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Journal Articles

ERmod; Fast and versatile computation software for solvation free energy with approximate theory of solutions

Sakuraba, Shun; Matsubayashi, Nobuyuki*

Journal of Computational Chemistry, 35(21), p.1592 - 1608, 2014/08

 Times Cited Count:37 Percentile:20.53(Chemistry, Multidisciplinary)

ERmod is a software package to efficiently and approximately compute the solvation free energy using the method of energy representation. Molecular simulation is to be conducted at two condensed-phase systems of the solution of interest and the reference solvent with test-particle insertion of the solute. The subprogram $texttt{ermod}$ in ERmod then provides a set of energy distribution functions from the simulation trajectories, and another subprogram $texttt{slvfe}$ determines the solvation free energy from the distribution functions through an approximate functional. The present paper describes the design and implementation of ERmod, and illustrates its performance in solvent water for two organic solutes and two protein solutes. Actually, the free-energy computation with ERmod is not restricted to the solvation in homogeneous medium such as fluid and polymer, and can treat the binding into weakly ordered system with nano-inhomogeneity such as micelle and lipid membrane. ERmod is available on web at $texttt{http://sourceforge.net/projects/ermod}$.

Journal Articles

Development of an imaging system for the observation of water behavior in a channel in PEFC

Nojima, Takehiro; Yasuda, Ryo; Takenaka, Nobuyuki*; Katagiri, Masaki*; Iikura, Hiroshi; Sakai, Takuro; Matsubayashi, Masahito

Physics Procedia, 43, p.282 - 287, 2013/00

 Times Cited Count:2 Percentile:24.72

We developed a new imaging system for observing the water distribution in Polymer Electrolyte Fuel Cell (PEFC) under operation. This imaging system realizes both low noise and high sensitivity imaging and it enables to obtain an image in relatively short exposure time. This imaging system consists of EM-CCD (Electron Multiplication-Charged Coupled Device) camera, a LiF/ZnS scintillator screen and slit system. The EM-CCD camera has wide dynamic range and high sensitivity. The brightness of the scintillator screen is about three times higher than that of conventional type. The slit system was used for reducing the white dot noise caused by primary and/or secondary prompt $$gamma$$ rays. A characteristic test of this imaging system using JARI (Japan Automobile Research Institute)-standard cell was carried out at TNRF. In the results of the test, qualitative and quantitative observation of water behavior in the channel of PEFC was archived by the new imaging system.

JAEA Reports

Arrangement of fuel cell system for TNRF

Nojima, Takehiro; Yasuda, Ryo; Takenaka, Nobuyuki*; Hayashida, Hirotoshi; Iikura, Hiroshi; Sakai, Takuro; Matsubayashi, Masahito

JAEA-Technology 2011-037, 33 Pages, 2012/02

JAEA-Technology-2011-037.pdf:4.12MB

We have equipped fuel cell operation system for TNRF at JRR-3 in order to visualize on performance of PEFC. Our system, which is aimed to be used in nuclear facility, is composed by various equipments that give safety in experiments such as hydrogen diluting system and purge system, etc. We confirmed normal operation of our system with JARI-standard fuel cell, and succeeded in visualizing water distribution of fuel cell on performance by our system with neutron radiography.

Journal Articles

Evaluation of water distribution in a small operating fuel cell using neutron color image intensifier

Yasuda, Ryo; Nitto, Koichi*; Konagai, Chikara*; Shiozawa, Masahiro*; Takenaka, Nobuyuki*; Asano, Hitoshi*; Murakawa, Hideki*; Sugimoto, Katsumi*; Nojima, Takehiro; Hayashida, Hirotoshi; et al.

Nuclear Instruments and Methods in Physics Research A, 651(1), p.268 - 272, 2011/09

 Times Cited Count:7 Percentile:43.63(Instruments & Instrumentation)

Neutron radiography is one of useful tools to visualize water behavior in fuel cells under operation. In order to observe the detailed information about the water distribution in MEA and GDL in fuel cells, a high spatial resolution and high sensitivity neutron imaging system are required. We developed an imaging system using the neutron color imaging intensifier and continuously observed water distribution in operating a fuel cell. By using the system, a small type fuel cell under operation was continuously observed at the TNRF in every 20 sec. In the results, the water area was appeared from GDL and MEA, and expanded to the channel of the cathode side. On the other hand, voltage was gradually reduced with the operation time, and steeply dropped. It is considered that voltage drop was caused by blockage of gas flow due to the piling up water in the channel of the cathode side.

