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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

Dosimetric dependence of ocular structures on eye size and shape for external radiation fields of electrons, photons, and neutrons

Furuta, Takuya; El Basha, D.*; Iyer, S. S. R.*; Correa Alfonso, C. M.*; Bolch, W. E.*

Journal of Radiological Protection, 39(3), p.825 - 837, 2019/09

Despite large variation of human eye, only one computational eye model has been adopted in almost all the radiation transport simulation studies. We thus adopted a new scalable and deformable eye model and studied the radiation exposure by electrons, photons, and neutrons in the standard radiation fields such as AP, PA, RLAT, ROT, by using Monte Carlo radiation transport code PHITS. We computed the radiation exposure for 5 eye models (standard, large, small, myopic, hyperopic) and analyzed influence of absorbed dose in ocular structures on eye size and shape. Dose distribution of electrons is conformal and therefore the absorbed doses in ocular structures depend on the depth location of each ocular structure. We thus found a significant variation of the absorbed doses for each ocular structure for electron exposure due to change of the depth location affected by eye size and shape. On the other hand only small variation was observed for photons and neutrons exposures because of less conformal dose distribution of those particles.

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

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.

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

Evaluation of electronic state of Cs-adsorbed clay minerals by NEXAFS analysis using DFT calculations

Suzuki, Chikashi; Yaita, Tsuyoshi; Suzuki, Shinichi; Pacold, J.*; Altman, A. B.*; Minasian, S. G.*; Tyliszczak, T.*; Shuk, D. K.*; Yoshida, Hiroyuki; Osaka, Masahiko

Journal of Physics and Chemistry of Solids, 127, p.169 - 177, 2019/04

 Percentile:100(Chemistry, Multidisciplinary)

A combined method of NEXAFS measurement and DFT-calculation was employed for Cs evaluation in clay minerals. The Cs M$$_{4,5}$$ NEXAFS spectra of Cs halides were analyzed using the DFT-calculations, and were well reproduced by incorporating the core-hole strength. The Cs M$$_{4,5}$$ NEXAFS spectrum of clay minerals was well-reproduced by the DFT-calculations including the major transitions and tail structures with the established method. The further evaluation of this spectrum by charge density suggests that these major transitions and the tail structures likely reflect bonding states and local environments around the Cs atoms. Comparison of electronic states of Cs in the clay mineral with those in the Cs halides by DFT-calculations has shown that the interaction between Cs and the nearest-neighbor atom is largest in the clay mineral, because the energy level of Cs-5s and 5p is closer to that of O-2s and 2p than the s and p orbitals of other alkali metal and alkali earth metal elements.

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

JAEA-Review-2018-018.pdf:34.23MB

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

JAEA-Evaluation-2018-002.pdf:1.09MB

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

Numerical study on the potential of cavitation damage in a lead-bismuth eutectic spallation target

Wan, T.; Naoe, Takashi; Kogawa, Hiroyuki; Futakawa, Masatoshi; Obayashi, Hironari; Sasa, Toshinobu

Materials, 12(4), p.681_1 - 681_15, 2019/02

Journal Articles

Primary radiation damage; A Review of current understanding and models

Nordlund, K.*; Zinkle, S. J.*; Sand, A. E.*; Granberg, F.*; Averback, R. S.*; Stoller, R. E.*; Suzudo, Tomoaki; Malerba, L.*; Banhart, F.*; Weber, W. J.*; et al.

Journal of Nuclear Materials, 512, p.450 - 479, 2018/12

 Times Cited Count:5 Percentile:40.87(Materials Science, Multidisciplinary)

Scientific understanding of any kind of radiation effects starts from the primary damage. We consider the extensive experimental and computer simulation studies that have been performed over the past several decades on what the nature of the primary damage is. We review both the production of crystallographic or topological defects in materials as well as radiation mixing, i.e. the process where atoms in perfect crystallographic positions exchange positions with other ones in non-defective positions. We also consider the recent effort to provide alternatives to the current international standard for quantifying this energetic particle damage, the Norgett-Robinson-Torrens displacements per atom (NRT-dpa) model for metals. We present in detail new complementary displacement production estimators ("athermal recombination corrected dpa": arc-dpa) and atomic mixing ("replacements per atom": rpa) functions that extend the NRT-dpa, and discuss their advantages and limitations.

