Masahiko Katagiri
Scientific Papers
Year 1999

水素吸蔵によるアモルファス化の分子動力学シミュレーション－原子緩和の役割
片桐昌彦、小野寺秀博
Molecular Dynamics Simulation of Hydrogen-Induced Amorphization: Role of
Atomic Relaxation
M. Katagiri and H. Onodera
(in preparation).

水素吸蔵によるアモルファス化の分子動力学シミュレーション－水素吸蔵による
ソフト化効果
片桐昌彦、小野寺秀博
Molecular Dynamics Simulation of Hydrogen-Induced Amorphization: Softening
Effect by Incorporation of Hydrogen
M. Katagiri and H. Onodera
Mater. Trans., JIM, 40, No.11 (1999) (in press).

水素吸蔵によるアモルファス化の分子動力学シミュレーション
片桐昌彦、小野寺秀博
A Molecular-Dynamics Simulation of Hydrogen-Induced Amorphization
M. Katagiri and H. Onodera
Trans. MRS-J, 24, 245-248 (1999).

原子間力顕微鏡の分子動力学シミュレーション：Ag(001)とPt(001)表面での単原子
空孔のイメージング
片桐昌彦、小野寺秀博
Molecular dynamics simulation of atomic force microscopy: imaging single-atom
vacancies on Ag(001) and Pt(001)
M. Katagiri, D. L. Patrick and R. M. Lynden-Bell
Surface Science, 431, 260-268 (1999).
Year 1997

Atomistic mechanism of the adsorption of CFCs in zeolite as investigated by Monte
Carlo simulation
K. Mizukami, H. Takaba, Y. Oumi, M. Katagiri, M. Kubo, A. Stirling, E Broclawik, A.
Miyamoto, S. Kobayashi, S. Kushiyama and K. Mizuno
Progress in Zeolite and Microporous materials Studies in Surface Science and Catalysis,
105, 1811-1818 (1997),

Comparative Study of XPS and DFT with Reference to the Distributions of Al in
Tetrahedral and Octahedral Sheets of Phyllosilicates
T. Ebina, T. Iwasaki, A. Chatterjee, M. Katagiri and G. D. Stucky
PHYSICAL CHEMISTRY B, 101, 1125-1129 (1997),
Year 1996

Molecular Simulation of the Desorption Process on Solid-Surfaces under Vacuum
and Supercritical Conditions
H. Takaba, M. Katagiri, M. Kubo, R. Vetrivel, E. Broclawik and A. Miyamoto
SURFACE SCIENCE, 358, 703-707 (1996).

Forces of a Pt Adatom on a Pt(100) Surface by the Embedded-Atom Method
M. Katagiri, M. Kubo, K. Tsujimichi, A. Miyamoto, M. Komiyama, Y. Nozue, O. Terasaki,
Y. S. Li and B. Vessal
SURFACE SCIENCE, 358, 900-904 (1996).

Molecular-Dynamics Simulation of Traction Fluid Molecules under EHL Condition
H. Yamano, K. Shiota, R. Miura, M. Katagiri, M. Kubo, A. Stirling, E. Broclawik, A.
Miyamoto and T. Tsubouchi
THIN SOLID FILMS, 282, 598-601 (1996).

The Dynamics of Surfaces of Metallic and Monolayered Systems: An
Embedded-Atom Molecular Dynamics Study
M. Katagiri, Y. Nozue, O. Terasaki, M. Kubo, A. Miyamoto, B. Vessal, T. R. Coley, Y. S.
Li and J. M. Newsam
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS
PROPERTIES MICROSTRUCTURE AND PROCESSING, 217/218, 112-115 (1996).

Role of Density Fluctuations in the Solvation Structure in Supercritical Dilute
Solutions: A Molecular Dynamics Study
M. Katagiri, M. Tanaka, H. Takaba, A. Miyamoto, Y. Nozue, O. Terasaki, N. Quirke and
J. M. Newsam
FLUID PHASE EQUILIBRIA, 125, 1-11 (1996).