Journal Articles

Evaluation of water distribution in a small-sized PEFC by neutron radiography

Yasuda, Ryo; Shiozawa, Masahiro*; Katagiri, Masaki*; Takenaka, Nobuyuki*; Sakai, Takuro; Hayashida, Hirotoshi; Matsubayashi, Masahito

Denki Kagaku Oyobi Kogyo Butsuri Kagaku, 79(8), p.614 - 619, 2011/08

 Times Cited Count:1 Percentile:96.92(Electrochemistry)

Journal Articles

Surface characterization of homoepitaxial $$beta$$-FeSi$$_{2}$$ film on $$beta$$-FeSi$$_{2}$$(111) substrate by X-ray photoelectron and absorption spectroscopy

Esaka, Fumitaka; Yamamoto, Hiroyuki; Udono, Haruhiko*; Matsubayashi, Nobuyuki*; Yamaguchi, Kenji; Shamoto, Shinichi; Magara, Masaaki; Kimura, Takaumi

Physics Procedia, 11, p.150 - 153, 2011/02

 Times Cited Count:0 Percentile:100

Surface characterization of homoepitaxial $$beta$$-FeSi$$_{2}$$ film on $$beta$$-FeSi$$_{2}$$(111) substrate has been performed by X-ray photoelectron and X-ray absorption spectroscopy.

Journal Articles

Spectroscopic characterization of $$beta$$-FeSi$$_{2}$$ single crystals and homoepitaxial $$beta$$-FeSi$$_{2}$$ films by XPS and XAS

Esaka, Fumitaka; Yamamoto, Hiroyuki; Udono, Haruhiko*; Matsubayashi, Nobuyuki*; Yamaguchi, Kenji; Shamoto, Shinichi; Magara, Masaaki; Kimura, Takaumi

Applied Surface Science, 257(7), p.2950 - 2954, 2011/01

 Times Cited Count:8 Percentile:62.55(Chemistry, Physical)

Chemical state analysis by a combination of X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) using synchrotron radiation is performed for $$beta$$-FeSi$$_{2}$$ single crystals and homoepitaxial $$beta$$-FeSi$$_{2}$$ films. The Si 2p XPS and Fe L-edge XAS spectra imply that the annealing at 1173 K to remove native oxide layers on the crystal induces the formation of FeSi in the surface. The formation of FeSi is also confirmed by Si K-edge XAS analysis. For the homoepitaxial $$beta$$-FeSi$$_{2}$$ films grown on the crystals, the Si K-edge XAS spectra indicate that structurally homogeneous $$beta$$-FeSi$$_{2}$$ films can be grown on the $$beta$$-FeSi$$_{2}$$ single crystals when the substrate temperatures of 973 and 1073 K are applied for molecular beam epitaxy (MBE). Consequently, it is indicated that the combination of XPS and XAS using synchrotron radiation is a useful tool to clarify chemical states nondestructively.

Journal Articles

X-ray photoelectron and X-ray absorption spectroscopic study on $$beta$$-FeSi$$_{2}$$ thin films fabricated by ion beam sputter deposition

Esaka, Fumitaka; Yamamoto, Hiroyuki; Matsubayashi, Nobuyuki*; Yamada, Yoichi*; Sasase, Masato*; Yamaguchi, Kenji; Shamoto, Shinichi; Magara, Masaaki; Kimura, Takaumi

Applied Surface Science, 256(10), p.3155 - 3159, 2010/03

 Times Cited Count:13 Percentile:44.35(Chemistry, Physical)

A combination of X-ray photoelectron spectroscopy (XPS) and X-ray absorption spectroscopy (XAS) using synchrotron radiation is applied to clarify surface chemical states of $$beta$$-FeSi$$_{2}$$ films fabricated by an ion-beam sputtering deposition method. The differences in the chemical states of the films fabricated at substrate temperatures of 873, 973 and 1173 K are investigated.