Journal Articles

Coupled analysis of fuel debris distribution and recriticality by both multiphase/multicomponent flow and continuous energy neutron transport Monte Carlo simulations

Yamashita, Susumu; Tada, Kenichi; Yoshida, Hiroyuki; Suyama, Kenya

Nippon Genshiryoku Gakkai Wabun Rombunshi, 17(3/4), p.99 - 105, 2018/12

In order to reveal melt relocation behaviors of core internals phenomenologically and to reduce the uncertainties of the melt relocation analysis in existing SA analysis codes, in JAEA, the numerical simulation code for melt relocation and accumulation behaviors based on computational fluid dynamics named JUPITER has been developed. In this paper, to consider the estimation method for fuel debris composition and its re-criticality, we performed the melt accumulating and spreading simulation to the pedestal region by JUPITER and also performed re-criticality analysis by Monte Carlo Codes for Neutron Transport Calculations based on Continuous Energy and Multi-group Methods (MVP) using detailed fuel debris composition data obtained by JUPITER. From the coupled analysis on fuel debris distribution by JUPITER and MVP, we had prospects for a detailed possibility of re-criticality of fuel debris with detailed fuel debris distribution.

Journal Articles

Visiting Professor's Research Division

Nakajima, Norihiro; Aoki, Keiko*

Tokyo Daigaku Jinkobutsu Kogaku Kenkyu Senta 2017-Nendo Kenkyu Nempo, p.51 - 53, 84, 2018/12

Visiting professors research division in the Research into Artifacts, Center for Engineering (RACE) has been conducting research collaboration in Socio-Artifactology and Human-Artifactology, in order to establish the methodology of the fusion research in sociology and science for artifacts engineering for the third era activity of RACE. The division decided to observe how the methodology works in applications with social experiments and numerical experiments for 2017.

Journal Articles

Development of numerical simulation method for small particles behavior in two-phase flow by combining interface and Lagrangian particle tracking methods

Yoshida, Hiroyuki; Uesawa, Shinichiro; Horiguchi, Naoki; Miyahara, Naoya; Ose, Yasuo*

Proceedings of 11th Korea-Japan Symposium on Nuclear Thermal Hydraulics and Safety (NTHAS-11) (Internet), 6 Pages, 2018/11

Journal Articles

Numerical simulation of thermal hydraulics around a beam window in accelerator-driven system

Yamashita, Susumu; Yoshida, Hiroyuki

Proceedings of 11th Korea-Japan Symposium on Nuclear Thermal Hydraulics and Safety (NTHAS-11) (Internet), 5 Pages, 2018/11

To investigate detailed flow behaviors around the beam window of accelerator driven system (ADS), large scale simulation for unsteady thermal hydraulics around the beam window was performed using JUPITER. The input data, such as the beam window and nozzle, is designed as accurate as possible using the computer aided design software. As a result, the flow pattern around the beam window is quite different from previous results in which the steady flow is assumed. The flow pattern of the Lead-Bismuth Eutectic around the beam window and the exit of the nozzle were very complicated. According to complicated flow around those structures, the temperature distribution on the beam window is also complicated. Thus, it is confirmed that the complicated flow around structures will affect to the temperature distribution in the structures and the effect of flow field on the temperature must be evaluated.

