Effect of interlayer cations on montmorillonite swelling; Comparison between molecular dynamic simulations and experiments

Yotsuji, Kenji*; Tachi, Yukio; Sakuma, Hiroshi*; Kawamura, Katsuyuki*

Applied Clay Science, 204, p.106034_1 - 106034_13, 2021/04

https://doi.org/10.1016/j.clay.2021.106034

Sequence-dependent hydration water dynamics of dodecameric DNA

Nakagawa, Hiroshi; Yonetani, Yoshiteru*; Nakajima, Kenji; Kawamura, Seiko; Kikuchi, Tatsuya*; Inamura, Yasuhiro; Kataoka, Mikio*; Kono, Hidetoshi*

JPS Conference Proceedings (Internet), 33, p.011101_1 - 011101_6, 2021/03

https://doi.org/10.7566/JPSCP.33.011101

Hydration water dynamics were measured by quasi-elastic neutron scattering with HnO/DO contrast for two DNA dodecamers, 5'CGCGCGCG'3 and 5'CGCGCGCG'3, which have been computationally shown to be structurally rigid and flexible, respectively. The dynamical transitions of the hydration water as well as DNA were observed for both sequences at approximately 240 K. Above the transition temperature, the mean square displacements of the hydration water for the rigid sequence were smaller than those for the flexible one. Furthermore, the relaxation time of the hydration water was longer in the rigid DNA than in the flexible DNA. We suggest that hydration water dynamics on the picosecond timescale are associated with sequence-dependent deformability of DNA.

Cryogenic sample environments shared at the MLF, J-PARC

Kawamura, Seiko; Takahashi, Ryuta*; Ishikado, Motoyuki*; Yamauchi, Yasuhiro*; Nakamura, Masatoshi*; Ouchi, Keiichi*; Kira, Hiroshi*; Kambara, Wataru*; Aoyama, Kazuhiro*; Sakaguchi, Yoshifumi*; et al.

Journal of Neutron Research, 21(1-2), p.17 - 22, 2019/05

https://doi.org/10.3233/JNR-190106

The Cryogenics and Magnets group in the Sample Environment team is responsible for operation of cryostats and magnets for user's experiments at the MLF in J-PARC. We have introduced a top-loading He cryostat, a bottom-loading He cryostat, a dilution refrigerator insert and a superconducting magnet. The frequency of use of them dramatically becomes higher in these two years, as the beam power and the number of proposal increase. To respond such situation, we have made efforts to enhance performance of these equipment as follows. The He cryostat originally involves an operation software for automatic initial cooling down to the base temperature and automatic re-charge of He. Recently we made an additional program for automatic temperature control with only the sorb heater. Last year, a new outer vacuum chamber of the magnet with an oscillating radial collimator (ORC) was fabricated. The data quality was drastically improved by introducing this ORC so that the magnet can be used even for the inelastic neutron scattering experiments.

Molecular dynamics simulations of physical properties of water and cations in montmorillonite interlayer; Application to diffusion model

Yotsuji, Kenji*; Tachi, Yukio; Kawamura, Katsuyuki*; Arima, Tatsumi*; Sakuma, Hiroshi*

Nendo Kagaku, 58(1), p.8 - 25, 2019/00

https://doi.org/10.11362/jcssjnendokagaku.58.1_8

Molecular dynamics (MD) simulations were conducted to investigate physical properties of water and cations in montmorillonite interlayer nanopores. The swelling behaviors and hydration states were firstly evaluated as functions of interlayer cations and layer charge. The diffusion coefficients of water and cations in interlayer nanopores were decreased in comparison with those in bulk water and came closer to those in bulk water when basal spacing increased. The viscosity coefficients of interlayer water estimated indicated a significant effect of viscoelectricity at 1- and 2-layer hydration states and higher layer charge of montmorillonite. These trends from MD calculations were confirmed to be consistent with existing measured data and previous MD simulation. In addition, model and parameter related to viscoelectric effect used in the diffusion model was refined based on comparative discussion between MD simulations and measurements. The series of MD calculations could provide atomic level understanding for the developments and improvements of the diffusion model for compacted montmorillonite.

