竹内Ph.D.(論文リスト)

氏
名
株式会社 クロスアビリティ
竹
内
宗
孝（たけうち むねたか）
昭和５８年
北海道大学 理学部 化学第二学科 卒業
昭和６０年
北海道大学大学院 理学研究科修士課程修了
平成１９年
九州大学大学院 理学府凝縮系科学専攻 博士後期課程編入学
平成２２年３月 九州大学大学院修了 博士（理学）学位取得
昭和６０年 ４月
株式会社 富士通研究所 入社
平成 ２年 ４月
富士通株式会社に転籍
平成２２年 ４月
国立遺伝学研究所（出向） 特任准教授
平成２３年 ３月
富士通株式会社 ＴＣ戦略室マネジャー
平成２７年 ２月
(株)クロスアビリティ 入社
論文リスト
[M]: 分子系、[C]:金属・無機結晶系
博士論文
Study on the Ion-pair Formation, Structure and Dynamics in Nonaqueous Solutions Involving Lithium
Salts [M]
（リチウム塩を含む非水溶液中における接触イオン対の形成と構造とダイナミクスに関する研究）
Doctor Thesis, Kyushu University, Mar. 2010
査読付き論文
1. Free-energy and Structural Analyses of Contact Pair Formation of Lithium Ion with BF4– and PF6–
in Water and Carbonate Solvents [M]
M. Takeuchi, N. Matubayasi, Y. Kameda, Y. Umebayashi, and S. Ishiguro
J. of Physical Chemistry B, Vol. 116, 6476, May, 2012
2. Amide-induced phase separation of hexafluoroisopropanol-water mixtures depending on the
hydrophobicity of amides [M]
T. Takamuku, H. Wada, C. Kawamoto, T. shimonura, R. Kanzaki, M. Takeuchi
Physical. Chemistry and Chemical Physics., Vol. 14, 8335, Apr., 2012
3. Ion-ion interactions of LiPF6 and LiBF4 in propylene carbonate solutions [M]
M. Takeuchi, Y. Kameda, Y. Umebayashi, S. Ogawa, T. Sonoda, S. Ishiguro, M. Fujita and M. Sano
Journal of Molecular Liquids, Vol. 148, No. 2-3, 99, Sep., 2009
4. Ion-ion
interaction
in
room
temperature
1
ionic
liquid
1-ethyl-3-methylimidazolium
tetrafluoroborate studied by large angle X-ray scattering experiment and molecular dynamics
simulations [M]
R. Kanzaki, T. Mitsugi, S. Fukuda, K. Fujii, M. Takeuchi, Y. Soejima, T. Takamuku, T. Yamaguchi,
Y. Umebayashi, S. Ishiguro
Journal of Molecular Liquids, Vol. 147, No. 1-2, 77, July, 2009
5. Raman spectroscopic study, DFT Calculations and MD Simulations on the Conformational Isomerism
of N-alkyl-N-methylpyrrolidinium Bis-(trifluoromethanesulfonyl) Amide Ionic Liquids [M]
Y. Umebayashi, T. Mitsugi, K. Fujii, S. Seki, K. Chiba, H. Yamamoto, J. N. C. Lopes, A. H. Pádua,
M. Takeuchi, R. Kanzaki and S. Ishiguro
Journal of Physical Chemistry B, Vol. 113, No. 13, 4338, Apr., 2009
6. Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic
liquid studied by large angle X-ray scattering and molecular dynamics simulations [M]
S. Fukuda, M. Takeuchi, K. Fujii, R. Kanzaki, T. Takamuku, K. Chiba, H. Yamamoto, Y. Umebayashi,
S. Ishiguro
Journal of Molecular Liquid, Vol. 143, No. 1, 2, Sep., 2008
7. Liquid Structure and the Ion-ion Interactions of Ethylammonium Nitrate Ionic Liquid Studied
by Large Angle X-ray Scattering and Molecular Dynamics Simulations [M]
Y. Umebayashi, W. Chung, T. Mitsugi, S. Fukuda, M. Takeuchi, K. Fujii, T. Takamuku, R. Kanzaki,
S. Ishiguro
Journal of Computational Chemistry Japan, Vol. 7, No. 4, 125, 2008
8. Raman Spectroscopic Study on Alkaline Metal Ions Solvation in 1-Butyl-3-methylimidazolium
