====== Publications ====== \\ ###Some recent Materials Explorer publications:### \\ * ###**A. Honda, K. Matsunaga and H. Matsubara ** \\ Molecular Dynamics Simulation of an Intergranular Glass Phase in Alumina Based Ceramics \\ //J. Japan Inst. Metals, Vol. 64, No. 11(2000),pp. 1113-1119 //### * ###**A. Takeuchi, K. Yubuta, Y. Yokoyama, A. Makino, A. Inoue ** \\ Noncrystalline atomic arrangements computationally created from crystalline compound by treating groups of atoms as hypothetical clusters \\ //Intermetallics, Volume 16, Issue 2, February 2008, Pages 283-292 //### * ###**A. Takeuchi, K. Yubuta, Y. Yokoyama, A.R. Yavari, A. Inoue ** \\ Noncrystalline structure created through ensemble of clusters in metastable cubic Zr2Ni structure by their random rotations and subsequent annealing \\ //Intermetallics, Volume 16, Issue 6, June 2008, Pages 774-778 //### * ###**A. Takeuchi, Y. Yokoyama, H. Kato, K. Yubuta, A. Inoue ** \\ Formation of Zr66.7Al11.1Ni22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model \\ //Intermetallics, Volume 16, Issue 6, June 2008, Pages 819-826 //### * ###**Alistair P. Rendell, Andrey Bliznyuk, Thomas Huber, Ross H. Nobes, Elena V. Akhmatskaya, Herbert A. Fruchtl, Paul W. -C. Kung, Victor Milman, Han Lung ** \\ Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software \\ //Parallel Computing, Volume 26, Issues 7-8, July 2000, Pages 887-911 //### * ###**C.A.J. Fisher, M. Yoshiya, Y. Iwamoto, J. Ishii, M. Asanuma, K. Yabuta ** \\ Oxide ion diffusion in perovskite-structured Ba1-xSrxCo1-yFeyO2.5: A molecular dynamics study \\ //Solid State Ionics, Volume 177, Issues 39-40, 15 January 2007, Pages 3425-3431 //### * ###**Ephraim Bulemela, Peter Tremaine, Shun-ichi Ikawa ** \\ Volumetric behavior of water-methanol mixtures in the vicinity of the critical region \\ //Fluid Phase Equilibria, Volume 245, Issue 2, 10 August 2006, Pages 125-133 //### * ###**Fujii, K.; Soejima, Y.; Kyoshoin, Y.; Fukuda, S.; Kanzaki, R.; Umebayashi, Y.; Yamaguchi, T.; Ishiguro, S.-i.; Takamuku, T. ** \\ Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl) Imide \\ //J. Phys. Chem. B.; (Article); 2008; 112(14); 4329-4336. DOI: 10.1021/jp7105499 //### * ###**Fumio Tanaka, Somchai Keawwangchai, Rong Rujkorakarn, Noboru Mataga ** \\ Study of photo-induced electron transfer in pyrene-(CH2)n-N,N’-dimethylaniline system by molecular dynamic simulation \\ //Chemical Physics, Volume 348, Issues 1-3, 2 June 2008, Pages 242-248 //### * ###**H. Suzuki, H. Matsubara, J. Kishino and T. Kondoh ** \\ Simulation of Surface and Grain Boundary Properties of Alimina by Molecular Dynamics Method \\ //Journal of the Ceramic Society of Japan, 106[12], 1215-1222(1998) //### * ###**H. Toriumi, M. Yoshida, M. Mikami, M. Takeuchi and A. Mochizuki ** \\ Computer Simuration of an Antiferroelectric Liquid Crystalline Molecule: The Origin of Bent Structure Formation and the Molecular Packing Property of MHPOBC in Crystalline Phase \\ //J. Phys. Chem., Vol. 100, No. 37(1996) //### * ###**H. Toriumi, M. Yoshida, N. Kamiya and M. Takeuchi ** \\ Molecular Dynamics Simulation of an Antiferroelectric Liquid Crystalline Molecule MHPOBC: Conformational Transition in Smectic Phases \\ //Mol. Cryst. Liq. Cryst.,Vol.402, pp. 31/[267]-42/[278],(2003) //### * ###**Hesske, H.; Gloe, K. ** \\ Hydration Behavior of Alkyl Amines and Their Corresponding Protonated Forms. 1. Ammonia and Methylamine \\ //J. Phys. Chem. A.; (Article); 2007; 111(39); 9848-9853. DOI: 10.1021/jp073154a //### * ###**Hideaki Matsubara ** \\ Computer simulations for the design of microstructural developments in ceramics \\ //Computational Materials Science, Volume 14, Issues 1-4, February 1999, Pages 125-128 //### * ###**K. Matsunaga and H. Matsubara ** \\ Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics \\ //Mat. Res. Soc. Symp. Proc. Vol. 538(1999)Materials Research Society //### * ###**K. Matsunaga, C. Fisher and H. Matsubara ** \\ Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides \\ //Jpn. J. Appl. Phys. Vol. 39(2000), pp. L48-51 //### * ###**K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto and Y. Ikuhara ** \\ In situ observation of crack propagation in magnesium oxide ceramics \\ //Nanotechnology 15(2004)S376-S381 //### * ###**K. Matsunaga, Y. Iwamoto, C. A. J. Fisher and H. Matsubara ** \\ Molecular Dynamics Study of Atomic Structures in Amorphous Si-C-N Ceramics \\ //Journal