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Li, F.*; Tang, X.*; Fei, Y.*; Zhang, J.*; Liu, J.*; Lang, P.*; Che, G.*; Zhao, Z.*; Zheng, Y.*; Fang, Y.*; et al.
Journal of the American Chemical Society, 147(17), p.14054 - 14059, 2025/04
Times Cited Count：0 Percentile：0.00(Chemistry, Multidisciplinary)We synthesized a crystalline graphane nanoribbon (GANR) via pressure-induced polymerization of 2,2'-bipyrazine (BPZ). By performing Rietveld refinement of in situ neutron diffraction data, nuclear magnetic resonance spectroscopy, infrared spectra, and theoretical calculation, we found that BPZ experienced Diels-Alder polymerization between the 
stacked aromatic rings, and formed extended boat-GANR structures with exceptional long-range order. The unreacted -C=N- groups bridge the two ends of the boat, and ready for further functionalization. The GANR has a bandgap of 2.25 eV, with booming photoelectric response (
/
=18.8). Our work highlights that the high-pressure topochemical polymerization is a promising method for the precise synthesis of graphane with specific structure and desired properties.
Yang, X.*; Che, G.*; Wang, Y.*; Zhang, P.*; Tang, X.*; Lang, P.*; Gao, D.*; Wang, X.*; Wang, Y.*; Hattori, Takanori; et al.
Nano Letters, 25(3), p.1028 - 1035, 2025/01
Times Cited Count：1 Percentile：0.00(Chemistry, Multidisciplinary)Saturated sp
-carbon nanothreads (CNTh) have garnered significant interest due to their predicted high Young's modulus and thermal conductivity. While the incorporation of heteroatoms into the central ring has been shown to influence the formation of CNTh and yield chemically homogeneous products, the impact of pendant groups on the polymerization process remains underexplored. In this study, we investigate the pressure-induced polymerization of phenol, revealing two phase transitions occurring below 0.5 and 4 GPa. Above 20 GPa, phenol polymerizes into degree-4 CNThs featuring hydroxyl and carbonyl groups. Hydrogen transfer of hydroxyl groups was found to hinder the formation of degree-6 nanothreads. Our findings highlight the crucial role of the hydroxyl group in halting further intracolumn polymerization and offer valuable insights for future mechanism research and nanomaterial synthesis.
Che, G.*; Fei, Y.*; Tang, X.*; Zhao, Z.*; Hattori, Takanori; Abe, Jun*; Wang, X.*; Ju, J.*; Dong, X.*; Wang, Y.*; et al.
Physical Chemistry Chemical Physics, 27(2), p.1112 - 1118, 2025/01
Times Cited Count：3 Percentile：65.57(Chemistry, Physical)Pressure-induced polymerization (PIP) of aromatic molecules has emerged as an effective method for synthesizing various carbon-based materials. In this work, PIP of 1,4-difluorobenzene (1,4-DFB) was investigated. 
high-pressure investigations of 1,4-DFB reveal a phase transition at approximately 12.0 GPa and an irreversible chemical reaction at 18.7 GPa. Structural analysis of the product and the kinetics of the reaction uncovered the formation of pseudohexagonal stacked fluoro-diamond nanothreads with linear growth. Compared to the crystal structures of benzene under high pressure, 1,4-DFB exhibits higher compression along the [001] axis. The anisotropic compression is attributed to the stronger H
interaction along the [01
] axis and the potential compression-inhibiting H
F interactions along the [100] and [010] axes, and it facilitates a possible reaction pathway along the [01] axis. This work emphasizes the crucial role of functionalization in modulating molecular stacking and influencing the reaction pathway.
Xu, J.*; Lang, P.*; Liang, S.*; Zhang, J.*; Fei, Y.*; Wang, Y.*; Gao, D.*; Hattori, Takanori; Abe, Jun*; Dong, X.*; et al.
