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Kim, M.; Malins, A.; Sakuma, Kazuyuki; Kitamura, Akihiro; Machida, Masahiko; Hasegawa, Yukihiro*; Yanagi, Hideaki*
Isotope News, (765), p.30 - 33, 2019/10
Here we outline a system for generating three dimensional models of urban and rural areas in Fukushima Prefecture. The 
Cs and 
Cs radioactivity distribution can be set flexibly across the different components of the model. The models incorporate realistic representations of local buildings, individual conifer and broadleaf trees, and the topography of the land surface. The system is demonstrated by modelling a suburban area 4 km from the Fukushima Daiichi Nuclear Power Plant that has yet to be decontaminated. Air dose rates calculated in PHITS were correlated with measurements taken across the site in a car-borne survey.
, K, and Na in gas and aqueous phasesSuno, Hiroya; Machida, Masahiko
Chemical Physics Letters, 730, p.26 - 31, 2019/09
We perform quantum chemical calculations for the Cs, K, and Na complexes of norbadione A (NBA), a pigment molecule in mushrooms known to accumulate Cs. A numerical two-step approach, by Ota 
, is employed to examine its alkali-metal-cation complexation selectivity in aqueous solutions. Applying it to the neutral, di- and tetra-deprotonated NBAs, we confirm that the complexation selectivity on Cs emerges only in high pHs, in which the di-protonated NBA dominates, in agreement with experimental results. This is the first demonstration of the approach for a biological molecule whose selectivity is known to be anomalous.
U
O
Itakura, Mitsuhiro; Nakamura, Hiroki; Kitagaki, Toru; Hoshino, Takanori; Machida, Masahiko
Journal of Nuclear Science and Technology, 56(9-10), p.915 - 921, 2019/09
To elucidate the mechanical properties of fuel debris inside the Fukushima Daiichi Nuclear Power Plant, we use first-principles calculations to evaluate mechanical properties of cubic Zr
UO
, which is a main component of the fuel debris. We focus on the dependence of mechanical properties on the fraction x of zirconium, compare our results with recent experiment of simulated debris, in which dependences of elastic moduli and fracture toughness on the ZrO content showed deviation from a simple linear relation. We show that elastic moduli drop at around x=0.25 and increase again for larger values of x, as has been observed in experiments. The reason of the drop is a softening owing to disordered atomistic structures induced by the solute zirconium atoms. We also find that stress-strain curves for the x=0.125 case show marked hysteresis owing to the existence of many meta-stable states. We show that this hysteresis leads to slightly increased fracture toughness, but it is not enough to account for the significant increase of fracture toughness observed in experiments.
Nagao, Fumiya; Niizato, Tadafumi; Sasaki, Yoshito; Ito, Satomi; Watanabe, Takayoshi; Dohi, Terumi; Nakanishi, Takahiro; Sakuma, Kazuyuki; Hagiwara, Hiroki; Funaki, Hironori; et al.
JAEA-Research 2019-002, 235 Pages, 2019/08
JAEA-Research-2019-002.pdf:21.04MB
The accident of the Fukushima Daiichi Nuclear Power Station (hereinafter referred to 1F), Tokyo Electric Power Company Holdings, Inc. occurred due to the Great East Japan Earthquake, Sanriku offshore earthquake, of 9.0 magnitude and the accompanying tsunami. As a result, large amount of radioactive materials was released into the environment. Under these circumstances, JAEA has been conducting Long-term Environmental Dynamics Research concerning radioactive materials released in environment, especially migration behavior of radioactive cesium since November 2012. This report is a summary of the research results that have been obtained in environmental dynamics research conducted by JAEA in Fukushima Prefecture.
Odtsetseg, M.; Iwatsuki, Jin; Tanaka, Nobuyuki; Noguchi, Hiroki; Kamiji, Yu; Ioka, Ikuo; Kubo, Shinji; Nomura, Mikihiro*; Yamaki, Tetsuya*; Sawada, Shinichi*; et al.
International Journal of Hydrogen Energy, 44(35), p.19141 - 19152, 2019/07
Liu, X.; Machida, Masahiko; Kurikami, Hiroshi; Kitamura, Akihiro
Journal of Environmental Radioactivity, 203, p.135 - 146, 2019/07
In order to simulate the long-term migration and distribution of radiocesium after the Fukushima accident, a numerical model, Soil and Cesium Transport (SACT) based on universal soil loss equation (USLE), has been developed in previous studies. Although the SACT model's results on radiocesium discharge in 2011 are in reasonable agreement with field measurements, it fails to capture the sharp decrease of radiocesium flux in subsequent years, especially in the case of Abukuma River. We therefore have improved SACT by implementing the vertical migration and fixation of radiocesium in soil. For validation purpose, the annual average radiocesium concentration in sediments discharged from Abukuma River has been evaluated from measurement data. New model achieved much better agreement with the measurement results without parameter tuning.
