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Kai, Takeshi; Toigawa, Tomohiro; Matsuya, Yusuke; Hirata, Yuho; Tezuka, Tomoya*; Tsuchida, Hidetsugu*; Yokoya, Akinari*
RSC Advances (Internet), 13(46), p.32371 - 32380, 2023/11
Times Cited Count：0 Percentile：0(Chemistry, Multidisciplinary)Although scientific knowledge of photolysis and radiolysis of water is widely used in the life sciences and other fields, the formation mechanism of the spatial distribution of hydrated electrons (spur) resulting from energy deposition to water is still not well understood. The chemical reaction times of hydrated electrons, OH radicals, and H
O
in the spur strongly depend on the spur radius. In our previous study, we elucidated the mechanism at a specific given energy (12.4 eV) by first-principles calculations. In the present study, we performed first-principles calculations of the spur radius at the deposition energies of 11-19 eV. The calculated spur radius is 3-10 nm, which is consistent with the experimental prediction (~4 nm) for the energy range of 8-12.4 eV, and the spur radius gradually increases with increasing energy. The spur radius is a new scientific knowledge and is expected to be widely used for estimating radiation DNA damage.
Narita, Hirokazu*; Maeda, Motoki*; Tokoro, Chiharu*; Suzuki, Tomoya*; Tanaka, Mikiya*; Shiwaku, Hideaki; Yaita, Tsuyoshi
RSC Advances (Internet), 13(25), p.17001 - 17007, 2023/06
Times Cited Count：1 Percentile：51.1(Chemistry, Multidisciplinary)no abstracts in English
Ouchi, Kazuki; Matsumura, Daiju; Tsuji, Takuya; Kobayashi, Toru; Otobe, Haruyoshi; Kitatsuji, Yoshihiro
RSC Advances (Internet), 13(24), p.16321 - 16326, 2023/05
Times Cited Count：0 Percentile：0(Chemistry, Multidisciplinary)We clarified the chemical state transformation of deposits following the reduction of uranyl ion (U
O
) from the results of electrochemical quartz crystal microbalance, impedance spectra and X-ray absorption fine structure measurements. We propose the following deposition mechanism: (1) U
is formed by the disproportionation of U
. (2) U forms U hydroxide deposits, and (3) finally, the hydroxide deposits transform into U oxide, generally having a larger electrical resistance than the former.
Yano, Masahiro; Yasuda, Satoshi; Fukutani, Katsuyuki; Asaoka, Hidehito
RSC Advances (Internet), 13(21), p.14089 - 14096, 2023/05
Times Cited Count：0 Percentile：0(Chemistry, Multidisciplinary)Bottom-up synthesis on metal surfaces has attracted attention for the fabrication of graphene nanoribbons (GNRs) with atomically-precise chemical structures to realize novel electronic devices. However, control of length and orientation on surfaces during GNR synthesis is difficult, thus, achieving longer and aligned GNR growth is a significant challenge. Herein, we report GNR synthesis from a well-ordered dense monolayer on Au crystalline surfaces for long and oriented GNR growth. Scanning tunneling microscopy showed that 10,10'-dibromo-9,9'-bianthracene (DBBA) precursors deposited on Au(111) at room temperature self-assembled into a well-ordered dense monolayer, and the straight molecular wire structure was formed where Br atoms in each precursor were adjacent along the wire axis. The DBBAs in the monolayer were found to be hardly desorbed from the surface under subsequent heating and efficiently polymerize along with the molecular arrangement, resulting in more long and oriented GNR growth compared to the conventional growth method. The result is attributed to be suppression of random diffusion and desorption of the DBBAs on the Au surface during polymerization due to the densely-packed DBBA structure. Additionally, an investigation of the effect of the Au crystalline plane on the GNR growth revealed further anisotropic GNR growth on Au(100) compared to Au(111) due to the stronger interactions of DBBA with Au(100). These findings provide fundamental knowledge for controlling GNR growth from a well-ordered precursor monolayer to achieve more long and oriented GNRs.