Journal of Physical Chemistry Letters (Internet), p.2445 - 2451, 2025/00
Times Cited Count：0 Percentile：0.00(Chemistry, Physical)The Alder-ene reaction is a chemical reaction between an alkene with an allylic hydrogen, and it provides an efficient method to construct the C-C bond. Traditionally, this reaction requires catalysts, high temperatures, or photocatalysis. In this study, we reported a high-pressure-induced solid-state Alder-ene reaction of 1-hexene at room temperature without a catalyst. 1-Hexene crystallizes at 4.3 GPa and polymerizes at 18 GPa, forming olefins. By exploring gas chromatography-mass spectrometry, we discovered that 1-hexene generates dimeric products through the Alder-ene reaction under high pressures. The in situ neutron diffraction shows that the reaction process did not obey the topochemical rule. A six-membered ring transition state including one C-H 
bond and two alkene bonds was evidenced by the theoretical calculation, whose energy obviously decreased when compressed to 20 GPa. Our work offers a novel and promising method to realize the Alder-ene reaction at room temperature without a catalyst, expanding the application of this important reaction.
-
transitionsYang, 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
Times Cited Count：9 Percentile：88.46(Multidisciplinary Sciences)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.
Zhu, L.*; He, H.*; Naeem, M.*; Sun, X.*; Qi, J.*; Liu, P.*; Harjo, S.; Nakajima, Kenji; Li, B.*; Wang, X.-L.*
Physical Review Letters, 133(12), p.126701_1 - 126701_6, 2024/09
Times Cited Count：1 Percentile：48.32(Physics, Multidisciplinary)Zhou, L.*; Zhang, H.*; Qin, T. Y.*; Hu, F. F.*; Xu, P. G.; Ao, N.*; Su, Y. H.; He, L. H.*; Li, X. H.*; Zhang, J. R.*; et al.
Metallurgical and Materials Transactions A, 55(7), p.2175 - 2185, 2024/07
Times Cited Count：3 Percentile：75.40(Materials Science, Multidisciplinary)
- and 
-processes following 
-process in the collapsar jetHe, Z.*; Kajino, Toshitaka*; Kusakabe, Motohiko*; Zhou, S.-G.*; Koura, Hiroyuki; Chiba, Satoshi*; Li, H.*; Lin, Y.*
Astrophysical Journal Letters, 966(2), p.L37_1 - L37_7, 2024/05
Times Cited Count：1 Percentile：0.00(Astronomy & Astrophysics)
-MgAgSbLi, J.*; Li, X.*; Zhang, Y.*; Zhu, J.*; Zhao, E.*; Kofu, Maiko; Nakajima, Kenji; Avdeev, M.*; Liu, P.-F.*; Sui, J.*; et al.
Applied Physics Reviews (Internet), 11(1), p.011406_1 - 011406_8, 2024/03
Times Cited Count：7 Percentile：91.57(Physics, Applied)Braby, L. A.*; Conte, V.*; Dingfelder, M.*; Goodhead, D. T.*; Pinsky, L. S.*; Rosenfeld, A. B.*; Sato, Tatsuhiko; Waker, A. J.*; Guatelli, S.*; Magrin, G.*; et al.
Journal of ICRU, 23(1), p.1 - 168, 2023/12
This report provides a comprehensive description of the basic concepts and theories, computational and experimental procedures, and applications of microdosimetry.
Be ground-state molecular structure using Be(
)
He triple differential reaction cross-section measurementsLi, P. J.*; Beaumel, D.*; Lee, J.*; Assi
, M.*; Chen, S.*; Franchoo, S.*; Gibelin, J.*; Hammache, F.*; Harada, T.*; Kanada-En'yo, Yoshiko*; et al.