Journal Articles

Establishment of a novel detection system for measuring primary knock-on atoms

Tsai, P.-E.; Iwamoto, Yosuke; Hagiwara, Masayuki*; Sato, Tatsuhiko; Ogawa, Tatsuhiko; Satoh, Daiki; Abe, Shinichiro; Ito, Masatoshi*; Watabe, Hiroshi*

Proceedings of 2017 IEEE Nuclear Science Symposium and Medical Imaging Conference (NSS/MIC 2017) (Internet), 3 Pages, 2018/11

The energy spectra of primary knock-on atoms (PKAs) are essential for radiation damage assessment in design of accelerator facilities. However up to date the experimental data are still limited, due to the poor mass resolution and the high measurement threshold energies in the conventional setup of nuclear physics experiments using solid state detectors, which are typically above a few MeV/nucleon. In this study, a novel detection system consisting of two time detectors and one dE-E energy detector is proposed and being constructed to measure the PKA spectra. The system and detector design was based on Monte Carlo simulations by using the PHITS code. The PHITS simulations show that the system is able to distinguish the PKA isotopes above $$sim$$0.2-0.3 MeV/nucleon for A=20$$sim$$30 amu; the PKA mass identification thresholds decrease to $$<$$0.1 MeV/nucleon for PKAs lighter than 20 amu. The detection system will be tested in the summer of 2017, and the test results will be presented at the conference.

Journal Articles

Communication Reduced Multi-time-step Algorithm for Real-time Wind Simulation on GPU-based Supercomputers

Onodera, Naoyuki; Idomura, Yasuhiro; Yussuf, A.*; Shimokawabe, Takashi*

Proceedings of 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA 2018) (Internet), p.9 - 16, 2018/11

We develop a communication reduced multi-time- step (CRMT) algorithm for a Lattice Boltzmann method (LBM) based on a block-structured adaptive mesh refinement (AMR). This algorithm is based on the temporal blocking method, and can improve computational efficiency by replacing a communication bottleneck with additional computation. The proposed method is implemented on an extreme scale airflow simulation code CityLBM, and its impact on the scalability is tested on GPU based supercomputers, TSUBAME and Reedbush. Thanks to the CRMT algorithm, the communication cost is reduced by $$sim 64%$$, and weak and strong scalings are improved up to $$sim 200$$ GPUs. The obtained performance indicates that real time airflow simulations for about 2km square area with the wind speed of $$5m/s$$ is feasible using 1m resolution.

Journal Articles

Communication avoiding multigrid preconditioned conjugate gradient method for extreme scale multiphase CFD simulations

Idomura, Yasuhiro; Ina, Takuya*; Yamashita, Susumu; Onodera, Naoyuki; Yamada, Susumu; Imamura, Toshiyuki*

Proceedings of 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (ScalA 2018) (Internet), p.17 - 24, 2018/11

A communication avoiding (CA) multigrid preconditioned conjugate gradient method (CAMGCG) is applied to the pressure Poisson equation in a multiphase CFD code JUPITER, and its computational performance and convergence property are compared against CA Krylov methods. In the JUPITER code, the CAMGCG solver has robust convergence properties regardless of the problem size, and shows both communication reduction and convergence improvement, leading to higher performance gain than CA Krylov solvers, which achieve only the former. The CAMGCG solver is applied to extreme scale multiphase CFD simulations with $$sim 90$$ billion DOFs, and it is shown that compared with a preconditioned CG solver, the number of iterations is reduced to $$sim 1/800$$, and $$sim 11.6times$$ speedup is achieved with keeping excellent strong scaling up to 8,000 nodes on the Oakforest-PACS.

Journal Articles

Numerical study on effect of nucleation site density on behavior of bubble coalescence by using CMFD simulation code TPFIT

Ono, Ayako; Suzuki, Takayuki*; Yoshida, Hiroyuki

Proceedings of 12th International Topical Meeting on Nuclear Reactor Thermal-Hydraulics, Operation and Safety (NUTHOS-12) (USB Flash Drive), 9 Pages, 2018/10

The mechanism of Critical Heat Flux (CHF) remains to be clarified, even though it is important to evaluate the CHF for super high heat flux components such as light water reactors (LWRs). Some theoretical models to predict the CHF is proposed so far. A macrolayer formation model which is proposed in order to predict the CHF based on the macrolayer dryout model. In this model, it is assumed that the liquid is captured inside vapor mass at coalescence. In this study, the verification of the assumption of a macrolayer formation model by the numerical simulation of CMFD code, TPFIT, from the view point of hydrodynamics.

631 (Records 1-20 displayed on this page)