Quantifying uncertainty induced by scattering angle distribution using maximum entropy method

丸山 修平; 山本 章夫*; 遠藤 知弘*

Annals of Nuclear Energy, 205, p.110591_1 - 110591_13, 2024/09

https://doi.org/10.1016/j.anucene.2024.110591

This study developed a new method for evaluating the uncertainty in reactor core/shielding characteristics attributable to the scattering angle distribution, employing a random sampling (RS) technique integrated with continuous energy Monte Carlo (CEMC) calculations. The impact of neutron scattering angle is not negligible in the analysis of fast reactor cores and shielding. Recent advancements have enabled the high-accuracy assessment of nuclear data-induced uncertainty by merging CEMC calculations and the RS technique. Nonetheless, a method to quantify uncertainty due to scattering angle distribution remains unestablished. This study introduces a new approach for uncertainty quantification related to scattering angle distribution in CEMC-RS, utilizing the maximum entropy method. The effectiveness of this method was verified through comparison with results from the classical deterministic uncertainty quantification approach based on generalized perturbation theory. Overall, this method offers a more accurate tool for nuclear engineers and researchers in evaluating and managing uncertainties in reactor design and safety analysis.

Preliminary study of the criticality monitoring method based on the simulation for the activity ratio of short half-life noble-gas fission products from fuel debris

Riyana, E. S.; 奥村 啓介; 坂本 雅洋; 松村 太伊知; 寺島 顕一; 神野 郁夫

Journal of Nuclear Science and Technology, 61(2), p.269 - 276, 2024/02

https://doi.org/10.1080/00223131.2023.2300773

We investigated the possibility of estimating the effective neutron multiplication factor () of the fuel debris inside the canister and primary containment vessel (PCV) of Unit 2 of the Fukushima Daiichi Nuclear Power Station (1F) using remote gas-radioactivity measurement via simulation-based calculations. Our results demonstrate an almost linear correlation between and the Kr-to-Xe activity ratio with respect to various fuel debris compositions. This correlation is maintained regardless of geometries such as the fuel debris canister and the PCV.

Understanding muon diffusion in perovskite oxides below room temperature based on harmonic transition state theory

伊藤 孝; 髭本 亘; 下村 浩一郎*

Physical Review B, 108(22), p.224301_1 - 224301_11, 2023/12

https://doi.org/10.1103/PhysRevB.108.224301

In positive muon spin rotation and relaxation (SR) spectroscopy, positive muons () implanted into solid oxides are conventionally treated as immobile spin-probes at interstitial sites below room temperature. This is because each is thought to be tightly bound to an oxygen atom in the host lattice to form a muonic analogue of the hydroxy group. On the basis of this concept, anomalies in SR spectra observed in oxides have been attributed in most cases to the intrinsic properties of host materials. On the other hand, global diffusion with an activation energy of 0.1~eV has been reported in some chemically-substituted perovskite oxides at cryogenic temperatures, although the reason for the small activation energy despite the formation of the strong O bond has not yet been quantitatively understood. In this study, we investigated interstitial diffusion in the perovskite oxide lattice using KTaO cubic perovskite as a model system. We used the SR method and density functional theory calculations along with the harmonic transition state theory to study this phenomenon both experimentally and theoretically. Experimental activation energies for global diffusion obtained below room temperature were less than a quarter of the calculated classical potential barrier height for a bottleneck transfer path. The reduction in the effective barrier height could be explained by the harmonic transition state theory with a zero-point energy correction; a significant difference in zero-point energies for at the positions in the O bonding equilibrium state and a bond-breaking transition state was the primary cause of the reduction. This suggests that the assumption of immobile in solid oxides is not always satisfied since such a significant decrease in diffusion barrier height can also occur in other oxides.