Continuum excitation and pseudospin wave in quantum spin-liquid and quadrupole ordered states of TbTiO

Kadowaki, Hiroaki*; Wakita, Mika*; Fk, B.*; Ollivier, J.*; Kawamura, Seiko; Nakajima, Kenji; Takatsu, Hiroshi*; Tamai, Mototake*

Journal of the Physical Society of Japan, 87(6), p.064704_1 - 064704_6, 2018/06

https://doi.org/10.7566/JPSJ.87.064704

The ground states of the frustrated pyrochlore oxide TbTiO have been studied by inelastic neutron scattering experiments. Three single-crystal samples are investigated; one shows no phase transition (), being a putative quantum spin-liquid (QSL), and the other two () show electric quadrupole ordering (QO) below K. The QSL sample shows continuum excitation spectra with an energy scale 0.1 meV as well as energy-resolution-limited (nominally) elastic scattering. As is increased, pseudospin wave of the QO state emerges from this continuum excitation, which agrees with that of powder samples and consequently verifies good control for the present single crystal samples.

Materials and Life Science Experimental Facility at the Japan Proton Accelerator Research Complex, 3; Neutron devices and computational and sample environments

Sakasai, Kaoru; Sato, Setsuo*; Seya, Tomohiro*; Nakamura, Tatsuya; To, Kentaro; Yamagishi, Hideshi*; Soyama, Kazuhiko; Yamazaki, Dai; Maruyama, Ryuji; Oku, Takayuki; et al.

Quantum Beam Science (Internet), 1(2), p.10_1 - 10_35, 2017/09

https://doi.org/10.3390/qubs1020010

Neutron devices such as neutron detectors, optical devices including supermirror devices and He neutron spin filters, and choppers are successfully developed and installed at the Materials Life Science Facility (MLF) of the Japan Proton Accelerator Research Complex (J-PARC), Tokai, Japan. Four software components of MLF computational environment, instrument control, data acquisition, data analysis, and a database, have been developed and equipped at MLF. MLF also provides a wide variety of sample environment options including high and low temperatures, high magnetic fields, and high pressures. This paper describes the current status of neutron devices, computational and sample environments at MLF.

Algebraic design of multi-dimensional transfer function using transfer function synthesizer

Kawamura, Takuma; Idomura, Yasuhiro; Miyamura, Hiroko; Takemiya, Hiroshi

Journal of Visualization, 20(1), p.151 - 162, 2017/02

https://doi.org/10.1007/s12650-016-0387-1

In this paper, we propose a novel transfer function design interface for multivariate volume rendering. In the conventional multivariate volume rendering, GUI based transfer function design interfaces were limited to two-dimensional variables space. In order to design higher dimensional transfer functions in an interactive and intuitive manner, a Transfer Function Synthesizer (TFS) is developed. On the TFS, multi-dimensional transfer functions are generated by algebraic synthesis of one-dimensional transfer functions, which are designed based on the conventional GUIs or algebraic expressions. The TFS enables not only multivariate volume rendering but also general visualization techniques such as surface visualization and image composition within the framework of volume rendering. The TFS is implemented on the remote visualization system PBVR, and applied to various multivariate scalar volume data generated from nuclear applications.

Spontaneous decays of magneto-elastic excitations in non-collinear antiferromagnet (Y,Lu)MnO

Oh, J.*; Le, M. D.*; Nahm, H.-H.*; Sim, H.*; Jeong, J.*; Perring, T. G.*; Woo, H.*; Nakajima, Kenji; Kawamura, Seiko; Yamani, Z.*; et al.

Nature Communications (Internet), 7, p.13146_1 - 13146_6, 2016/10

https://doi.org/10.1038/ncomms13146

Magnons and phonons are fundamental quasiparticles in a solid and can be coupled together to form a hybrid quasi-particle. However, detailed experimental studies on the underlying Hamiltonian of this particle are rare for actual materials. Moreover, the anharmonicity of such magnetoelastic excitations remains largely unexplored, although it is essential for a proper understanding of their diverse thermodynamic behaviour and intrinsic zero-temperature decay. Here we show that in non-collinear antiferromagnets, a strong magnon phonon coupling can significantly enhance the anharmonicity, resulting in the creation of magnetoelastic excitations and their spontaneous decay. By measuring the spin waves over the full Brillouin zone and carrying out anharmonic spin wave calculations using a Hamiltonian with an explicit magnon phonon coupling, we have identified a hybrid magnetoelastic mode in (Y,Lu)MnO and quantified its decay rate and the exchange-striction coupling termrequired to produce it.

Creation of research base related to remote technology for decommissioning Fukushima Daiichi Nuclear Power Station

Kawamura, Hiroshi

Haikan Gijutsu, 58(7), p.1 - 8, 2016/06

no abstracts in English

Creation of research infrastructure for decommissioning Fukushima Daiichi Nuclear Power Plants

Kawamura, Hiroshi

Dai-24-Kai Hoshasen Riyo Sogo Shimpojiumu Shiryoshu, p.61 - 72, 2016/01

no abstracts in English