Quasielastic neutron scattering of brucite to analyse hydrogen transport on the atomic scale

奥地 拓生*; 富岡 尚敬*; Purevjav, N.*; 柴田 薫

Journal of Applied Crystallography, 51, p.1564 - 1570, 2018/12

AA2018-0399.pdf:1.07MB

https://doi.org/10.1107/S1600576718013158

中性子準弾性散乱(QENS)は、鉱物結晶格子内で起こる原子スケール水素拡散プロセスを分析するための新規かつ有効な方法であることが実証されている。この方法は、凝縮体中の拡散性が高い水素原子または水分子の拡散頻度および距離を分析するために敏感であると以前から考えられていた。本論文では、水酸基として結晶格子に結合している非常に遅い運動の水素原子の拡散運動を分析する応用研究の結果が示されている。ブルーサイト鉱物( brucite)、Mg(OH)では、水素原子の単一の二次元層面内でのジャンプとそれに最も近い次の層へのジャンプの2種類の水素拡散プロセスが観察された。ブルーサイトの結晶構造内で観察されるこれらの拡散プロセスは、層状構造を有する様々な種類の酸化物およびミネラル内で起こる水素拡散現象にQENS測定が適用可能であることを示している。

Diffusion behavior of methanol molecules confined in cross-linked phenolic resins studied using neutron scattering and molecular dynamics simulations

首藤 靖幸*; 和泉 篤士*; 萩田 克美*; 山田 武*; 柴田 薫; 柴山 充弘*

Macromolecules, 51(16), p.6334 - 6343, 2018/08

https://doi.org/10.1021/acs.macromol.8b00535

The dynamics of methanol confined in highly cross-linked phenolic resins was investigated using incoherent quasielastic neutron scattering (QENS) and atomistic molecular dynamics (MD) simulations. The QENS analysis for adeuterated phenolic resin and both deuterated and nondeuterated methanol indicated the presence of resin dynamics induced by methanol invasion and confined diffusion of the methanol molecules. QENS results suggested that methanol had a diffusion coefficient of 1.6 10 cm/s, which is 1 order of magnitude smaller than the bulk value (2.3 10 cm/s. The MD trajectories also showed that the methanol diffusion was limited by the resin network, consistent with QENS results in terms of the diffusion coefficient and diffusion-like behavior.

Present status on DNA ToF backscattering spectrometer in MLF, J-PARC

松浦 直人*; 川北 至信; 山田 武*; 富永 大輝*; 玉造 博夢; 中川 洋; 大内 啓一*

no journal, , 

DNA is a time-of-flight backscattering spectrometer installed at the Materials and Life Science Experimental Facility (MLF) in Japan Proton Accelerator Research Complex (J-PARC), Tokai, Japan. Its purpose is revealing pico to nano second dynamics in a wide field of sciences and industrial applications including soft matter, bio-molecules, chemical molecules, battery, catalyst, and magnetism. A pulse-shaping chopper equipped at the 7.75 m position from the coupled moderator makes this instrument relatively short in the neutron guide length (42 m from the moderator to the sample position). Its maximum rotation speed of 300 Hz provides us fine energy resolutions up to 1.4 micro second for a sample with dimension of 1 cm wide and 1cm tall. Changing phases of the slit opening of the chopper enables us to select energy bands and even to scan a wide energy transfer range with the highest resolution. Two types of analyzer mirrors of Si111 and Si311 cover large momentum transfer ranges of 0.08 to 1.98 and 1.79 to 3.39 , respectively. Frequently used measurement modes are a high-flux mode without rotating the chopper and a high-resolution mode with 225 Hz. Those provides 12 and 3.6 micro eV energy resolutions for a large sample of 1.4 cm wide and 4 cm tall. The back-coat by neutron absorber such as Gd and GdO for Si analyzer mirrors serves us in realizing extremely high signal-to-noise ratio of , which allows us to obtain QENS spectra from a tiny amount of sample or a dilute protein solution. Various conditions of sample environment are available; cryo-furnaces (4 K to 700 K), a 2K cryostat, a top-loading sample stick for applying electric field, a humidity control system, a cryostat with a samples changer for three samples, an inner atmosphere controller for cryo-furnaces and so on. A high temperature furnace up to 1000K, 3.5 Tesla cryo-magnet and a sample changer for 20 samples are under commissioning.