Local electronic structure of interstitial hydrogen in MgH inferred from muon study

門野 良典*; 平石 雅俊*; 岡部 博孝*; 幸田 章宏*; 伊藤 孝

Journal of Physics; Condensed Matter, 35(28), p.285503_1 - 285503_13, 2023/07

https://doi.org/10.1088/1361-648X/acccc7

Magnesium hydride has great potential as a solid hydrogen (H) storage material because of its high H storage capacity of 7.6 wt%. However, its slow hydrogenation and dehydrogenation kinetics and the high temperature of 300 C required for decomposition are major obstacles to small-scale applications such as automobiles. The local electronic structure of interstitial H in MgH is an important fundamental knowledge in solving this problem, which has been studied mainly based on density functional theory (DFT). However, few experimental studies have been performed to assess the results of DFT calculations. We have therefore introduced muon (Mu) as pseudo-H into MgH and investigated the corresponding interstitial H states by analyzing their electronic and dynamical properties in detail. As a result, we observed multiple Mu states similar to those observed in wide-gap oxides, and found that their electronic states can be attributed to relaxed-excited states associated with donor/acceptor levels predicted by the recently proposed ambipolarity model. This provides an indirect support for the DFT calculations on which the model is based via the donor/acceptor levels. An important implication of the muon results for improved hydrogen kinetics is that dehydrogenation, serving as a reduction for hydrides, stabilises the interstitial H state.

Conformation, hydration, and ligand exchange process of ruthenium nitrosyl complexes in aqueous solution; Free-energy calculations by a combination of molecular-orbital theories and different solvent models

城戸 健太朗; 金子 政志

Journal of Computational Chemistry, 44(4), p.546 - 558, 2023/02

AA2022-0469.pdf:1.33MB

https://doi.org/10.1002/jcc.27021

Distribution of solvent molecules near transition-metal complex is key information to comprehend the functionality, reactivity and so on. However, polarizable continuum solvent models still are the standard and conventional partner of molecular-orbital (MO) calculations in the solution system including transition-metal complex. In this study, we investigate the conformation, hydration structure and ligand substitution reaction between NO and HO in aqueous solution for [Ru(NO)(OH)(NO)] (), [Ru(NO)(OH)(NO)(ONO)] () and [Ru(NO)(OH)(NO)(HO)] () using a combination method of MO theories and a state-of-the-art molecular solvation technique (NI-MC-MOZ-SCF). In the complexes, the treatment is essentially required because except for nitrosyl ligand, a strong hydrogen bond is formed between the ligand and solvent water. These results are complementary to the data previously obtained by N NMR experiment. A dominant species is found in the complex conformers and, as expected, different between the solvent models, which reveals that molecular solvation beyond continuum media treatment are required for a reliable description of solvation near transition-metal complex. In the stability constant evaluation of ligand substitution reaction, similar to the previous reports, an assumption that considers the direct association between the dissociated nitrite anion and complex is useful to obtain a reliable stability constant.

Sensitivity coefficient evaluation of an accelerator-driven system using ROM-Lasso method

方野 量太; 山本 章夫*; 遠藤 知弘*

Nuclear Science and Engineering, 196(10), p.1194 - 1208, 2022/10

https://doi.org/10.1080/00295639.2022.2067447

本研究では、炉心核特性の核反応断面積に対する感度係数を効率的に行うROM-Lasso法を提案した。本手法は、求めたい感度係数ベクトルを、Reduced Order Modeling (ROM)の考えた方に基づき、Active Subspace (AS)と呼ばれる部分空間基底で展開する。その後、各展開係数をランダムサンプリングにより得られる多数の微視的多群断面積摂動セットと炉心核特性を用いたLasso線形回帰によって求める。本手法はForward計算のみ実施するためAdjoint法の適用が困難な場合でも適用が可能である。さらに、ASは感度係数ベクトルをより少ない次元数で再現する実効的な部分空間であり、元の次元数(入力パラメータ数)より大幅に未知数を削減することから、ASを用いないLasso推定と比較し劇的に計算コストを改善する。本論文では検証計算としてADS燃焼計算における感度係数評価を行い、ASを求める具体的な処方を示し、提案手法の適用性を示した。