Physical Review Letters, 131(21), p.212501_1 - 212501_7, 2023/11
Times Cited Count：21 Percentile：93.59(Physics, Multidisciplinary)The cluster structure of the neutron-rich isotope Be has been probed via the () reaction. The triple differential cross-section was extracted and compared to distorted-wave impulse approximation reaction calculations performed in a microscopic framework using the Tohsaki-Horiuchi-Schuck-R
pke wave function and the wave function deduced from Antisymmetrized Molecular Dynamics calculations. The remarkable agreement between calculated and measured cross-sections in both shape and magnitude validates the description of the Be ground-state as a rather compact nuclear molecule.
frameworksShimokawa, Kohei*; Hatakeyama, Takuya*; Li, H.*; Ichitsubo, Tetsu
Current Opinion in Electrochemistry, 38, p.101209_1 - 101209_8, 2023/04
Times Cited Count：6 Percentile：15.36(Chemistry, Physical)
100 MeV/nucleonPohl, T.*; Sun, Y. L.*; Obertelli, A.*; Lee, J.*; G
mez-Ramos, M.*; Ogata, Kazuyuki*; Yoshida, Kazuki; Cai, B. S.*; Yuan, C. X.*; Brown, B. A.*; et al.
Physical Review Letters, 130(17), p.172501_1 - 172501_8, 2023/04
Times Cited Count：12 Percentile：88.25(Physics, Multidisciplinary)We report on the first proton-induced single proton- and neutron-removal reactions from the neutron deficient 
O nucleus with large Fermi-surface asymmetry at 100 MeV/nucleon. Our results provide the first quantitative contributions of multiple reaction mechanisms including the quasifree knockout, inelastic scattering, and nucleon transfer processes. It is shown that the inelastic scattering and nucleon transfer, usually neglected at such energy regime, contribute about 50% and 30% to the loosely bound proton and deeply bound neutron removal, respectively.
Ye, X.*; Shimokawa, Kohei*; Kezuka, Yuto*; Hatakeyama, Takuya*; Li, H.*; Ichitsubo, Tetsu
Journal of Physical Chemistry C, 127(11), p.5210 - 5218, 2023/03
Times Cited Count：2 Percentile：10.57(Chemistry, Physical)
La
Fe
Ni
AsXie, T.*; Liu, C.*; Kajimoto, Ryoichi; Ikeuchi, Kazuhiko*; Li, S.*; Luo, H.*
Journal of Physics; Condensed Matter, 34(47), p.474001_1 - 474001_8, 2022/11
Times Cited Count：0 Percentile：0.00(Physics, Condensed Matter) mesocrystal formationLi, Z.*; Piankova, D.*; Yang, Y.*; Kumagai, Yuta; Zschiesche, H.*; Jonsson, M.*; Tarakina, N. V.*; Soroka, I. L.*
Angewandte Chemie; International Edition, 61(6), p.e202112204_1 - e202112204_9, 2022/02
Times Cited Count：7 Percentile：35.84(Chemistry, Multidisciplinary)The role of intermediate phases in CeO mesocrystal formation from aqueous Ce(III) solutions subjected to 
-radiation was studied. Radiolytically formed hydroxyl radicals convert soluble Ce(III) into less soluble Ce(IV). Transmission electron microscopy and X-ray diffraction studies of samples from different stages of the process allowed the identification of several stages in CeO mesocrystal evolution following the oxidation to Ce(IV): (1) formation of hydrated Ce(IV)-hydroxides, serving as intermediates in the liquid-to-solid phase transformation; (2) CeO primary particle growth inside the intermediate phase; (3) alignment of the primary particles into "pre-mesocrystals" and subsequently to mesocrystals, guided by confinement of the amorphous intermediate phase and accompanied by the formation of mineral bridges. Further alignment of the obtained mesocrystals into supracrystals occurs upon slow drying, making it possible to form complex hierarchical architectures.
Kumagai, Tomohisa*; Miura, Yasufumi*; Miura, Naoki*; Marie, S.*; Almahdi, R.*; Mano, Akihiro; Li, Y.; Katsuyama, Jinya; Wada, Yoshitaka*; Hwang, J.-H.*; et al.
