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Flow-electrode CDI removes the uncharged Ca-UO$$_{2}$$-CO$$_{3}$$ ternary complex from brackish potable groundwater; Complex dissociation, transport, and sorption

Ma, J.*; Zhang, Y.*; Collins, R. N.*; Tsarev, S.*; 青柳 登; Kinsela, A. S.*; Jones, A. M.*; Waite, T. D.*

Environmental Science & Technology, 53(5), p.2739 - 2747, 2019/03

 パーセンタイル:100(Engineering, Environmental)

Unacceptably high uranium concentrations in decentralized and remote potable groundwater resources, especially those of high hardness, are a common worldwide problem. The complexation of alkali earth metals, carbonate and uranium(VI) results in the formation of thermodynamically stable ternary aqueous species that are predominantly neutrally-charged. The removal of the uncharged (non-adsorbing) complexes is a problematic issue for many water treatment technologies. As such, we have evaluated the efficacy of a recently-developed electrochemical technology, termed flow-electrode capacitive deionization (FCDI), to treat a synthetic groundwater, the composition of which is comparable to groundwater resources in the Northern Territory, Australia. Theoretical calculations and time-resolved laser fluorescence spectroscopy analyses confirmed that the complex was the primary aqueous species followed. Results under different operating conditions demonstrated that FCDI is versatile in reducing uranium concentrations to $$<$$ 10 $$mu$$g L$$^{-1}$$ with low electrical consumption (e.g. $$sim$$ 0.1 kWh m$$^{-3}$$). It is concluded that the capability of FCDI to remove uranium under these common conditions depends on the dissociation kinetics of the complex in the electrical field.


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.*; 森 健人*; 藤原 敦志*; 町田 昌彦; et al.

Journal of Physical Chemistry A, 123(10), p.2125 - 2141, 2019/03

 パーセンタイル:100(Chemistry, Physical)

Li$$^{+}$$, Na$$^{+}$$, K$$^{+}$$, Cs$$^{+}$$, F$$^{-}$$, Cl$$^{-}$$, I$$^{-}$$などの水-電解質系を記述する新しいReaxFF反応力場を開発した。反力場パラメータは、水結合エネルギー, 水和エネルギーおよびプロトン移動のエネルギーに関連した量子力学的計算に対してトレーニングされている。水中での様々な電解質のイオン化について、分子動力学シミュレーションの結果と実験結果及び熱力学との比較によって力場の検証を行った。その結果、大部分の原子対(水分子の酸素および水素を含むカチオンまたはアニオン)について、得られた動径分布関数はDFT計算の結果と良く一致することがわかった。また、この力場を用いて、アルカリ金属水酸化物と塩化物塩溶液における水分子および電解質イオンの拡散定数が組成および電解質濃度の関数として得られた。


Colossal barocaloric effects in plastic crystals

Li, B.*; 川北 至信; 河村 聖子; 菅原 武*; Wang, H.*; Wang, J.*; Chen, Y.*; 河口 沙織*; 河口 彰吾*; 尾原 幸治*; et al.

Nature, 567(7749), p.506 - 510, 2019/03



Application of phosphate modified CAC for incorporation of simulated secondary aqueous wastes in Fukushima Daiichi NPP, 1; Characterization of solidified cementitious systems with reduced water content

Garcia-Lodeiro, I.*; Lebon, R.*; Machoney, D.*; Zhang, B.*; 入澤 啓太; 谷口 拓海; 並木 仁宏*; 大杉 武史; 目黒 義弘; 木下 肇*

Proceedings of 3rd International Symposium on Cement-based Materials for Nuclear Wastes (NUWCEM 2018) (USB Flash Drive), 4 Pages, 2018/11

