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Toigawa, Tomohiro; Kai, Takeshi; Kumagai, Yuta; Yokoya, Akinari*
Journal of Chemical Physics, 160(21), p.214119_1 - 214119_9, 2024/06
The spur reaction is crucial for determining radiolysis or photolysis in liquid, but the spur expansion process has yet to be elucidated. One reason is the need to understand the role of the dielectric response of the solvating molecules surrounding the charged species generated by ionization. The dielectric response corresponds to the time evolution of the permittivity and might affect the chemical reaction-diffusion of the species in a spur expansion process. This study examined the competitive relationship between reaction-diffusion kinetics and the dielectric response by solving the Debye-Smoluchowski equation while considering the dielectric response. The Coulomb force between the charged species gradually decreases with the dielectric response. Our calculation results found a condition where fast recombination occurs before the dielectric response is complete. Although it has been reported that the primary G-values of free electrons depend on the static dielectric constant under low-linear-energy transfer radiation-induced ionization, we propose that considering the dielectric response can provide a deeper insight into fast recombination reactions under high-linear-energy transfer radiation- or photo-induced ionization. Our simulation method enables the understanding of fast radiation-induced phenomena in liquids.
Rapp, L.*; Matsuoka, Takeshi*; Firestein, K. L.*; Sagae, Daisuke*; Habara, Hideaki*; Mukai, Keiichiro*; Tanaka, Kazuo*; Gamaly, E. G.*; Kodama, Ryosuke*; Seto, Yusuke*; et al.
Physical Review Research (Internet), 6(2), p.023101_1 - 023101_18, 2024/04
It is generally known that irradiating a solid surface with a laser pulse of ultra-relativistic intensity generates a plasma on the surface, which in turn creates an ultrahigh pressure inside. In this study, the crystal structure analysis of high-pressure phases generated inside silicon single-crystals irradiated by this laser was performed using the diffraction system at the Stress and Imaging apparatus of BL22XU, which is a JAEA-BL. The results obtained confirm the existence of high-pressure phases that silicon is said to possess: body-centered, rhombohedral, hexagonal, and tetragonal phases in the interior. We can get the results that the crystal structure of silicon polymorphs of being include body-centered, rhombohedral, hexagonal-diamond, tetragonal exists. In the future, we will accumulate data and apply them to control the internal structure, strength, and functionality of materials.
C ions based on first-principles calculationsSekikawa, Takuya; Matsuya, Yusuke; Hwang, B.*; Ishizaka, Masato*; Kawai, Hiroyuki*; Ono, Yoshiaki*; Sato, Tatsuhiko; Kai, Takeshi
Nuclear Instruments and Methods in Physics Research B, 548, p.165231_1 - 165231_6, 2024/03
Times Cited Count：0 Percentile：0.11(Instruments & Instrumentation)One of the main causes of radiation effects on the human body is thought to be damage to DNA, which carries genetic information. However, it is not fully understood what kind of molecular structural changes DNA undergoes upon radiation damage. Since it has been reported that various types of DNA damage are formed when DNA is irradiated, our group has investigated the relationship between DNA damage and various patterns of radiation-induced ionization induced by radiation. Although we have so far analyzed DNA damage in a simple system using a rigid body model of DNA, more detailed calculations are required to analyze the molecular structural changes in DNA, which are considered to be important in considering the effects on the human body. In this study, we attempted to clarify the molecular conformational changes of DNA using OpenMX, a first-principles calculation software that can discuss electronic states based on molecular structures. Specifically, we calculated the most stable structure, band dispersion, and wave function of DNA under the assumption that one and two electrons are ionized by various radiation. In the presentation, we will discuss the relationship between the energy dependence of each incident radiation type and the molecular conformational change of DNA. In addition, the radiation-induced changes in the basic physical properties of DNA (corresponding to the initial stage of DNA damage) will be discussed from the viewpoints of both radiation physics and solid state physics.
