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Journal Articles

Research and development behind a computation system for 3D distributions of air dose rates in the environment; Estimating environmental radiation doses using PHITS together with remote sensing data

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 $$^{134}$$Cs and $$^{137}$$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.

Journal Articles

Quantum chemical calculations for the norbadione A complexes with Cs$$^+$$, K$$^+$$, and Na$$^+$$ in gas and aqueous phases

Suno, 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 $textit{et al.}$, 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.

Journal Articles

Screw dislocation-spherical void interactions in fcc metals and their dependence on stacking fault energy

Hayakawa, Sho*; Doihara, Kohei*; Okita, Taira*; Itakura, Mitsuhiro; Aichi, Masaatsu*; Suzuki, Katsuyuki*

Journal of Materials Science, 54(17), p.11509 - 11525, 2019/09

Journal Articles

First-principles calculation of mechanical properties of simulated debris Zr$$_x$$U$$_{1-x}$$O$$_2$$

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$$_{x}$$U$$_{1-x}$$O$$_{2}$$, 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$$_{2}$$ 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.

Journal Articles

Atomistic simulations for the effects of stacking fault energy on defect formations by displacement cascades in FCC metals under Poisson's deformation

Hayakawa, Sho*; Okita, Taira*; Itakura, Mitsuhiro; Kawabata, Tomoya*; Suzuki, Katsuyuki*

Journal of Materials Science, 54(16), p.11096 - 11110, 2019/08

Journal Articles

Analyzing the cross slip motion of screw dislocations at finite temperatures in body-centered-cubic metals; Molecular statics and dynamics studies

Suzudo, Tomoaki; Onitsuka, Takashi*; Fukumoto, Kenichi*

Modelling and Simulation in Materials Science and Engineering, 27(6), p.064001_1 - 064001_15, 2019/08

Plasticity of body-centered-cubic (BCC) metals at low temperatures is determined by screw dislocation kinetics. Because the core of screw dislocation in these metals has non-planar structure, its motion is complex and unpredictable. For example, although density functional theory (DFT) predicts slip on a { 110 } plane, the actual slip plane at elevated temperatures departs from the prediction, its mechanism having been a mystery for decades. Here we conduct a series of molecular dynamics simulations to track the screw dislocation motion and successfully reproduced the transition of the slip plane. We then devised an algorithm to scrutinize the activation of dislocation jump over the Peierls barrier and discovered the possible origin of this unexpected phenomenon, i.e., a large fluctuation leads to the kink-pair nucleation for the cross-slip jump without transition of dislocation core structure.

Journal Articles

Long-term simulations of radiocesium discharge in watershed with improved radiocesium wash-off model; Applying the model to Abukuma River basin of Fukushima

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.

Journal Articles

Unraveling anomalous isotope effect on hydrogen diffusivities in fcc metals from first principles including nuclear quantum effects

Kimizuka, Hajime*; Ogata, Shigenobu*; Shiga, Motoyuki

Physical Review B, 100(2), p.024104_1 - 024104_9, 2019/07

The behavior of H isotopes in crystals is a fundamental and recurrent theme in materials physics. Especially, the information on H diffusion over a wide temperature range provides a critical insight into the quantum mechanical nature of the subject; however, this is not yet fully explored. From state-of-the-art ab initio calculations to treat both electrons and nuclei quantum mechanically, we found that the temperature dependence of H isotope diffusivities in face-centered-cubic (fcc) Pd has an unconventional "reversed S" shape on Arrhenius plots. Such irregular behavior is ascribed to the competition between different nuclear quantum effects with different temperature and mass dependencies, which leads to a peculiar situation, where the heavier tritium ($$^3$$H) diffuses faster than the lighter protium ($$^1$$H) in the limited temperature range of 80 - 400 K. This unveils the mechanism of anomalous crossovers between the normal and reversed isotope effects observed in the experiments at high and low temperatures.

JAEA Reports

Construction of thin-client system with hosted desktop infrastructure

Yashiro, Shigeo; Shoji, Makoto; Ueno, Tokio; Ueno, Asuka

JAEA-Testing 2019-001, 28 Pages, 2019/06


Center for Computational Science & e-Systems of Japan Atomic Energy Agency, provides an environment for using PCs with thin client systems to our organization's officers, operation management organization, common business organization, base management department, and offices for each research and development department. Supports the efficient and smooth implementation of our decision-making, core operations and related tasks. This report is the characteristics and construction policy (basic requirements) of the thin client system and hardware newly obtained in the subsequent operation, which were arranged and examined on the introduction of the existing thin client system updated in October 2017. It is a summary of the results, findings, etc. of the occupied thin client system.

Journal Articles

Smooth self-energy in the exact-diagonalization-based dynamical mean-field theory; Intermediate-representation filtering approach

Nagai, Yuki; Shinaoka, Hiroshi*

Journal of the Physical Society of Japan, 88(6), p.064004_1 - 064004_5, 2019/06

no abstracts in English

Journal Articles

Exascale simulations of fusion plasmas

Idomura, Yasuhiro; Watanabe, Tomohiko*; Todo, Yasushi*

Shimyureshon, 38(2), p.79 - 86, 2019/06

We promote the research and development of exascale fusion plasma simulations on Post-K towards estimation and prediction of core plasma performance, and exploration of improved operation scenarios on the next generation fusion experimental reactor ITER. In this paper, we review developed exascale simulation technologies and outcomes from validation studies on existing experimental devices, and discuss perspectives on exascale fusion plasma simulations on Post-K.