Fedkin, M. V.*; Shin, Y. K.*; Dasgupta, N.*; Yeon, J.*; Zhang, W.*; van Duin, D.*; Van Duin, A. C. T.*; Mori, Kento*; Fujiwara, Atsushi*; Machida, Masahiko; et al.
Journal of Physical Chemistry A, 123(10), p.2125 - 2141, 2019/03
Percentile：100(Chemistry, Physical)no abstracts in English
Chang, Y. L.*; Sasaki, Takehiko*; Ribas-Ari
o, J.*; Machida, Masahiko; Shiga, Motoyuki
Journal of Physical Chemistry B, 123(7), p.1662 - 1671, 2019/02
Dehydration of biomass-derived polyalcohols has recently drawn attention in green chemistry as a prototype of selective reactions controllable in hot water or hot carbonated water, without any use of organic solvents or metal catalysts. Here, we report a free-energy analysis based on first-principles metadynamics and blue-moon ensemble simulations to understand the mechanism of competing intramolecular dehydration reactions of 1,2,5-pentanetriol in hot acidic water. The simulations consistently predict that the most dominant mechanism is the proton-assisted S
2 process, where the protonation of the hydroxyl group by water and the C-O bond breaking and formation occur in a single step. The detailed mechanism found from the simulations shows how the reaction paths are selective in hot water and why the reaction rates are accelerated in acidic environments, thus giving a clear explanation of experimental findings for a broad class of competing dehydration processes of polyalcohols.
Malins, A.; Kurikami, Hiroshi; Kitamura, Akihiro; Machida, Masahiko
Remediation Measures for Radioactively Contaminated Areas, p.259 - 272, 2019/00
Okumura, Masahiko; Kerisit, S.*; Bourg, I. C.*; Lammers, L. N.*; Ikeda, Takashi*; Sassi, M.*; Rosso, K. M.*; Machida, Masahiko
Journal of Environmental Radioactivity, 189, p.135 - 145, 2018/09
Times Cited Count：3 Percentile：25.55(Environmental Sciences)no abstracts in English
Sakuma, Kazuyuki; Niizato, Tadafumi; Kim, M.; Malins, A.; Machida, Masahiko; Yoshimura, Kazuya; Kurikami, Hiroshi; Kitamura, Akihiro; Hosomi, Masaaki*
Kankyo Hoshano Josen Gakkai-Shi, 6(3), p.145 - 152, 2018/09
We simulated air dose rates using PHITS to consider how the partitioning of radiocesium between the forest canopy, litter layer and soil layer affected air dose rates by perturbing the radiocesium source distribution between different simulations. Transferring radiocesium from the canopy to the litter layer did not affect air dose rates at 1 m above the ground when setting up the simulation with a radiocesium distribution measured in October 2015. This is because there was almost no radiocesium in the canopy at that time. However air dose rates tended to be high near the canopy, and above the canopy up to 200 m altitude, when the simulations were initiated using source distribution data applicable for August-September 2011, due to the larger amount of radiocesium in the canopy at that time. Transferring the radiocesium from the canopy to the litter layer in this case was associated with a three times increase in the air dose rate at 1 m, as the average distance between radiocesium in the forest and 1 m above the ground was shortened. In both cases radiocesium transfer from the litter layer to the underlying soil was associated with a one third to 50% reduction in air dose rates at 1 m, due to the self-shielding effect of soil.
AsIkeda, Shugo*; Tsuchiya, Yu*; Zhang, X.-W.*; Kishimoto, Shunji*; Kikegawa, Takumi*; Yoda, Yoshitaka*; Nakamura, Hiroki; Machida, Masahiko; Glasbrenner, J.*; Kobayashi, Hisao*
Physical Review B, 98(10), p.100502_1 - 100502_6, 2018/09
Percentile：100(Materials Science, Multidisciplinary)The interplay between magnetism and superconductivity is one of important subjects to investigate the pairing mechanism in novel superconductors. We have found new coexistence between an antiferromagnetic order in the Fe sublattice and superconductivity of the FeAs-based EuFeAs superconductor in the pressure range from 2.4 to 3.0 GPa by 
Fe nuclear forward scattering (NFS) using a single crystal sample. The magnetic state in the Fe sublattice changes to a new antiferromagnetic one with superconductivity from a stripe-type antiferromagnetic one observed in normal conducting state at 2.7 GPa. Below the superconducting transition temperature, the temperature dependence of Fe NFS spectra reveals that the new antiferromagnetic order develops with the superconductivity. This non-trivial coupling of two ordered states in EuFeAs under pressure demonstrates a new and intriguing relationship between magnetism and superconductivity in Fe-based superconductors.