Hirata, Yuho; Kai, Takeshi; Ogawa, Tatsuhiko; Matsuya, Yusuke; Sato, Tatsuhiko
Nuclear Instruments and Methods in Physics Research B, 547, p.165183_1 - 165183_7, 2024/02
Times Cited Count：0 Percentile：0.02(Instruments & Instrumentation)The luminescence efficiency of the phosphors for swift ions is known to decrease because of the quenching effects. To obtain the precise dose distributions using phosphor detectors, understanding the mechanisms of quenching effects is mandatory. Here, we developed a new model for estimating the luminescence intensity of phosphors based on the track-structure modes for arbitrary materials implemented in PHITS. The developed model enabled the simulation of the quenching effects of the BaFBr detector and was verified by comparing the results to the corresponding measured data. The present model is expected to contribute to developing phosphor detectors worldwide.
Matsuya, Yusuke; Yoshii, Yuji*; Kusumoto, Tamon*; Akamatsu, Ken*; Hirata, Yuho; Sato, Tatsuhiko; Kai, Takeshi
Physics in Medicine & Biology, 69(3), p.035005_1 - 035005_12, 2024/02
Times Cited Count：0 Percentile：0.02(Engineering, Biomedical)Time-dependent yields of chemical products resulted in water radiolysis play a great role in evaluating DNA damage response after exposure to ionizing radiation. Particle and Heavy Ion Transport code System (PHITS) is a general-purpose Monte Carlo simulation code for radiation transport, which allows to determine several atomic interactions such as ionizations and electronic excitations as physical stage. However, a chemical code for simulating products of water radiolysis does not exist in the PHITS package. Here, we developed a chemical simulation code dedicated for the PHITS code, hereafter called PHITS-Chem code, which enables calculating G values of water radiolysis species (OH radical, e
, H
, HO etc) by electron beams. The estimated G values during 1 
s are in agreement with the experimental ones and other simulations. This PHITS-Chem code enables simulating the dynamics in the presence of OH radical scavenger, and is useful for evaluating contributions of direct and indirect effects on DNA damage induction. This code will be included and be available in the future version of PHITS.
Sato, Tatsuhiko; Iwamoto, Yosuke; Hashimoto, Shintaro; Ogawa, Tatsuhiko; Furuta, Takuya; Abe, Shinichiro; Kai, Takeshi; Matsuya, Yusuke; Matsuda, Norihiro; Hirata, Yuho; et al.
Journal of Nuclear Science and Technology, 61(1), p.127 - 135, 2024/01
Times Cited Count：8 Percentile：99.39(Nuclear Science & Technology)The Particle and Heavy Ion Transport code System (PHITS) is a general-purpose Monte Carlo radiation transport code that can simulate the behavior of most particle species with energies up to 1 TeV (per nucleon for ions). Its new version, PHITS3.31, was recently developed and released to the public. In the new version, the compatibility with high-energy nuclear data libraries and the algorithm of the track-structure modes have been improved. In this paper, we summarize the upgraded features of PHITS3.31 with respect to the physics models, utility functions, and application software introduced since the release of PHITS3.02 in 2017.
Tamura, Jun; Kondo, Yasuhiro; Yee-Rendon, B.; Meigo, Shinichiro; Maekawa, Fujio; Kako, Eiji*; Umemori, Kensei*; Sakai, Hiroshi*; Domae, Takeshi*
Journal of Physics; Conference Series, 2687(5), p.052008_1 - 052008_6, 2024/01
S-nuclear magnetic resonance measurementsYoshida, Shogo*; Haga, Yoshinori; Fujii, Takuto*; Nakai, Yusuke*; Mito, Takeshi*; 8 of others*
Journal of the Physical Society of Japan, 93(1), p.013702_1 - 013702_5, 2024/01
Times Cited Count：0 Percentile：0.01(Physics, Multidisciplinary)Tobita, Minoru*; Goto, Katsunori*; Omori, Takeshi*; Osone, Osamu*; Haraga, Tomoko; Aono, Ryuji; Konda, Miki; Tsuchida, Daiki; Mitsukai, Akina; Ishimori, Kenichiro
JAEA-Data/Code 2023-011, 32 Pages, 2023/11
JAEA-Data-Code-2023-011.pdf:0.93MB
Radioactive wastes generated from nuclear research facilities in Japan Atomic Energy Agency are planning to be buried in the near surface disposal field as trench and pit. Therefore, it is required to establish the method to evaluate the radioactivity concentrations of radioactive wastes until the beginning of disposal. In order to contribute to the study of radioactivity concentration evaluation methods for radioactive wastes generated from nuclear research facilities, we collected and analyzed concrete samples generated from JRR-3, JRR-4 and JAERI Reprocessing Test Facility. In this report, we summarized the radioactivity concentrations of 23 radionuclides (
H, 
C, 
Cl, 
Ca, 
Co, 
Ni, 
Sr, 
Nb, 
Ag, 
Cs, 
Ba, 
Eu, 
Eu, 
Ho, 
U, 
U, 
U, Pu, 
Pu, 
Pu, 
Am, 
Am, 
Cm) which were obtained from radiochemical analysis of the samples in fiscal years 2021-2022.
