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Journal Articles

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

 Times Cited Count:0 Percentile:0.01(Chemistry, Physical)

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 ${it in situ}$ 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.

Journal Articles

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

 Times Cited Count:13 Percentile:99.48(Chemistry, Multidisciplinary)

Journal Articles

General synthesis of single-atom catalysts for hydrogen evolution reactions and room-temperature Na-S batteries

Lai, W.-H.*; Wang, H.*; Zheng, L.*; Jiang, Q.*; Yan, Z.-C.*; Wang, L.*; Yoshikawa, Hirofumi*; Matsumura, Daiju; Sun, Q.*; Wang, Y.-X.*; et al.

Angewandte Chemie; International Edition, 59(49), p.22171 - 22178, 2020/12

 Times Cited Count:16 Percentile:89.25(Chemistry, Multidisciplinary)

Journal Articles

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

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.

Journal Articles

Simulation-based Level 2 multi-unit PRA using RAVEN and a simplified thermal-hydraulic code

Zheng, X.; Mandelli, D.*; Alfonsi, A.*; Smith, C.*; 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.2176 - 2183, 2020/11

Journal Articles

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

Journal Articles

Case study on sampling techniques using machine learning and simplified physical model for simulation-based dynamic probabilistic risk assessment

Kubo, Kotaro; Zheng, X.; Ishikawa, Jun; Sugiyama, Tomoyuki; Jang, S.*; Takata, Takashi*; Yamaguchi, Akira*

Proceedings of Asian Symposium on Risk Assessment and Management 2020 (ASRAM 2020) (Internet), 11 Pages, 2020/11

Dynamic probabilistic risk assessment (PRA) enables a more realistic and detailed analysis than classical PRA. However, the trade-off for these improvements is the enormous computational cost associated with performing a large number of thermal-hydraulic (TH) analyses. In this study, based on machine learning (ML), we aim to reduce these costs by skipping the TH analysis. For the ML algorithm, we selected a support vector machine; we built it using a high-fidelity/high-cost detailed model and low-fidelity/low-cost simplified model. As a result, the computational costs could be reduced by approximately 80% without significantly decreasing the accuracy under the assumed conditions.

Journal Articles

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

 Times Cited Count:6 Percentile:75.63(Chemistry, Multidisciplinary)

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${AA}$ 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.

Journal Articles

A Comparative study of sampling techniques for dynamic probabilistic risk assessment of nuclear power plants

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

Proceedings of Joint International Conference on Supercomputing in Nuclear Applications + Monte Carlo 2020 (SNA + MC 2020), p.308 - 315, 2020/10

Dynamic probabilistic risk assessment (PRA) is a method for improving the realism and completeness of conventional PRA. However, enormous calculation costs are incurred by these improvements. One solution is to select an appropriate sampling method. In this paper, we applied the Monte Carlo, Latin hypercube, grid-point, and quasi-Monte Carlo sampling methods to the dynamic PRA of a simplified accident sequence and compared the results for each method. Quasi-Monte Carlo sampling was found to be the most effective method in this case.

Journal Articles

Ultra-fine CeO$$_{2}$$ particles triggered strong interaction with LaFeO$$_{3}$$ 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

 Times Cited Count:4 Percentile:51.8(Nanoscience & Nanotechnology)

Journal Articles

Pressure-induced Diels-Alder reactions in C$$_{6}$$H$$_{6}$$ - C$$_{6}$$F$$_{6}$$ cocrystal towards graphane structure

Wang, Y.*; Dong, X.*; Tang, X.*; Zheng, H.*; Li, K.*; Lin, X.*; Fang, L.*; Sun, G.*; Chen, X.*; Xie, L.*; et al.

