulic analysis with external event simulations using Risk Assessment with Plant Interactive Dynamics (RAPID) is therefore proposed to overcome this limitation. A flood propagation model based on Bernoulli's theorem was applied to represent internal flooding in the turbine building of the pressurized water reactor. Uncertainties were also taken into account, including the flow rate of the floodwater source and the failure criteria for the mitigation systems. The simulated recovery actions included the operator isolating the floodwater source and using a drainage pump; these actions were modeled using several simplifications. Overall, the results indicate that combining isolation and drainage can reduce the conditional core damage probability upon the occurrence of flooding by approximately 90%.

Uncertainty analysis of dynamic PRA using nested Monte Carlo simulations and multi-fidelity models

Zheng, X.; Tamaki, Hitoshi; Takahara, Shogo; Sugiyama, Tomoyuki; Maruyama, Yu

Proceedings of Probabilistic Safety Assessment and Management (PSAM16) (Internet), 10 Pages, 2022/09

https://www.iapsam.org/PSAM16/

Status of the uncertainty quantification for severe accident sequences of different NPP-designs in the frame of the H-2020 project MUSA

Brumm, S.*; Gabrielli, F.*; Sanchez-Espinoza, V.*; Groudev, P.*; Ou, P.*; Zhang, W.*; Malkhasyan, A.*; Bocanegra, R.*; Herranz, L. E.*; Berda, M.*; et al.

Proceedings of 10th European Review Meeting on Severe Accident Research (ERMSAR 2022) (Internet), 13 Pages, 2022/05

Phase transition and chemical reactivity of 1H-tetrazole under high pressure up to 100 GPa

Gao, D.*; Tang, X.*; Wang, X.*; Yang, X.*; Zhang, P.*; Che, G.*; Han, J.*; Hattori, Takanori; Wang, Y.*; Dong, X.*; et al.

Physical Chemistry Chemical Physics, 23(35), p.19503 - 19510, 2021/09

https://doi.org/10.1039/D1CP02913D

Pressure-induced phase transition and polymerization of nitrogen-rich molecules are widely focused due to its extreme importance for the development of green high energy density materials. Here, we present a study of the phase transition and chemical reaction of 1H-tetrazole up to 100 GPa by using Raman, IR, X-ray diffraction, neutron diffraction techniques and theoretical calculation. A phase transition above 2.6 GPa was identified and the high-pressure structure was determined with one molecule in a unit cell. The 1H-tetrazole polymerizes reversibly below 100 GPa, probably through a carbon-nitrogen bonding instead of nitrogen-nitrogen bonding. Our studies updated the structure model of the high pressure phase of 1H-tetrazole, and presented the possible intermolecular bonding route for the first time, which gives new insights to understand the phase transition and chemical reaction of nitrogen-rich compounds, and benefit for designing new high energy density materials.

Coordination number regulation of molybdenum single-atom nanozyme peroxidase-like specificity

Wang, Y.*; Jia, G.*; Cui, X.*; Zhao, X.*; Zhang, Q.*; Gu, L.*; Zheng, L.*; Li, L. H.*; Wu, Q.*; Singh, D. J.*; et al.

Chem, 7(2), p.436 - 449, 2021/02

https://doi.org/10.1016/j.chempr.2020.10.023

Enhancement of the treatment of system interactions in a dynamic PRA tool

Tanaka, Yoichi; Tamaki, Hitoshi; Zheng, X.; Sugiyama, Tomoyuki

Proceedings of 30th European Safety and Reliability Conference and 15th Probabilistic Safety Assessment and Management Conference (ESREL 2020 and PSAM-15) (Internet), p.2195 - 2201, 2020/11

https://www.rpsonline.com.sg/proceedings/esrel2020/html/3854.xml

Dynamic PRA of flooding-initiated accident scenarios using THALES2-RAPID

Kubo, Kotaro; Zheng, X.; Tanaka, Yoichi; Tamaki, Hitoshi; Sugiyama, Tomoyuki; Jang, S.*; Takata, Takashi*; Yamaguchi, Akira*

Proceedings of 30th European Safety and Reliability Conference and 15th Probabilistic Safety Assessment and Management Conference (ESREL 2020 and PSAM-15) (Internet), p.2279 - 2286, 2020/11

https://www.rpsonline.com.sg/proceedings/esrel2020/pdf/4717.pdf

Probabilistic risk assessment (PRA) is one of the methods used to assess the risks associated with large and complex systems. When the risk of an external event is evaluated using conventional PRA, a particular limitation is the difficulty in considering the timing at which nuclear power plant structures, systems, and components fail. To overcome this limitation, we coupled thermal-hydraulic and external-event simulations using Risk Assessment with Plant Interactive Dynamics (RAPID). Internal flooding was chosen as the representative external event, and a pressurized water reactor plant model was used. Equations based on Bernoulli's theorem were applied to flooding propagation in the turbine building. In the analysis, uncertainties were taken into account, including the flow rate of the flood water source and the failure criteria for the mitigation systems. In terms of recovery action, isolation of the flood water source by the operator and drainage using a pump were modeled based on several assumptions. The results indicate that the isolation action became more effective when combined with drainage.

Distance-selected topochemical dehydro-diels-alder reaction of 1,4-Diphenylbutadiyne toward crystalline graphitic nanoribbons

Zhang, P.*; Tang, X.*; Wang, Y.*; Wang, X.*; Gao, D.*; Li, Y.*; Zheng, H.*; Wang, Y.*; Wang, X.*; Fu, R.*; et al.

Journal of the American Chemical Society, 142(41), p.17662 - 17669, 2020/10

https://doi.org/10.1021/jacs.0c08274

Solid-state topochemical polymerization (SSTP) is a promising method to construct functional crystalline polymeric materials, but in contrast to various reactions that happen in solution, only very limited types of SSTP reactions are reported. Diels-Alder (DA) and dehydro-DA (DDA) reactions are textbook reactions for preparing six-membered rings in solution but are scarcely seen in solid-state synthesis. Here, using multiple cutting-edge techniques, we demonstrate that the solid 1,4-diphenylbutadiyne (DPB) undergoes a DDA reaction under 10-20 GPa with the phenyl as the dienophile. The crystal structure at the critical pressure shows that this reaction is "distance-selected". The distance of 3.2 between the phenyl and the phenylethynyl facilitates the DDA reaction, while the distances for other DDA and 1,4-addition reactions are too large to allow the bonding. The obtained products are crystalline armchair graphitic nanoribbons, and hence our studies open a new route to construct the crystalline carbon materials with atomic-scale control.

Ultra-fine CeO particles triggered strong interaction with LaFeO framework for total and preferential CO oxidation

Zheng, Y.*; Xiao, H.*; Li, K.*; Wang, Y.*; Li, Y.*; Wei, Y.*; Zhu, X.*; Li, H.-W.*; Matsumura, Daiju; Guo, B.*; et al.

ACS Applied Materials & Interfaces, 12(37), p.42274 - 42284, 2020/09

https://doi.org/10.1021/acsami.0c10271