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：0.00(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.
Hirata, Yuho; Kai, Takeshi; Ogawa, Tatsuhiko; Matsuya, Yusuke*; Sato, Tatsuhiko
Japanese Journal of Applied Physics, 62(10), p.106001_1 - 106001_6, 2023/10
Times Cited Count：2 Percentile：66.71(Physics, Applied)Optimization of semiconductor detector design requires theoretical analysis of the process of radiation conversion to carriers (excited electrons) in semiconductor materials. We, therefore, developed an electron track-structure code that can trace an incident electron trajectory down to a few eV and simulate many excited electron productions in semiconductors, named ETSART, and implemented it into PHITS. The accuracy of ETSART was validated by comparing calculated electron ranges in semiconductor materials with the corresponding data recommended in ICRU Report 37 and obtained from another simulation code. The average energy required to produce a single excited electron (epsilon value) is an important value that describes the characteristics of semiconductor detectors. Using ETSART, we computed the epsilon values in various semiconductors and found that the calculated epsilon values cannot be fitted well with a linear model of the band-gap energy. ETSART is expected to be useful for initial and mechanistic evaluations of electron-hole generation in undiscovered materials.
Sato, Tatsuhiko; Matsuya, Yusuke*; Ogawa, Tatsuhiko; Kai, Takeshi; Hirata, Yuho; Tsuda, Shuichi; Parisi, A.*
Physics in Medicine & Biology, 68(15), p.155005_1 - 155005_15, 2023/07
Times Cited Count：2 Percentile：77.68(Engineering, Biomedical)In this study, we improved the microdosimetric function implemented in PHITS using the latest track-structure simulation codes. The improved function is capable of calculating the probability densities of not only the conventional microdosimetric quantities such as lineal energy but also the numbers of ionization events occurred in a target site, the so-called ionization cluster size distribution, for arbitrary site diameters from 3 nm to 1 um. As a new application of the improved function, we calculated the relative biological effectiveness of the single-strand break and double-strand break yields for proton irradiations using the updated PHITS coupled with the simplified DNA damage estimation model, and confirmed its equivalence in accuracy and its superiority in computational time compared to our previously proposed method based on the track-structure simulation.
Yamashita, Takuya; Honda, Takeshi*; Mizokami, Masato*; Nozaki, Kenichiro*; Suzuki, Hiroyuki*; Pellegrini, M.*; Sakai, Takeshi*; Sato, Ikken; Mizokami, Shinya*
Nuclear Technology, 209(6), p.902 - 927, 2023/06
Times Cited Count：2 Percentile：84.55(Nuclear Science & Technology)Kai, Takeshi; Toigawa, Tomohiro; Ukai, Masatoshi*; Fujii, Kentaro*; Watanabe, Ritsuko*; Yokoya, Akinari*
Journal of Chemical Physics, 158(16), p.164103_1 - 164103_8, 2023/04
New insight into water radiolysis and photolysis is indispensable in the dramatic progress of sciences and technologies in various research areas. In the radiation field, reactive hydrated electrons are considerably produced along radiation tracks. Although the formation results from a transient dynamic correlation between ejected electrons and water, the individual mechanisms of electron thermalization, delocalization, and polarization are unknown. Using a dynamic Monte Carlo code, we show herein that the ejected electrons are immediately delocalized by molecular excitations in parallel with phonon polarization and gradually thermalized by momentum transfer with an orientation polarization in a simultaneous manner. Our results show that these mechanisms heavily depend on the intermolecular vibration and rotation modes peculiar to water. We expect our approach to be a powerful technique for connecting physical and chemical processes in various solvents.
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：73.63(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.