Kai, Takeshi; Toigawa, Tomohiro; Matsuya, Yusuke*; Hirata, Yuho; Tezuka, Tomoya*; Tsuchida, Hidetsugu*; Yokoya, Akinari*
RSC Advances (Internet), 13(11), p.7076 - 7086, 2023/03
Times Cited Count：3 Percentile：81.33(Chemistry, Multidisciplinary)Scientific insights of water radiolysis are widely used in the life sciences and so on, however, the formation mechanism of radicals, a product of water radiolysis, is still not well understood. We are challenging to develop a simulation code to solve this formation mechanism from the viewpoint of radiation physics. Our first-principles calculations have revealed that the behavior of secondary electrons in water is governed not only by collisional effects but also by polarization effects. Furthermore, from the predicted ratio of ionization to electronic excitation, based on the spatial distribution of secondary electrons, we successfully reproduce the initial yield of hydrated electrons predicted in terms of radiation chemistry. The code provides us a reasonable spatiotemporal connection from radiation physics to radiation chemistry. Our findings are expected to provide newly scientific insights for understanding the earliest stages of water radiolysis.
O decomposition at the UO
surface in bicarbonate solutionMcGrady, J.; Kumagai, Yuta; Watanabe, Masayuki; Kirishima, Akira*; Akiyama, Daisuke*; Kitamura, Akira; Kimuro, Shingo
RSC Advances (Internet), 11(46), p.28940 - 28948, 2021/08
Times Cited Count：5 Percentile：38.19(Chemistry, Multidisciplinary)Fujimoto, Masahide*; Matsumoto, Masuaki*; Nagatsuka, Naoki*; Fukutani, Katsuyuki
RSC Advances (Internet), 11(7), p.4270 - 4275, 2021/01
Times Cited Count：0 Percentile：0(Chemistry, Multidisciplinary), an iodine source for the immobilisation of radioiodineJohnstone, E. V.*; Bailey, D. J.*; Lawson, S.*; Stennett, M. C.*; Corkhill, C. L.*; Kim, M.*; Heo, J.*; Matsumura, Daiju; Hyatt, N. C.*
RSC Advances (Internet), 10(42), p.25116 - 25124, 2020/07
Times Cited Count：3 Percentile：15.55(Chemistry, Multidisciplinary)O)
]
with nitrate ions by using density functional theory calculationKato, Akane*; Kaneko, Masashi; Nakashima, Satoru*
RSC Advances (Internet), 10(41), p.24434 - 24443, 2020/06
Times Cited Count：6 Percentile：31.74(Chemistry, Multidisciplinary)Complexation reactions of ruthenium-nitrosyl complexes in HNO solution were investigated by density functional theory (DFT) calculations in order to predict the stability of Ru species in high-level radioactive liquid waste (HLLW) solution. Equilibrium structure of [Ru(NO)(NO)(HO)] obtained by DFT calculations reproduced the experimental Ru-ligands bond lengths and IR frequencies reported previously. Comparison of the Gibbs energies among the geometrical isomers revealed that the complexation reactions of the ruthenium-nitrosyl complexes with NO
proceed via the NO coordination to the equatorial plane toward the Ru-NO axis. We also estimated Gibbs energy differences on the stepwise complexation reactions to succeed in reproducing the fraction of Ru-NO species in 6 M HNO solution, such as in HLLW, by considering the association energy between the Ru-NO species and the substituting ligands. Electron density analyses of the complexes indicated that the strength of the Ru-ligands coordination bonds depends on the stability of the Ru species and the Ru complex without NO at the axial position is more stable than that wit NO, which might attribute to the difference in the trans influence between HO and NO. Finally, we demonstrated the complexation kinetics in the reactions 
. The present study is expected to enable us to model the precise complexation reactions of platinum-group metals in HNO solution.
dispersive X-ray absorption fine structure spectroscopySong, C.*; Seo, O.*; Matsumura, Daiju; Hiroi, Satoshi*; Cui, Y.-T.*; Kim, J.*; Chen, Y.*; Tayal, A.*; Kusada, Kohei*; Kobayashi, Hirokazu*; et al.