Processing of contaminated water from Fukushima Daiichi Nuclear Power Plant (NPP) results in a large amount of radioactive aqueous wastes, with a significant amount of radioactive strontium ($$^{90}$$Sr) and inorganic salts (mainly chlorides). It is challenging to condition these wastes using the conventional cementation because of the significant contamination and associated risk of hydrogen gas generation. The present study investigates the applicability of calcium aluminate cement (CAC) modified with phosphates (CAP) for incorporation of simulated secondary aqueous wastes. The use of CAP system is interesting because it may allow the reduction of water content, and the risk of hydrogen gas generation, since the solidification of this systems does not solely rely on the hydration of clinker phases. CAC and CAP pastes were prepared intermixing with different secondary aqueous wastes (concentrated effluent, iron co-precipitation slurry and carbonate slurry) and cured at either 35$$^{circ}$$C or 90$$^{circ}$$C in open systems for 7 days. Overall, the incorporation of the simulated wastes did not significantly alter the development of CAP or CAC, maintaining the integrity of their microstructure. However, because of the high Cl$$^{-}$$ content in the simulated wastes, CAC system showed formation of the Friedel's salt (Ca$$_{2}$$Al(OH)$$_{6}$$Cl(H$$_{2}$$O)$$_{2}$$). On the other hand, formation of chlorapatite-type phase was detected in the CAP systems cured at 90$$^{circ}$$C.


Soft, skin-interfaced microfluidic systems with wireless, battery-free electronics for digital, real-time tracking of sweat loss and electrolyte composition

Kim, S. B.*; Lee, K.-H.*; Raj, M. S.*; Reeder, J. T.*; Koo, J.*; Hourlier-Fargette, A.*; Bandodkar, A. J.*; Won, S. M.*; 関根 由莉奈; Choi, J.*; et al.

Small, 14(45), p.1802876_1 - 1802876_9, 2018/11



Evidence of a structural quantum critical point in (Ca$$_x$$Sr$$_{1-x}$$)$$_3$$Rh$$_4$$Sn$$_{13}$$ from a lattice dynamics study

Cheung, Y. W.*; Hu, Y. J.*; 今井 正樹*; 谷奥 泰明*; 金川 響*; 村川 譲一*; 森山 広大*; Zhang, W.*; Lai, K. T.*; 吉村 一良*; et al.

Physical Review B, 98(16), p.161103_1 - 161103_5, 2018/10

 パーセンタイル:100(Materials Science, Multidisciplinary)

Approaching a quantum critical point has been an effective route to stabilize superconductivity. While the role of magnetic QCPs has been extensively discussed, similar exploration of a structural QCP is scarce. Using inelastic X-ray scattering, we examine the phonon spectrum of the nonmagnetic quasi-skutterudite (Ca$$_x$$Sr$$_{1-x}$$)$$_3$$Rh$$_4$$Sn$$_{13}$$, which represents a precious system to explore the interplay between structural instabilities and superconductivity by tuning the Ca concentration x. We unambiguously detect the softening of phonon modes around the M point on cooling towards the structural transition. Intriguingly, at x = 0:85, the soft mode energy squared at the M point extrapolates to zero at -5.7 K, providing the first compelling microscopic evidence of a structural QCP in (Ca$$_x$$Sr$$_{1-x}$$)$$_3$$Rh$$_4$$Sn$$_{13}$$. The enhanced phonon density-of-states at low energy provides the essential ingredient for realizing strong-coupling superconductivity near the structural QCP.


Investigation of the electronic structure and lattice dynamics of the thermoelectric material Na-doped SnSe

Wu, P.*; Zhang, B.*; Peng, K. L.*; 萩原 雅之*; 石川 喜久*; 古府 麻衣子; Lee, S. H.*; 組頭 広志*; Hu, C. S.*; Qi, Z. M.*; et al.

Physical Review B, 98(9), p.094305_1 - 094305_7, 2018/09

 パーセンタイル:100(Materials Science, Multidisciplinary)

熱電材料であるNaドープしたSnSeについて、ARPES, 中性子回折, 中性子非弾性散乱でその電子構造と格子ダイナミクスを測定した結果を報告する。


A Fluorometric skin-interfaced microfluidic device and smartphone imaging module for ${{it in situ}}$ quantitative analysis of sweat chemistry

関根 由莉奈; Kim, S. B.*; Zhang, Y.*; Bandodkar, A. J.*; Xu, S.*; Choi, J.*; 入江 将大*; Ray, T. R.*; Kohli, P.*; 香西 直文; et al.