-H2AX focus formation assay based on track-structure simulationYachi, Yoshie*; Matsuya, Yusuke*; Yoshii, Yuji*; Fukunaga, Hisanori*; Date, Hiroyuki*; Kai, Takeshi
International Journal of Molecular Sciences (Internet), 24(2), p.1386_1 - 1386_14, 2023/01
Times Cited Count：2 Percentile：66.37(Biochemistry & Molecular Biology)When living cells are irradiated with radiation and complex damage is formed within a few nanometers of DNA, it is believed to induce biological effects such as cell death. In general, complex DNA damage formed in cells can be detected experimentally by fluorescence microscopy, because the area around the damage site emits light like a focus point when a fluorophore is used. However, this detection method has not been able to analyze the degree of complexity of DNA damage. Therefore, in this study, we addressed on the measured focus size and evaluated the degree of complexity of DNA damage using a track structure analysis code. As a result, we found that as DNA damage becomes more complex, the focus size also increases. Our findings are expected to provide a new analytical method for elucidating the initial factors of radiation biological effects.
Ogawa, Tatsuhiko; Hirata, Yuho; Matsuya, Yusuke; Kai, Takeshi
Isotope News, (784), p.13 - 16, 2022/12
Track-structure calculation, a method to simulate every secondary electron production reaction explicitly, has been extensively used as an important techniques in various fields such as radiation biology, material irradiation effect, and radiation detection. However, it requires the dielectric function of the target materials, which is not well known except for liquid water. Therefore we developed a model to perform track-structure calculation based on a systematic formula of secondary electron production cross section and that of stopping power. The model can therefore perform track-structure calculation regardless of the availability of dielectric function measurement data. Stopping range, and energy deposition radial distribution calculated by this model agreed well with the earlier experimental data and calculation by precedent codes. The lineal energy in tissue-equivalent gas calculated by this model agreed with measurement data taken from literature, showing distinct difference from that in liquid water. This model was implemented to PHITS Ver3.25, the general-purpose radiation transport simulation code of JAEA, being distributed to users as the first track-structure calculation model applicable to arbitrary materials available in general-purpose transport code.
Tobita, Minoru*; Konda, Miki; Omori, Takeshi*; Nabatame, Tsutomu*; Onizawa, Takashi*; Kurosawa, Katsuaki*; Haraga, Tomoko; Aono, Ryuji; Mitsukai, Akina; Tsuchida, Daiki; et al.
JAEA-Data/Code 2022-007, 40 Pages, 2022/11
JAEA-Data-Code-2022-007.pdf:1.99MB
Radioactive wastes generated from nuclear research facilities in Japan Atomic Energy Agency are planning to be buried in the near surface disposal field. Therefore, it is required to establish the method to evaluate the radioactivity concentrations of radioactive wastes until the beginning of disposal. In order to contribute to this work, we collected and analyzed concrete, ash, ceramic and brick samples generated from JRR-3, JRR4 and JRTF facilities. In this report, we summarized the radioactivity concentrations of 24 radionuclides (H, C, Cl, Ca, Co, Ni, Sr, Nb, 
Tc, Ag, 
I, Cs, Ba, Eu, Eu, Ho, U, U, Pu, Pu, Pu, Am, Am, Cm) which were obtained from radiochemical analysis of the samples in fiscal years 2020-2021.
atoms (J-PARC E03, E07 and future)Yamamoto, Takeshi; Fujita, Manami; Gogami, Toshiyuki*; Harada, Takeshi*; Hayakawa, Shuhei*; Hosomi, Kenji; Ichikawa, Yudai; Ishikawa, Yuji*; Kamata, K.*; Kanauchi, H.*; et al.
EPJ Web of Conferences, 271, p.03001_1 - 03001_5, 2022/11
atomic X-raysFujita, Manami; Hosomi, Kenji; Ishikawa, Yuji*; Kanauchi, H.*; Koike, Takeshi*; Ogura, Yu*; Tamura, Hirokazu; Tanida, Kiyoshi; Ukai, Mifuyu*; Yamamoto, Takeshi
Nuclear Instruments and Methods in Physics Research A, 1042, p.167439_1 - 167439_9, 2022/11
Times Cited Count：2 Percentile：48.47(Instruments & Instrumentation)