RSC Advances (Internet), 10(34), p.19751 - 19758, 2020/05
Times Cited Count：0 Percentile：0(Chemistry, Multidisciplinary) followed by the formation of molecular poly-oxo cluster {
} containing hemimellitate uranium(IV)Dufaye, M.*; Martin, N. P.*; Duval, S.*; Volkringer, C.*; Ikeda, Atsushi; Loiseau, T.*
RSC Advances (Internet), 9(40), p.22795 - 22804, 2019/07
Times Cited Count：13 Percentile：50.23(Chemistry, Multidisciplinary)Two coordination compounds bearing tetravalent uranium (UIV)) were synthesized in the presence of tritopic hemimellitic acid in acetonitrile with a controlled amount of water (HO/U 
8) and structurally characterized. The slow hydrolysis reaction together with the partial decomposition of the starting organic reactants into oxalate and acetate molecules induces the generation of such a large poly-oxo cluster with fourteen uranium centers. Structural comparisons with other closely related uranium-containing clusters, such as the {
}
O] with three dinuclear sub-units {
}, were performed.
Yasuda, Satoshi; Uchibori, Yosuke*; Wakeshima, Makoto*; Hinatsu, Yukio*; Ogawa, Hiroaki; Yano, Masahiro; Asaoka, Hidehito
RSC Advances (Internet), 8(66), p.37600 - 37605, 2018/11
Times Cited Count：12 Percentile：42.69(Chemistry, Multidisciplinary)We present a quantitative study on the effect of a newly obtained thermal history on the formation of Fe-N-C catalytic sites. A short and repeated heating process is employed as the new thermal history, where short heating (1 min) followed by quenching is applied to a sample with arbitrary repetition. Through electrochemical quantitative analysis, it is found that the new process effectively increases the Fe-N-C mass-based site density (MSD) to almost twice that achieved using a conventional continuous heating process, while the turn-over frequency (TOF) is independent of the process. Elemental analysis shows that the new process effectively suppresses the thermal desorption of Fe and N atoms during the initial formation stage and consequently contributes to an increase in the Fe-N-C site density. The resultant catalytic activity (gravimetric kinetic current density (0.8 V vs. RHE)) is 1.8 times higher than that achieved with the continuous heating process.
N anions in the ionic liquid-water distribution of europium(III) chelatesOkamura, Hiroyuki; Aoyagi, Noboru; Shimojo, Kojiro; Naganawa, Hirochika; Imura, Hisanori*
RSC Advances (Internet), 7(13), p.7610 - 7618, 2017/01
Times Cited Count：20 Percentile：56.92(Chemistry, Multidisciplinary)The role of bis(trifluoromethanesulfonyl)imide (TfN) anions in the ionic liquid-water distribution systems of the Eu(III) chelates with 2-thenoyltrifluoroacetone (Htta) was investigated by the liquid-liquid distribution and time-resolved laser-induced fluorescence spectroscopy (TRLFS). The effect of the ionic liquids on the distribution constant of Eu(tta) was evaluated by the regular solution theory. The distribution constant of Eu(tta) in 1-alkyl-3-methylimidazolium bis(trifluoromethanesulfonyl)imide ([C
mim][TfN]) was increased dramatically by the solvation effects of Eu(tta) in [Cmim][TfN]. TRLFS for [Eu(tta)(HO)] synthesized revealed that the Eu(tta) chelate was almost completely dehydrated in a series of [Cmim][TfN]. The Eu(tta) chelate exists as di- or tri-hydrates in 1-ethyl-3-methylimidazolium perchlorate ([Cmim][ClO
]) containing 20 M water, whereas mono-hydrated chelate was formed in [Cmim][TfN, ClO] in the presence of 0.50 M TfN and 20 M water. These results show that the coordinated water molecules of [Eu(tta)(HO)] were replaced by the TfN anions. In fact, an anionic adduct, [Eu(tta)(TfN)], was observed by electrospray ionization mass spectrometry in the presence of [Cmim][TfN].