JAEA Reports

Technical report on the development of finance and contract information system Ver.4

Kimura, Hideo; Hikasa, Naoki*; Kugenuma, Yuji*; Doi, Toshiharu*; Kikuchi, Yoshitaka*

JAEA-Technology 2019-004, 25 Pages, 2019/05


JAEA has developed the "Financial and contract information system" for effective and efficient accomplishment of the mission-critical tasks. Because the development of the next system was necessary with the end in the support time limit of the current system, we carried out the development of the next system in 2018. While the addition of the electronic approval function or the adoption of the latest package software largely performed a functional enhancement until now by applying distributed systems construction technique based on the separation procurement that we devised progressively, in development, we extremely realized procurement with the low cost.

Journal Articles

Quasiparticle bound states around fractional vortices in $$s$$-wave superconductor

Nagai, Yuki; Kato, Yusuke*

Journal of the Physical Society of Japan, 88(5), p.054707_1 - 054707_8, 2019/05

no abstracts in English

Journal Articles

Synergy of turbulent and neoclassical transport through poloidal convective cells

Asahi, Yuichi*; Grandgirard, V.*; Sarazin, Y.*; Donnel, P.*; Garbet, X.*; Idomura, Yasuhiro; Dif-Pradalier, G.*; Latu, G.*

Plasma Physics and Controlled Fusion, 61(6), p.065015_1 - 065015_15, 2019/05


The role of poloidal convective cells on transport processes is studied with the full-F gyrokinetic code GYSELA. For this purpose, we apply a numerical filter to convective cells and compare the simulation results with and without the filter. The energy flux driven by the magnetic drifts turns out to be reduced by a factor of about 2 once the numerical filter is applied. A careful analysis reveals that the frequency spectrum of the convective cells is well-correlated with that of the turbulent Reynolds stress tensor, giving credit to their turbulence-driven origin. The impact of convective cells can be interpreted as a synergy between turbulence and neoclassical dynamics.

Journal Articles

Development of the ReaxFF methodology for electrolyte-water systems

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

JAEA Reports

Summaries of research and development activities by using supercomputer system of JAEA in FY2017; April 1, 2017 - March 31, 2018

Information Technology Systems' Management and Operating Office

JAEA-Review 2018-018, 167 Pages, 2019/02


Japan Atomic Energy Agency (JAEA) conducts research and development (R&D) in various fields related to nuclear power and utilizes computational science and technology in many activities. As shown in the fact that about 20 percent of papers published by JAEA are concerned with R&D using computational science, the supercomputer system of JAEA has become an important infrastructure to support computational science and technology. In FY2017, the system was used for R&D aiming to restore Fukushima (environmental recovery and nuclear installation decommissioning) as a priority issue, and for JAEA's major projects such as R&D of fast reactor cycle technology, research for safety improvement in the field of nuclear energy, and basic nuclear science and engineering research. This report presents a great number of R&D results accomplished by using the system in FY2017, as well as user support, operational records and overviews of the system, and so on.

JAEA Reports

Review of research on advanced computational science in FY2017

Center for Computational Science & e-Systems

JAEA-Evaluation 2018-002, 32 Pages, 2019/02


Research on advanced computational science for nuclear applications, based on "Plan to Achieve Medium to Long-term Objectives of the Japan Atomic Energy Agency (Medium to Long-term Plan)", has been performed at Center for Computational Science & e-Systems (CCSE), Japan Atomic Energy Agency. CCSE established the committee consisting outside experts and authorities which does research evaluation and advices for the assistance of the research and development. This report summarizes the followings. (1) Results of the R&D performed at CCSE in FY 2017 (April 1st, 2017 - March 31st, 2018), (2) Results of the evaluation on the R&D by the committee in FY 2017

Journal Articles

Implementation of a gyrokinetic collision operator with an implicit time integration scheme and its computational performance

Maeyama, Shinya*; Watanabe, Tomohiko*; Idomura, Yasuhiro; Nakata, Motoki*; Nunami, Masanori*

Computer Physics Communications, 235, p.9 - 15, 2019/02

 Percentile:100(Computer Science, Interdisciplinary Applications)

We have implemented the Sugama collision operator in the gyrokinetic Vlasov simulation code, GKV, with an implicit time-integration scheme. The new method is versatile and independent of the details of the linearized collision operator, by means of an operator splitting, an implicit time integrator, and an iterative Krylov subspace solver. Numerical tests demonstrate stable computation over the time step size restricted by the collision term. An efficient implementation for parallel computation on distributed memory systems is realized by using the data transpose communication, which makes the iterative solver free from inter-node communications during iteration. Consequently, the present approach achieves enhancement of computational efficiency and reduction of computational time to solution simultaneously, and significantly accelerates the total performance of the application.

Journal Articles

Abnormally enhanced diamagnetism in Al-Zn-Mg alloys

Nishimura, Katsuhiko*; Matsuda, Kenji*; Lee, S.*; Nunomura, Norio*; Shimano, Tomoki*; Bendo, A.*; Watanabe, Katsumi*; Tsuchiya, Taiki*; Namiki, Takahiro*; Toda, Hiroyuki*; et al.

Journal of Alloys and Compounds, 774, p.405 - 409, 2019/02

 Percentile:100(Chemistry, Physical)

Journal Articles

Understanding competition of polyalcohol dehydration reactions in hot water

Chang, Y. L.*; Sasaki, Takehiko*; Ribas-Ari$~n$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$$_{rm N}$$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.

2357 (Records 1-20 displayed on this page)