Lab on a Chip, 18(15), p.2178 - 2186, 2018/08

近年、スウェットに含まれる代謝産物やイオン等を用いたPoint of Careが高く注目されている。本研究では、それらのバイオマーカーを効果的にその場で検出することを目的として、ソフトで薄いウェアラブルマイクロ流路デバイスとスマートフォンを基盤とした蛍光イメージングシステムを提案する。精密に設計されたマイクロ流路は、皮膚から汗を時間シーケンス制御で集めることを可能にした。また、集められた汗から蛍光検出剤によって検出された塩化物,ナトリウム,亜鉛濃度をスマートフォンを基盤とした蛍光イメージングシステムで正確に定量分析することに成功した。このシステムを実際に試験したところ、正確に効率よく作動することを確認した。


Electronic structure of Li$$^{+}$$@C$$_{60}$$; Photoelectron spectroscopy of the Li$$^{+}$$@C$$_{60}$$[PF$$_{6}$$$$^{-}$$] salt and STM of the single Li$$^{+}$$@C$$_{60}$$ molecules on Cu(111)

山田 洋一*; Kuklin, A. V.*; 佐藤 翔*; 江坂 文孝; 角 直也*; Zhang, C.*; 佐々木 正洋*; Kwon, E.*; 笠間 泰彦*; Avramov, P. V.*; et al.

Carbon, 133, p.23 - 30, 2018/07

 被引用回数:3 パーセンタイル:37.99(Chemistry, Physical)



Liquid-like thermal conduction in intercalated layered crystalline solids

Li, B.; Wang, H.*; 川北 至信; Zhang, Q.*; Feygenson, M.*; Yu, H. L.*; Wu, D.*; 尾原 幸治*; 菊地 龍弥*; 柴田 薫; et al.

Nature Materials, 17(3), p.226 - 230, 2018/03

 被引用回数:18 パーセンタイル:1.69(Chemistry, Physical)

As a generic property, all substances transfer heat through microscopic collisions of constituent particles. A solid conducts heat through both transverse and longitudinal acoustic phonons, but a liquid employs only longitudinal vibrations. As a result, a solid is usually thermally more conductive than a liquid. In canonical viewpoints, such a difference also serves as the dynamic signature distinguishing a solid from a liquid. Here, we report liquid-like thermal conduction observed in the crystalline AgCrSe$$_{2}$$. The transverse acoustic phonons are completely suppressed by the ultrafast dynamic disorder while the longitudinal acoustic phonons are strongly scattered but survive, and are thus responsible for the intrinsically ultralow thermal conductivity. This scenario is applicable to a wide variety of layered compounds with heavy intercalants in the van der Waals gaps, manifesting a broad implication on suppressing thermal conduction. These microscopic insights might reshape the fundamental understanding on thermal transport properties of matter and open up a general opportunity to optimize performances of thermoelectrics.


Comparison of heavy-ion transport simulations; Collision integral in a box

Zhang, Y.-X.*; Wang, Y,-J.*; Colonna, M.*; Danielewicz, P.*; 小野 章*; Tsang, M. B.*; Wolter, H.*; Xu, J.*; Chen, L.-W.*; Cozma, D.*; et al.

Physical Review C, 97(3), p.034625_1 - 034625_20, 2018/03

 被引用回数:16 パーセンタイル:0.85(Physics, Nuclear)

2017年4月に開催された国際会議Transport2017において、重イオン核反応モデルの国際的な比較が議論された。重イオン加速器の安全評価や宇宙飛行士の被ばく評価等で重要な役割を果たすため、世界中で重イオン核反応の様々な理論モデルが開発されている。本研究はモデル間の共通点と差異を明らかにし、各モデルの問題点を明らかにした。比較において、辺の長さが20fmの直方体に320個の中性子と320個の陽子をランダム配置し、それらが時間発展に伴って起こす散乱の回数や散乱時のエネルギーなどを計算する条件が設定された。また、結果以外にも、理論モデルを構成するアルゴリズムについても比較を行った。発表者は重イオン核反応モデルJQMD(JAERI Quantum Molecular Dynamics)を用いて計算を行い、世界で開発されている15の計算コードによる計算結果と比較した。コードアルゴリズムの比較では、JQMDは必ず陽子から 優先的に衝突確率を計算し、その後に中性子の衝突を計算するため、物理描像の妥当性が指摘された。一方、JQMDは他のモデルとほぼ同じ計算結果を出すことも判明した。衝突回数や運動量の計算値が平均から2倍以上乖離するモデルもある中で、JQMDは本計算条件で安定した性能を発揮することが確認された。