Angewandte Chemie; International Edition, 58(5), p.1468 - 1473, 2019/01

 Times Cited Count:18 Percentile:83.78(Chemistry, Multidisciplinary)

Pressure-induced polymerization (PIP) of aromatics is a novel method to construct sp$$^{3}$$-carbon frameworks, and nanothreads with diamond-like structures were synthesized by compressing benzene and its derivatives. Here by compressing benzene-hexafluorobenzene cocrystal(CHCF), we identified H-F-substituted graphane with a layered structure in the PIP product. Based on the crystal structure determined from the in situ neutron diffraction and the intermediate products identified by the gas chromatography-mass spectrum, we found that at 20 GPa CHCF forms tilted columns with benzene and hexafluorobenzene stacked alternatively, which leads to a [4+2] polymer, and then transfers to short-range ordered hydrogenated-fluorinated graphane. The reaction process contains [4+2] Diels-Alder, retro-Diels-Alder, and 1-1' coupling, and the former is the key reaction in the PIP. Our studies confirmed the elemental reactions of the CHCF for the first time, which provides a novel insight into the PIP of aromatics.

Journal Articles

Evaluation of chemical speciation of iodine and cesium considering fission product chemistry in reactor coolant system

Ishikawa, Jun; Zheng, X.; Shiotsu, Hiroyuki; Sugiyama, Tomoyuki; Maruyama, Yu

Proceedings of Asian Symposium on Risk Assessment and Management 2018 (ASRAM 2018) (USB Flash Drive), 6 Pages, 2018/10

Journal Articles

Severe accident scenario uncertainty analysis using the dynamic event tree method

Zheng, X.; Tamaki, Hitoshi; Ishikawa, Jun; Sugiyama, Tomoyuki; Maruyama, Yu

Proceedings of 14th International Conference on Probabilistic Safety Assessment and Management (PSAM-14) (USB Flash Drive), 10 Pages, 2018/09

Journal Articles

Application of Bayesian approaches to nuclear reactor severe accident analysis

Zheng, X.; Tamaki, Hitoshi; Shiotsu, Hiroyuki; Sugiyama, Tomoyuki; Maruyama, Yu

Proceedings of Asian Symposium on Risk Assessment and Management 2017 (ASRAM 2017) (USB Flash Drive), 11 Pages, 2017/11

Journal Articles

Bayesian optimization analysis of containment-venting operation in a Boiling Water Reactor severe accident

Zheng, X.; Ishikawa, Jun; Sugiyama, Tomoyuki; Maruyama, Yu

Nuclear Engineering and Technology, 49(2), p.434 - 441, 2017/03

 Times Cited Count:2 Percentile:28.88(Nuclear Science & Technology)

Journal Articles

Bayesian optimization analysis of containment venting operation in a BWR severe accident

Zheng, X.; Ishikawa, Jun; Sugiyama, Tomoyuki; Maruyama, Yu

Proceedings of 13th Probabilistic Safety Assessment and Management Conference (PSAM-13) (USB Flash Drive), 10 Pages, 2016/10

Journal Articles

Global continuous optimization with error bound and fast convergence

Kawaguchi, Kenji*; Maruyama, Yu; Zheng, X.

Journal of Artificial Intelligence Research, 56, p.153 - 195, 2016/06

 Times Cited Count:10 Percentile:58.13(Computer Science, Artificial Intelligence)

Journal Articles

An Integrated approach to source term uncertainty and sensitivity analysis for nuclear reactor severe accidents

Zheng, X.; Ito, Hiroto; Tamaki, Hitoshi; Maruyama, Yu

Journal of Nuclear Science and Technology, 53(3), p.333 - 344, 2016/03

AA2014-0796.pdf:0.84MB

 Times Cited Count:9 Percentile:75.69(Nuclear Science & Technology)

Journal Articles

Source term uncertainty analysis; Probabilistic approaches and applications to a BWR severe accident

Zheng, X.; Ito, Hiroto; Tamaki, Hitoshi; Maruyama, Yu

Mechanical Engineering Journal (Internet), 2(5), p.15-00032_1 - 15-00032_14, 2015/10

Journal Articles

Application of Bayesian nonparametric models to the uncertainty and sensitivity analysis of source term in a BWR severe accident

Zheng, X.; Ito, Hiroto; Kawaguchi, Kenji; Tamaki, Hitoshi; Maruyama, Yu

Reliability Engineering & System Safety, 138, p.253 - 262, 2015/06

 Times Cited Count:7 Percentile:40.76(Engineering, Industrial)

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