Journal Articles

Effect of water distributions on performances of JARI standard PEFC by using neutron radiography

Murakawa, Hideki*; Ueda, Tadanobu*; Yoshida, Takehisa*; Sugimoto, Katsumi*; Asano, Hitoshi*; Takenaka, Nobuyuki*; Mochiki, Koichi*; Iikura, Hiroshi; Yasuda, Ryo; Matsubayashi, Masahito

Nuclear Instruments and Methods in Physics Research A, 605(1-2), p.127 - 130, 2009/06

 Times Cited Count:21 Percentile:15.81(Instruments & Instrumentation)

Journal Articles

Direct and indirect processes in photon-stimulated ion desorption from condensed formamide

Ikeura, Hiromi*; Sekiguchi, Tetsuhiro; Baba, Yuji; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*

Surface Science, 593(1-3), p.303 - 309, 2005/11

 Times Cited Count:5 Percentile:72.01(Chemistry, Physical)

no abstracts in English

Journal Articles

Characterization of air-exposed surface $$beta$$-FeSi$$_{2}$$ fabricated by ion beam sputter deposition method

Saito, Takeru; Yamamoto, Hiroyuki; Yamaguchi, Kenji; Nakanoya, Takamitsu; Hojo, Kiichi; Haraguchi, Masaharu*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Tanaka, Tomoaki*; Shimada, Hiromichi*

Nuclear Instruments and Methods in Physics Research B, 206, p.321 - 325, 2003/05

 Times Cited Count:6 Percentile:55.15(Instruments & Instrumentation)

no abstracts in English

Journal Articles

Fabrication of $$beta$$-FeSi$$_{2}$$ thin films on Si(III) surface by solid phase epitaxy (SPE) analyzed by means of synchrotron radiation XPS (SR-XPS)

Saito, Takeru; Yamamoto, Hiroyuki; Asaoka, Hidehito; Haraguchi, Masaharu*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Tanaka, Tomoaki*; Shimada, Hiromichi*; Hojo, Kiichi

Analytical Sciences (CD-ROM), 17(Suppl.), p.1073 - 1076, 2002/03

no abstracts in English

Journal Articles

XAS and XPS combined analysis using high-resolution and high-flux soft X-ray from synchrotron radiation

Matsubayashi, Nobuyuki*; Tanaka, Tomoaki*; Imamura, Motoyasu*; Shimada, Hiromichi*; Saito, Takeru

Analytical Sciences (CD-ROM), 17(Suppl.), p.119 - 121, 2002/03

no abstracts in English

Journal Articles

In-situ XAFS analysis of Y zeolite-supported Rh catalysts during high-pressure hydrogenation of CO$$_{2}$$

Bando, Kyoko*; Saito, Takeru; Sato, Koichi*; Tanaka, Tomoaki*; Dumeignil, F.*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*

Topics in Catalysis, 18(1-2), p.59 - 65, 2002/01

no abstracts in English

Journal Articles

Orientation-selective excitation and dissociation in multilayer benzene

Sekiguchi, Tetsuhiro; Baba, Yuji; Sekiguchi, Hiromi*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*

Applied Surface Science, 169-170(1-4), p.287 - 291, 2001/06

no abstracts in English

Journal Articles

Fragmentation and charge-neutralization pathways depending on molecular orientation at surfaces

Sekiguchi, Tetsuhiro; Sekiguchi, Hiromi*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*; Baba, Yuji

Surface Science, 482-485(Part.1), p.279 - 284, 2001/06

no abstracts in English

Journal Articles

Formation process of $$beta$$-FeSi$$_{2}$$ on Si(111) substrate studied by means of SR-XPS

Saito, Takeru; Yamamoto, Hiroyuki; Haraguchi, Masaharu*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Tanaka, Tomoaki*; Shimada, Hiromichi*; Hojo, Kiichi

Photon Factory Activity Report 2001, (19), P. 205, 2001/00

no abstracts in English

Journal Articles

Selective fragmentation of surface molecules excited by linearly polarized SR

Sekiguchi, Tetsuhiro; Sekiguchi, Hiromi*; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*; Baba, Yuji

Photon Factory Activity Report 1999, Part B, P. 325, 2000/11

no abstracts in English

Journal Articles

Site-specific ion desorption from condensed C- and N-deuterated formamide near the caron and nitrogen K-edge

Sekiguchi, Hiromi*; Sekiguchi, Tetsuhiro; Imamura, Motoyasu*; Matsubayashi, Nobuyuki*; Shimada, Hiromichi*; Baba, Yuji

Surface Science, 454-456, p.407 - 411, 2000/05

 Times Cited Count:5 Percentile:65.91

no abstracts in English

Journal Articles

Investigation on the $$beta$$-FeSi$$_{2}$$ formation mechanisms on Si(111) substrate by means of SR-XPS

Saito, Takeru; Yamamoto, Hiroyuki; Hojo, Kiichi; Matsubayashi, Nobuyuki*; Imamura, Motoyasu*; Shimada, Hiromichi*

Photon Factory Activity Report 2000, P. 82, 2000/00

no abstracts in English

39 (Records 1-20 displayed on this page)