Super-absorbent polymer valves and colorimetric chemistries for time-sequenced discrete sampling and chloride analysis of sweat via skin-mounted soft microfluidics

Kim, S. B.*; Zhang, Y.*; Won, S. M.*; Bandodkar, A. J.*; 関根 由莉奈; Xue, Y.*; Koo, J.*; Harshman, S. W.*; Martin, J. A.*; Park, J. M.*; et al.

Small, 14(12), p.1703334_1 - 1703334_11, 2018/03

This paper introduces super absorbent polymer valves and colorimetric sensing reagents as enabling components of soft, skin-mounted microfluidic devices designed to capture, store and chemically analyze sweat released from eccrine glands. The valving technology enables robust means for guiding the flow of sweat from an inlet location into a collection of isolated reservoirs, in a well-defined sequence. Analysis in these reservoirs involves a color responsive indicator of chloride concentration with a formulation tailored to offer stable operation with sensitivity optimized for the relevant physiological range. Evaluations on human subjects with comparisons against ex situ analysis illustrate the practical utility of these advances.


Scaling of memories and crossover in glassy magnets

Samarakoon, A. M.*; 高橋 満*; Zhang, D.*; Yang, J.*; 片山 尚幸*; Sinclair, R.*; Zhou, H. D.*; Diallo, S. O.*; Ehlers, G.*; Tennant, D. A.*; et al.

Scientific Reports (Internet), 7(1), p.12053_1 - 12053_8, 2017/09


 被引用回数:2 パーセンタイル:51.25(Multidisciplinary Sciences)

Glassiness is ubiquitous and diverse in characteristics in nature. Understanding their differences and classification remains a major scientific challenge. Here, we show that scaling of magnetic memories with time can be used to classify magnetic glassy materials into two distinct classes. The systems studied are high temperature superconductor-related materials, spin-orbit Mott insulators, frustrated magnets, and dilute magnetic alloys. Our bulk magnetization measurements reveal that most densely populated magnets exhibit similar memory behavior characterized by a relaxation exponent of $$1-n$$ $$approx$$ $$0.6$$(1). This exponent is different from $$1-n$$ $$approx$$ $$1/3$$ of dilute magnetic alloys that was ascribed to their hierarchical and fractal energy landscape, and is also different from $$1-n=1$$ of the conventional Debye relaxation expected for a spin solid, a state with long range order.


Emergent Weyl fermion excitations in TaP explored by $$^{181}$$Ta quadrupole resonance

安岡 弘志; 久保 徹郎*; 岸本 恭来*; Kasinathan, D.*; Schmidt, M.*; Yan, B.*; Zhang, Y.*; 籐 秀樹*; Felser, C.*; Mackenzie, A. P.*; et al.

Physical Review Letters, 118(23), p.236403_1 - 236403_6, 2017/07

 被引用回数:4 パーセンタイル:31.23(Physics, Multidisciplinary)

$$^{181}$$Ta四重極共鳴(NQR)法を用いてワイル半金属TaPの微視的磁気特性を調べた。核スピン$$I$$=7/2のTa核におけるエネルギー準位の四極子分裂間の遷移に基づく3つのゼロ磁場NQR信号を見出した。四重極結合定数$$nu_Q$$= 19.250MHz、および電場勾配の非対称パラメータ$$eta$$= 0.423は理論計算とよく一致する。磁気励起を調べるために、$$f_2$$線($$pm 5/2 leftrightarrow pm 3/2$$遷移)のスピン格子緩和率($$1/T_1T$$)の温度依存性を測定した。異なる緩和プロセスを有する2つの領域が存在することを見出した。$$T$$*$$approx$$30K以上においては、温度に依存する軌道超微細結合とワイルノードによる磁気励起に起因する($$1/T_1T)propto T^2$$の振る舞いが見出された。$$T$$*の下では、緩和は、($$1/T_1T$$)=定数のKorringaプロセスによって主に支配されるが、我々の実験データを再現するためには$$T^{-1/2}$$の依存性を含まなければならない。我々は、Ta-NQRがバルクワイルlフェルミオンとそれらの励起のための新規プローブであることを示す。