Bis-(trifluoromethanesulfonyl)amide Ionic Liquid [M]
Y. Umebayashi, T. Yamaguchi, S. Fukuda, T. Mitsugi, M. Takeuchi, K. Fujii, S. Ishiguro
Analytical Science, Vol. 24, No. 10, 1297, Oct., 2008
9. Lithium Ion Solvation in Room-Temperature Ionic Liquid Involving Bis(trifluoromethanesulfonyl)
Imide Anion Studied by Raman Spectroscopy and DFT Calculations [M]
Y. Umebayashi, T. Mitsugi, S. Fukuda, T. Fujimori, K. Fujii, R. Kanzaki, M. Takeuchi, S. Ishiguro
Journal of Physical Chemistry B, Vol. 111, No. , 13028, Nov., 2007
10. Solvation Structure of Li+ in Concentrated LiPF6-Propylene Carbonate Solutions [M]
Y. Kameda, Y. Umebayashi, M. Takeuchi, M. A. Wahab, S. Fukuda, S. Ishiguro, M. Sasaki, Y. Amo,
2
and T. Usuki
Journal of Physical Chemistry B, Vol. 111, No. 22, 6104, June, 2007
11. Thermal Conductivity of Zirconia for Thermal Barrier Coatings: A Perturbed Molecular Dynamics
Study [C]
.M. Yoshiya, M. Matsumoto, A. Harada, M. Takeuchi, and H. Matsubara,
Key. Eng. Mater., Vol. 317-318, 521-524 (2006)
12. Perturbed Molecular Dynamics for Calculating Thermal Conductivity of Zirconia [C]
M. Yoshiya, A. Harada, M. Takeuchi, K. Matsunaga, and H. Matsubara
Molecular. Simulation, Vol. 30, 953, 2004
13. Molecular Dynamics Simulation of The Pressure-Induced Phase Transition in BaFCl [C]
T. Kurobori, M. Liu, H. Tsunekawa, Y. Hirose, and M. Takeuchi
Radiation Effects & Defects in Solids, Vol. 157, 799, 2002
14. Molecular Dynamics Simulation of an Antiferroelectric Liquid Crystalline Molecule MHPOBC:
Conformational Transition in Smectic Phase [M]
H. Toriumi, M. Yoshida, N. Kamiya and M. Takeuchi
Molecular. Crystal. Liquid. Crystal., Vol. 402, 31, 2003
15. α-Fe<110>対称傾角粒界の粒界エネルギーとその構造 [C]
中島 英治，竹内 宗孝
鉄と鋼，73, Vol.86, No5, 2000
16. Thermal Expansion Coefficient of BaFX (X=Cl,Br) by Molecu;ar Dynamics Simulation
T. Kurobori, Y. Hirose, and, M. Takeuchi [C]
phys. stat. solidi (b) Vol. 220, r11-12, 2001
17. Newtron Diffraction and MD Studies of LiBr Hydrated Melts [M]
Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki and O. Uemura
J. Non-Cryst. Solids, Vol. 293-295, 600, 2001
18. Theoretical Study of Embedded InAs Quantum Dots in GaAs [C]
W. C. Lie, A. S. Acosta, H. Fujioka, T Mano, T. Mitsui, M. Takeuchi and M. Oshima
J. of Crystal Growth, Vol. 229, 615, 2001
3
19. Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl,Br)
crystals [C]
T. Kurobori, K. Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov
J. of Luminescence, Vol. 87-89, 558, 2000
20. Neutron diffraction and MD studies of LiBr hydrated melts [M]
Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki, and O. Uemura
Proc. of 8th International Conference on the Structure of Non-Crystalline Materials (NCM8),
Univ. of Wales, Aberystwyth, UK, 6-11, Aug. 2000