Kim, M.; Malins, A.; Sakuma, Kazuyuki; Kitamura, Akihiro; Machida, Masahiko; Hasegawa, Yukihiro*; Yanagi, Hideaki*
RIST News, (64), p.3 - 16, 2018/09
To improve the accuracy of simulations for air dose rates over fallout contaminated areas, the distribution of the radionuclides within the environment should be modelled realistically, e.g. considering differences in radioactivity levels between agricultural land, urban surfaces, and forest compartments. Moreover simulations should model the shielding of 
rays by buildings, trees and land topography. Here we outline a system for generating three dimensional models of urban and rural areas in Fukushima Prefecture. The Cs and Cs radioactivity distribution can be set flexibly across the different components of the model. The models incorporate realistic representations of local buildings, based on nine common Japanese designs, individual conifer and broadleaf trees, and the topography of the land surface. Models are generated from Digital Elevation Model (DEM) and Digital Surface Model (DSM) datasets, and refined by users assisted with ortho-photographs of target sites. Completed models are exported from the system in a format suitable for the Particle and Heavy Ion Transport code System (PHITS) for the calculation of air dose rates and other radiological quantities. The system is demonstrated by modelling a suburban area 4 km from the Fukushima Daiichi Nuclear Power Plant that has yet to be decontaminated. Air dose rates calculated in PHITS were correlated with measurements taken across the site in a car-borne survey.
Machida, Masahiko; Kato, Koichiro*; Shiga, Motoyuki
Journal of Chemical Physics, 148(10), p.102324_1 - 102324_11, 2018/03
Times Cited Count：5 Percentile：10.33(Chemistry, Physical)The isotopologs of liquid water, HO, DO, and TO, are studied systematically by first principles PIMD simulations, in which the whole entity of the electrons and nuclei are treated quantum mechanically. The simulation results are in reasonable agreement with available experimental data on isotope effects, in particular, on the peak shift in the radial distributions of HO and DO and the shift in the evaporation energies. It is found that, due to differences in nuclear quantum effects, the H atoms in the OH bonds more easily access the dissociative region up to the hydrogen bond center than the D (T) atoms in the OD (OT) bonds. The accuracy and limitation in the use of the current density-functional-theory-based first principles PIMD simulations are also discussed. It is argued that the inclusion of the dispersion correction or relevant improvements in the density functionals are required for the quantitative estimation of isotope effects.
Yamada, Susumu; Imamura, Toshiyuki*; Machida, Masahiko
Lecture Notes in Computer Science 10776, p.243 - 256, 2018/00
no abstracts in English
Yamada, Susumu; Imamura, Toshiyuki*; Machida, Masahiko
Parallel Computing is Everywhere, p.27 - 36, 2018/00
no abstracts in English
Sassi, M.*; Rosso, K. M.*; Okumura, Masahiko; Machida, Masahiko
Clays and Clay Minerals, 65(5), p.371 - 375, 2017/11
Times Cited Count：1 Percentile：17.45(Chemistry, Physical)no abstracts in English
Otosaka, Shigeyoshi; Kobayashi, Takuya; Machida, Masahiko
Nippon Genshiryoku Gakkai-Shi, 59(11), p.659 - 663, 2017/11
It is estimated that about 70% of radiocesium released to the environment by the Fukushima Daiichi nuclear accident was carried to the ocean. In addition to monitoring surveys by the government, oceanographic research by many institutions has revealed the distribution and behavior of the accident-derived radiocesium in the ocean. Numerical simulations are efficiently used in such oceanographic investigations, and further improvements are being made based on findings newly obtained after the accident. In this paper, we review the abundance and behavior of radiocesium in the coastal area of Fukushima, deepen the scientific understanding of the current situation of environmental restoration, and explain the issues to be addressed in the future.
Sassi, M.*; Okumura, Masahiko; Machida, Masahiko; Rosso, K. M.*
Physical Chemistry Chemical Physics, 19(39), p.27007 - 27014, 2017/10
Times Cited Count：3 Percentile：56.16(Chemistry, Physical)no abstracts in English
Malins, A.; Machida, Masahiko; Niita, Koji*
EPJ Web of Conferences (Internet), 153, p.06001_1 - 06001_9, 2017/09
Percentile：100