Deposition and Surface Dynamics of Metals Studied by the Embedded-Atom
Molecular-Dynamics Method
M. Katagiri, A. Miyamoto, T. R. Coley, Y. S. Li and J. M. Newsam
MOLECULAR SIMULATION, 17, 1-19 (1996).
Year 1995

Computer-Assisted Study of Nanostructured Microporous Materials
A. Miyamoto, M. Katagiri, M. Kubo and R. Vetrivel
RESEARCH ON CHEMICAL INTERMEDIATES, 21, 151-166 (1995).

Molecular Design of Carbon Nanotubes for the Separation of Molecules
H. Takaba, M. Katagiri, M. Kubo, R. Vetrivel and A. Miyamoto
MICROPOROUS MATERIALS, 3, 449-455 (1995).

Development of Ryuga for 3-Dimensional Dynamic Visualization of
Molecular-Dynamics Results
R. Miura, H. Yamano, R. Yamauchi, M. Katagiri, M. Kubo, R. Vetrivel and A. Miyamoto
CATALYSIS TODAY, 23, 409-416 (1995).

Theoretical-Studies on the Affinity of CO2 and N2 Molecules to Solid-Surfaces
H. Takaba, M. Katagiri, M. Kubo, R. Vetrivel, E. Broclawik and A. Miyamoto
ENERGY CONVERSION AND MANAGEMENT, 36, 439-442 (1995).

The Role of Structural and Electronic States of GaZSM-5 in Denox Reaction
R. Vetrivel, M. Kubo, H. Himei, E. Maruya, M. Katagiri, E. Broclawik and A. Miyamoto
STUDIES IN SURFACE SCIENCE AND CATALYSIS, 92, 233-238 (1995).

Aluminum Reflow Behavior in Via-Hole Filling Investigated by
Molecular-Dynamics Simulation and Computer-Graphics
R. Yamauchi, A. Endou, M. Katagiri, M. Kubo, A. Stirling, A. Miyamoto and T. Ohta
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS
SHORT NOTES & REVIEW PAPERS, 34, 6842-6845 (1995).

Molecular-Dynamics Simulations of Metal-Clusters and Metal-Deposition on
Metal-Surfaces
M. Katagiri, M. Kubo, R. Yamauchi, A. Miyamoto, Y. Nozue, O. Terasaki, T. R. Coley, Y.
S. Li and J. M. Newsam
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS
SHORT NOTES & REVIEW PAPERS, 34, 6866-6872 (1995).

Atomic Control of Ultrafine Gold Particles on MgO(100) as Investigated by
Molecular-Dynamics and Computer-Graphics
M. Kubo, R. Miura, R. Yamauchi, M. Katagiri, R. Vetrivel, E. Broclawik and A.
Miyamoto
JAPANESE JOURNAL OF APPLIED PHYSICS PART 1-REGULAR PAPERS
SHORT NOTES & REVIEW PAPERS, 34, 6873-6877 (1995).
Year 1994

Computer-Aided-Design of Active Catalysts for the Removal of Nitric-Oxide
A. Miyamoto, H. Himei, Y. Oka, E. Maruya, M. Katagiri and R. Vetrivel
CATALYSIS TODAY, 22, 87-96 (1994).

Structure and Dynamics of Exchanged Cations in Zeolites as Investigated by
Molecular-Dynamics and Computer-Graphics
A. Miyamoto, H. Himei, E. Maruya, M. Katagiri, R. Vetrivel and M. Kubo, R. Vetrivel
and M. Kubo
STUDIES IN SURFACE SCIENCE AND CATALYSIS, 90, 217-227 (1994).
Year 1993

The Role of Nanostructural Chemistry in the Design of Solid Catalysts
R. Vetrivel, R. Yamauchi, M. Katagiri, M. Kubo and A. Miyamoto
SCIENCE REPORTS OF THE RESEARCH INSTITUTES TOHOKU UNIVERSITY
SERIES A-PHYSICS CHEMISTRY AND METALLURGY, 39, 85-89 (1993).

M.D. Simulation of Short-Range Order among Molecules in Supercritical Dilute
Solution: Solvation Structure around Solute Molecule
M. Katagiri, S. Matsumoto and M. Tanaka
COMPUTER AIDED INNOVATION OF NEW MATERIALS II, 279-182, M. Doyama,
J. Kihara, M. Tanaka and R. Yamamoto (Editors), Elsevier (1993).