Effect of storage environment on hydrogen generation by the reaction of Al with water

Wang, Y.-Q.*; Gai, W.-Z.*; Zhang, X.-Y.*; Pan, H.-Y.*; Cheng, Z.-X.*; 徐 平光; Deng, Z.-Y.*

RSC Advances (Internet), 7(4), p.2103 - 2109, 2017/01


 被引用回数:3 パーセンタイル:58.69(Chemistry, Multidisciplinary)

Al powder was stored in saturated water vapor, oxygen, nitrogen and drying air separately for a time period up to about six months, the degradation behavior of Al activity was characterized by the reaction of Al with water. It was found that water vapor decreased the induction time for the beginning of Al-water reaction and reduced the total hydrogen generation per unit weight of Al, while oxygen increased the induction time and retarded the Al-water reaction. In contrast, the effect of nitrogen and drying air on Al activity was weak. The mechanism analyses indicated that water vapor promoted the hydration of Al surface passive oxide film and speeded up the reaction of Al with water, while oxygen thickened the passive oxide film of Al surface and prolonged its hydration process. These imply that water vapor rather than oxygen is responsible for the degradation of Al activity during storage under ambient condition.


Hydroformylation of olefins by a rhodium single-atom catalyst with activity comparable to RhCl(PPh$$_{3}$$)$$_{3}$$

Lang, R.*; Li, T.*; 松村 大樹; Miao, S.*; Ren, Y.*; Cui, Y.-T.*; Tan, Y.*; Qiao, B.*; Li, L.*; Wang, A.*; et al.

Angewandte Chemie; International Edition, 55(52), p.16054 - 16058, 2016/12

Single-atom catalysts have the advantages of both homogeneous catalysts, such as "isolated sites", and heterogeneous catalysts, such as stability and reusability, and thus would be a promising alternative to traditional homogeneous catalysts. In the hydroformylation of olefins, single-atom Rh catalysts supported on ZnO nanowires demonstrate similar efficiency (TON $$approx$$ 40000) compared to that of homogeneous Wilkinson's catalyst (TON $$approx$$ 19000). HAADF-STEM and infrared CO chemisorption experiments identified isolated Rh atoms on the support. XPS and XANES spectra indicate that the electronic state of Rh is almost metallic. The catalysts are about one or two orders of magnitude more active than most reported heterogeneous catalysts and can be reused four times without an obvious decline in activity.


Spin excitations in optimally P-doped BaFe$$_2$$(As$$_{0.7}$$P$$_{0.3}$$)$$_2$$ superconductor

Hu, D.*; Yin, Z.*; Zhang, W.*; Ewings, R. A.*; 池内 和彦*; 中村 充孝; Roessli, B.*; Wei, Y.*; Zhao, L.*; Chen, G.*; et al.

Physical Review B, 94(9), p.094504_1 - 094504_7, 2016/09


 被引用回数:6 パーセンタイル:42.75(Materials Science, Multidisciplinary)

最適Pドープされた超伝導体BaFe$$_2$$(As$$_{0.7}$$P$$_{0.3}$$)$$_2$$ (T$$_c$$=30K)におけるスピン励起の温度及びエネルギー依存性が非弾性中性子散乱実験を使って調べられた。我々の実験結果は密度汎関数理論や動的平均場理論で予想される計算結果と矛盾しておらず、BaFe$$_2$$(As$$_{0.7}$$P$$_{0.3}$$)$$_2$$における平均プニクトゲン高さの減少が、電子相関の強さを弱め、磁気励起の有効バンド幅の増加に寄与することを示唆している。


Second-order structural transition in the superconductor La$$_3$$Co$$_4$$Sn$$_{13}$$

Cheung, Y. W.*; Zhang, J. Z.*; Zhu, J. Y.*; Yu, W. C.*; Hu, Y. J.*; Wang, D. G.*; 大友 優香*; 岩佐 和晃*; 金子 耕士; 今井 正樹*; et al.