Journal of Pressure Vessel Technology, 144(1), p.011509_1 - 011509_18, 2022/02
Times Cited Count：1 Percentile：8.77(Engineering, Mechanical)To predict fracture behavior for ductile materials, some ductile fracture simulation methods different from classical approaches have been investigated based on appropriate models of ductile fracture. For the future use of the methods to overcome restrictions of classical approaches, the applicability to the actual components is of concern. In this study, two benchmark problems on the fracture tests supposing actual components were provided to investigate prediction ability of simulation methods containing parameter decisions. One was the circumferentially through-wall and surface cracked pipes subjected to monotonic bending, and the other was the circumferentially through-wall cracked pipes subjected to cyclic bending. Participants predicted the ductile crack propagation behavior by their own approaches, including FEM employed GTN yielding function with void ratio criterion, are FEM employed GTN yielding function, FEM with fracture strain or energy criterion modified by stress triaxiality, XFEM with J or delta J criterion, FEM with stress triaxiality and plastic strain based ductile crack propagation using FEM, and elastic-plastic peridynamics. Both the deformation and the crack propagation behaviors for monotonic bending were well reproduced, while few participants reproduced those for cyclic bending. To reproduce pipe deformation and fracture behaviors, most of groups needed parameters which were determined toreproduce pipe deformation and fracture behaviors in benchmark problems themselves and it is still difficult to reproduce them by using parameters only from basic materials tests.
Arokiaswamy, J. A.*; Batra, C.*; Chang, J. E.*; Garcia, M.*; Herranz, L. E.*; Klimonov, I. A.*; Kriventsev, V.*; Li, S.*; Liegeard, C.*; Mahanes, J.*; et al.
IAEA-TECDOC-2006, 380 Pages, 2022/00
The IAEA coordinated research project on "Radioactive Release from the Prototype Sodium Cooled Fast Reactor under Severe Accident Conditions" was devoted to realistic numerical simulation of fission products and fuel particles inventory inside the reference sodium cooled fast reactor volumes under severe accident conditions at different time scales. The scope of analysis was divided into three parts, defined as three work packages (WPs): (1) in-vessel source term estimation; (2) primary system/containment system interface source term estimation; and, (3) in-containment phenomenology analysis. Comparison of the results obtained in WP-1 indicates that the release fractions of noble gases and cesium radionuclides, and fractions of radionuclides released to the cover gas are in a good agreement. In the analysis using a common pressure history in WP-2, the results were in good agreement indicating that the accuracy of the analysis method of each institution is almost the same. The standalone case, which uses a set of pre-defined release fractions, was defined for WP-3 which enables to decouple this part of analysis from previous WPs. There is broad consensus among the predicted results by all the participants in WP-3.
Wang, X.*; Tang, X.*; Zhang, P.*; Wang, Y.*; Gao, D.*; Liu, J.*; Hui, K.*; Wang, Y.*; Dong, X.*; Hattori, Takanori; et al.
Journal of Physical Chemistry Letters (Internet), 12(50), p.12055 - 12061, 2021/12
Times Cited Count：14 Percentile：71.30(Chemistry, Physical)Substituted polyacetylene is expected to improve the chemical stability, physical properties, and additional functions of the polyacetylene backbones, but its diversity is very limited. Here, by applying external pressure on solid acetylenedicarboxylic acid, we report the first crystalline poly-dicarboxylacetylene with every carbon on the trans-polyacetylene backbone bonded to a carboxyl group, which is very hard to synthesize by traditional methods. This unique structure combines the extremely high content of carbonyl groups and high conductivity of a polyacetylene backbone, which exhibits a high specific capacity and excellent cycling/rate performance as a Li-ion battery (LIB) anode. We present a completely functionalized crystalline polyacetylene and provide a high-pressure solution for the synthesis of polymeric LIB materials and other polymeric materials with a high content of active groups.
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：7 Percentile：37.22(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 
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.