HTTRの核的パラメータの計算; 2021年度夏期休暇実習報告

五十川 浩希*; 直井 基将*; 山崎 誠司*; Ho, H. Q.; 片山 一成*; 松浦 秀明*; 藤本 望*; 石塚 悦男

JAEA-Technology 2022-015, 18 Pages, 2022/07

JAEA-Technology-2022-015.pdf:1.37MB

2021年度の夏期休暇実習において、HTTRの約10年の長期停止が臨界制御棒位置に与える影響及びMVPによるVHTRC-1炉心の遅発中性子割合の計算について検討した。この結果、長期停止が臨界制御棒位置に与える影響については、燃料内のPu、Am、Pm、Sm、Gdの密度変化が影響して制御棒が4.00.8cm引抜かれること、この計算値が測定値である3.9cmと近い値になることが明らかとなった。また、MVPによる遅発中性子割合の計算精度を確認するためVHTRC-1炉心について計算した結果、測定値を約10%過小評価することが明らかとなった。

Depletion calculation of subcritical system with consideration of spontaneous fission reaction

Riyana, E. S.; 奥村 啓介; 坂本 雅洋; 松村 太伊知; 寺島 顕一

Journal of Nuclear Science and Technology, 59(4), p.424 - 430, 2022/04

https://doi.org/10.1080/00223131.2021.1974970

Modification of the Monte Carlo depletion calculation code OpenMC was performed to enable the depletion calculation of the subcritical neutron multiplying system. With the modified code, it became possible to evaluate the quantity of short half-life fission products from spontaneous and induced fissions in the subcritical system. As a preliminary study, it was applied to the fuel debris storage canister filled with nuclear materials and spontaneous fission nuclides. It was confirmed that the code could successfully provide a quantity of short half-life FPs over time and provide the relationship between the activity ratio of Kr-88 to Xe-135 and effective neutron multiplication factor of the canister.

Decrease of radionuclide sorption in hydrated cement systems by organic ligands; Comparative evaluation using experimental data and thermodynamic calculations for ISA/EDTA-actinide-cement systems

Ochs, M.*; Dolder, F.*; 舘 幸男

Applied Geochemistry, 136, p.105161_1 - 105161_11, 2022/01

https://doi.org/10.1016/j.apgeochem.2021.105161

さまざまな種類の放射性廃棄物や環境中に含まれる有機物は、放射性核種との安定な錯体を形成し、収着による遅延効果を低減させる可能性がある。本研究では、有機配位子が共存するセメントシステムにおける収着低減係数(SRF)を定量化する方法論の適用性を評価する。SRFの推定のための3つの手法、(1)溶解度上昇係数との類似性、(2)熱力学的計算に基づく化学種分布、(3)三元系での収着実測データを組合わせ、代表的な有機配位子(ISAおよびEDTA)および選択された主要な放射性核種(アクチニド)を対象に評価を行った。ここで提案した手法により、評価対象とするシステムに関連する利用可能なデータ等の情報量に応じて、3つのSRFの定量化手法の有効性を評価することが可能である。最も信頼できるSRFは、三元系での収着実測データから導出することができる。そのような直接的な証拠がない状況でSRFを導出する必要がある場合、類推評価や熱力学計算からの推定を行うことになるが、それらの推定には不確実性を伴うことに留意する必要がある。

最近のRPT誌レビュー論文から; PHITSの医学物理計算への応用

古田 琢哉

医学物理, 41(4), P. 194, 2021/12

https://doi.org/10.11323/jjmp.41.4_194

粒子・重イオン輸送計算コードPHITSは、近年における放射線の医学利用の高まりを受けて医学分野での利用例が増大しており、当該分野で有効な計算機能も開発されてきた。このような研究に関係する成果を、2021年にRadiological Physics and Technology誌で発表した「PHITSの医学物理計算への応用」と題するレビュー論文にまとめた。その後、日本医学物理学会の編集委員会より、この論文の内容を国内の関係者へ周知する紹介記事の投稿依頼があった。そこで、レビュー論文で報告したPHITSを利用した医学物理分野での応用例や有益なPHITSの機能、そしてユーザー間の情報交換の目的のために解説したPHITSフォーラムの情報等を日本医学物理学会誌で紹介する。