Wang, Y.-Q.*; Gai, W.-Z.*; Zhang, X.-Y.*; Pan, H.-Y.*; Cheng, Z.-X.*; Xu, P. G.; Deng, Z.-Y.*
RSC Advances (Internet), 7(4), p.2103 - 2109, 2017/01
Times Cited Count：25 Percentile：64.07(Chemistry, Multidisciplinary) suspensionLiang, G.-H.*; Gai, W.-Z.*; Deng, Z.-Y.*; Xu, P. G.; Cheng, Z.*
RSC Advances (Internet), 6(42), p.35305 - 35314, 2016/04
Times Cited Count：18 Percentile：51.27(Chemistry, Multidisciplinary)Yamashita, Shinichi*; Iwamatsu, Kazuhiro; Maehashi, Yuki*; Taguchi, Mitsumasa; Hata, Kuniki; Muroya, Yusa*; Katsumura, Yosuke*
RSC Advances (Internet), 5(33), p.25877 - 25886, 2015/02
Times Cited Count：12 Percentile：38(Chemistry, Multidisciplinary)Pulse radiolysis experiments were carried out to observe transient absorptions of reaction intermediates produced in NO and Ar-saturated aqueous solutions containing 0.9-900 mM NaBr. The most important species among the reaction intermediates are BrOH 
and Br , which commonly have absorption peaks around 360 nm. The experimental results were compared with the results of simulation based on a spur diffusion model. Each of several complicated sequential radiation-induced chemical reactions was carefully considered, optimizing its rate constant within a range of reported values. All the experimental results were able to be universally reproduced by the simulation, assuming a reaction not yet reported, 2BrOH 
Br + 2OH, with a rate constant of 3.8 
10
M
s, which is significant only within 10 micro-s for rather high bromide concentrations (
10 mM). Primary 
values, which are yields after sufficient diffusion from the spur to the perimeter region during 100 ns, of major water decomposition products, as well as of the reaction intermediates, were calculated for NO and Ar-saturated conditions as a function of NaBr concentration.
Nakamura, Hiroki; Okumura, Masahiko; Machida, Masahiko
RSC Advances (Internet), 4(95), p.52757 - 52761, 2014/10
Times Cited Count：8 Percentile：28.82(Chemistry, Multidisciplinary)In order to evaluate the selectivity for specific cations in ion-exchange of zeolites, we calculate the ion-exchange isotherms in various zeolites using Monte Carlo simulation techniques. The calculation results agree well with experiments. Furthermore, we examine the Si/Al-ratio dependence on the cation selectivity and find that the Cs selectivity once increases with the Si/Al ratiobut saturates above a certain value. These results reveal that the selectivity for Cs is enhanced cooperatively by microporous structure and the Si/Al ratio of the zeolite framework. The present simulation scheme is promising in selecting useful materials for Cs decontamination in waste treatments.
Okawa, Yukihisa*; Masuda, Takuya*; Uehara, Hiromitsu*; Matsumura, Daiju; Tamura, Kazuhisa; Nishihata, Yasuo; Uosaki, Kohei*
RSC Advances (Internet), 3(35), p.15094 - 15101, 2013/09
Times Cited Count：9 Percentile：35.48(Chemistry, Multidisciplinary); Adjustment of imbalanced charge by additional Li as an electron donorMatsuo, Motoaki*; Saito, Hiroyuki; Machida, Akihiko; Sato, Ryutaro*; Takagi, Shigeyuki*; Miwa, Kazutoshi*; Watanuki, Tetsu; Katayama, Yoshinori; Aoki, Katsutoshi; Orimo, Shinichi*
RSC Advances (Internet), 3(4), p.1013 - 1016, 2013/01
Times Cited Count：19 Percentile：53.62(Chemistry, Multidisciplinary)