21. Molecular Dynamics Simulation of III-V Compound Semiconductor Grouth with MBE [C]
M. Nakamura, H. Fujioka, K Ono, M. Takeuchi, T. Mitsui and M. Oshima
J. Crystal Growth, Vol. 209, 232, 2000
22. Molecular Dynamics Studys of Vacancy Migration in BaFCl [C]
T. Kurobori, M. Yoshiura, Y. Hirose and M. Takeuchi
phys. stat. sol.(b) Vol. 212, R5-R6, 1999
23. Classical Molecular Dynamics Method As A Tool For Studying Phase Transformations [C]
M. Takeuchi, Y. Masuda and S. Muto
Proc. International Conference on Solid-Solid Phase Transformations '99 (PTM'99), 785, 1999
24. Molecular Dynamics Study on Local Atomic Displacements Associated with Point Defects and
Displactive Phase Transformations [C]
S. Muto, Y. Masuda and M. Takeuchi
Materials Transactions, JIM, Vol.40, No.6, 514, 1999
25. Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl,Br)
crystals [C]
T. Kurobori, K. Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov
Proc. of 1999 International Conference on Luminescence and Optical Spectroscopy of Condensed
Matter, Osaka, Japan, August 23-27, 1999
26. Local atom displacements around crystal lattice defects inducing phase transformations studied
by molecular dynamics simulation [C]
S. Muto, M. Takeuchi, Y. Masuda and T. Tanabe,
Third Pacific Rim Int'l Conf. on Advanced Mater. and Proc. (PRICM-3), Vol.538, 567, 1998
4
27. Computer Simulation of an Antiferroelectric Liquid Crystalline Molecule: The Origin of Bent
Structure Formation and the Molecular Packing Property of MHPOBC in Crystalline Phase [M]
H. Toriumi, M. Yoshida, M. Mikami, M. Takeuchi, and A. Mochizuki
J. Phys. Chem., Vol. 100, No. 37, 15207, 1996
28. The Average Structure and Force Constants of Gaseous Trichlorofluoromethane Determined by
Electron Diffraction and Spectroscopy [M]
S. Konaka, M. Takeuchi, M. Kimura
J. of Molecular Structure (Theochem), Vol. 131, 317, (1985)
29. Experimental and Theoretical Studies of Small-Angle Electron Scattering by the Water Molecule
[M]
M. Takeuchi, M. Nagashima, K. Tanaka, S. Konaka, and M. Kumura
International J. Quantum Chemistry., Vol. 30, 821, (1986)
総説・紀要・著書など
書籍
1. 分子動力学法による物理化学実験
片岡洋右、三井崇志、竹内宗孝 共著
三共出版、2000 年１２月
2. 金属学会セミナーテキスト「パソコンで学ぶ材料工学」, p33
「分子動力学法」
、武藤俊介、竹内宗孝
(社)日本金属学会、2001 年１１月
3. 第５版 実験化学講座１２
竹内宗孝、伊里治展
計算化学 4.5 節
日本化学会 編、丸善、2004 年３月
報告他
Development and Application of MASPHYC Computational Material Design System "Application
Package in HPC"
M. Takeuchi, T. Ishigai and K Ishibashi,
FUJITSU Sci. J., Vol.33,No.1(June 1997)
4. 「ＭＡＳＰＨＹＣ」入門
5
住田達哉、竹内宗孝、増田裕寿
名古屋大学大型計算機センターニュース，Vol.28, No.3, 1997 年８月
5. シアノビフェニル(nCB) 系液晶のＨＯＰＧ基板上配列に関する分子動力学シミュレーション
大石雅明, 岡部弘高, 瀧 正二, 竹内宗孝，紙谷 希, 甲斐 昌一
九州大学工学集報，Vol.72, No.2, March,1999
6. アプリケーション：計算材料設計システムＭＡＳＰＨＹＣ，ＭＡＳＰＨＹＣ－ＳＰ
Ｓ Family News,No.102,29-35 ，1998 年１月
以上
6