Physical Review B, 93(24), p.241112_1 - 241112_5, 2016/06


 被引用回数:10 パーセンタイル:26.43(Materials Science, Multidisciplinary)

The quasi-skutterudite superconductor La$$_3$$Co$$_4$$Sn$$_{13}$$ undergoes a phase transition at $$T^{*}$$ = 152 K. By measuring the temperature dependence of heat capacity, electrical resistivity, and the superlattice reflection intensity using X-ray, we explore the character of the phase transition at $$T^{*}$$. Our lattice dynamic calculations found imaginary phonon frequencies around the $$M$$ point, when the high temperature structure is used in the calculations, indicating that the structure is unstable at the zero temperature limit. The combined experimental and computational results establish that $$T^{*}$$ is associated with a second-order structural transition with $$q$$ = (0.5, 0.5, 0) (or the $$M$$ point). Further electronic band structure calculations reveal Fermi surface sheets with low-curvature segments, which allow us to draw qualitative comparison with both Sr$$_3$$Ir$$_4$$Sn$$_{13}$$ and Sr$$_3$$Rh$$_4$$Sn$$_{13}$$ in which similar physics has been discussed recently.


Colossal negative thermal expansion induced by magnetic phase competition on frustrated lattices in Laves phase compound (Hf,Ta)Fe$$_2$$

Li, B.; Luo, X. H.*; Wang, H.*; Ren, W. J.*; Yano, S.*; Wang, C.-W.*; Gardner, J. S.*; Liss, K.-D.*; Miao, P.*; Lee, S.-H.*; et al.

Physical Review B, 93(22), p.224405_1 - 224405_6, 2016/06

 被引用回数:10 パーセンタイル:33.16(Materials Science, Multidisciplinary)

Competition between ferromagnetic and antiferromagnetic phases on frustrated lattices in hexagonal Laves phase compound Hf$$_{0.86}$$Ta$$_{0.14}$$Fe$$_2$$ is investigated by using neutron diffraction as a function of temperature and magnetic fields and density-functional-theory calculations. At 325 K, the compound orders into the 120$$^{circ}$$ frustrated antiferromagnetic state with well-reduced magnetic moment and an in-plane lattice contraction simultaneously sets in. With further cooling down, however, the accumulated distortion in turn destabilizes this susceptible frustrated structure. The frustration is completely relieved at 255 K when the first-order transition to the ferromagnetic state takes place, where a colossal negative volumetric thermal expansion, $$-123 times 10^{-6}$$/K, is obtained. Meanwhile, the antiferromagnetic state can be suppressed by few Tesla magnetic fields, which results in a colossal positive magnetostriction. Such delicate competition is attributed to the giant magnetic fluctuation inherent in the frustrated antiferromagnetic state. Therefore, the magnetoelastic instability is approached even under a small perturbation.


EBR-II passive safety demonstration tests benchmark analyses; Phase 2

Briggs, L.*; Monti, S.*; Hu, W.*; Sui, D.*; Su, G. H.*; Maas, L.*; Vezzoni, B.*; Partha Sarathy, U.*; Del Nevo, A.*; Petruzzi, A.*; et al.

Proceedings of 16th International Topical Meeting on Nuclear Reactor Thermal Hydraulics (NURETH-16) (USB Flash Drive), p.3030 - 3043, 2015/08

IAEA主催の「EBR-II炉停止のための熱除去試験に係るベンチマーク解析」研究共同プロジェクトは4年計画のうち3年目となっている。本プロジェクトには11ヶ国19機関がEBR-IIで行われた炉停止のための熱除去試験の内最も厳しい過渡試験の内の2ケースについて解析を実施してきた。ベンチマーク仕様に基づき炉心及び1次主冷却系の解析モデルを構築し解析を実施した。本プロジェクトのPhese 1ではブラインド解析が実施され測定データと比較・評価された。Phase 2では、Phese 1で試験データと合わなかった箇所を検討し解析モデルの改良を実施した。本論文では、最新の解析結果及び残された作業の実施方針を記載した。

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