of the Ceramic Society of Japan, 107[11], 1025-1031(1999) //### * ###**M. Nakamura, H. Fujioka, K. Ono, M. Takeuchi, T. Mitsui, M. Oshima ** \\ Molecular dynamics simulation of III-V compound semiconductor growth with MBE \\ //Journal of Crystal Growth, Volume 209, Issues 2-3, February 2000, Pages 232-236 //### * ###**M. Takahashi, T. Maeda, K. Sakiyama, H. Takano, M. Itoh ** \\ Molecular dynamic simulation on the cool-liquefaction of nano-cluster by quantum size effect \\ //Journal of Aerosol Science, Volume 31, Supplement 1, September 2000, Pages 915-916 //### * ###**M. Takeuchi, Y. Masuda and S. Muto ** \\ Classical Molecular Dynamics Method As A Tool For Studying Phase Transformations; Proceedings of the International Conference on Solid-Solid Phase Transformations ‘99(JIMIC-3) Edited by M, Koiwa, K. Otsuka and T. Miyazaki \\ //The Japan Institute of Metals, 1999. //### * ###**M.Yoshiya, et al. ** \\ Pertubed Molocular Dynamics for Calculating Thermal Conductivity of Zirconia \\ //Molecular Simulation Vol30(13-15) P953-961 //### * ###**Okobira, T.; Miyoshi, K.; Uezu, K.; Sakurai, K.; Shinkai, S. ** \\ Molecular Dynamics Studies of Side Chain Effect on the ?-1,3-D-Glucan Triple Helix in Aqueous Solution \\ //Biomacromolecules; (Article); 2008; 9(3); 783-788. DOI: 10.1021/bm700511d //### * ###**R. Kojima, M. Susa ** \\ Melting of thin ?Fe-C films having (100), (110) and (111) surfaces in terms of molecular dynamics simulation \\ //Science and Technology of Advanced Materials, Volume 5, Issues 5-6, September-November 2004, Pages 677-682 //### * ###**R. Kojima, M. Susa ** \\ Second moment approximation of tight-binding potential for ?Fe applicable up to 1700 K \\ //Science and Technology of Advanced Materials, Volume 5, Issue 4, July 2004, Pages 497-502 //### * ###**R. Tarumi, A. Ogura, M. Shimojo, K. Takashima and Y. Higo ** \\ Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation \\ //Jpn. J. Appl. Phys. Vol. 39(2000)pp. L611-L613 //### * ###**Ross H. Nobes, Alistair P. Rendell, Jarek Nieplocha ** \\ Computational chemistry on Fujitsu vector-parallel processors: Hardware and programming environment \\ //Parallel Computing, Volume 26, Issues 7-8, July 2000, Pages 869-886 //### * ###**S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara ** \\ TEM in situ observation of fracture behavior in ceramic materials \\ //Applied Surface Science, Volume 241, Issues 1-2, 28 February 2005, Pages 68-74 //### * ###**S. Muto, M. Takeuchi, Y. Masuda and T. Tanabe ** \\ Local Atom Displacements Around Crystal Lattice Defects Inducing Phase Transformations Studied by Molecular Dynamics Simulation; The Third Pacific Rim International Conference on Advanced Materials and Processing(PRICM3) Edited by M. A. Imam, R. DeNale, S. Hanada, Z. Zhong and D. N. Lee \\ //The Minerals, Metals & Materials Society, 1998 //### * ###**S. Muto, Y. Masuda and M. Takeuchi ** \\ Molecular Dynamics Study on Local Atomic Displacements Associated with Point Defects and Displacive Phase Transformations \\ //Materials Transactions, JIM, Vol. 40, No. 6(1999), pp. 514 to 521 //### * ###**Satoshi Kojima, Chao Hu ** \\ Plastic deformation by synchronized rotation of nanolayers under high stress in metals \\ //Materials Science and Engineering: A, In Press, Corrected Proof, Available online 6 January 2008 //### * ###**Shohei Arai, Manabu Togashi, Mariko Shiozawa, Yoshio Inoue, Minoru Sakurai ** \\ Molecular dynamics simulation of the M intermediate of photoactive yellow protein in the crystalline state \\ //Chemical Physics Letters, Volume 414, Issues 1-3, 3 October 2005, Pages 230-233 //### * ###**Shuhei Fukuda, Munetaka Takeuchi, Kenta Fujii, Ryo Kanzaki, Toshiyuki Takamuku, Kazumi Chiba, Hideo Yamamoto, Yasuhiro Umebayashi, Shin-ichi Ishiguro ** \\ Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations \\ //Journal of Molecular Liquids, In Press, Corrected Proof, Available online 21 March 2008 //### * ###**T. Kurobori, K.Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov ** \\ Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl, Br) crystals \\ //Journal of Luminescence 87-89(2000)558-560 //### * ###**T. Kurobori, M. Liu, H. Tsunekawa, Y. Hirose and M. Takeuchi ** \\ Molecular Dynamics Simulation of the Pressure-Induced Phase Transition In BaFCl \\ //Radiation Effects & Defects in Solids, 2002, Vol. 157, pp. 799-803 //### * ###**T. Kurobori, M. Yoshiura, Min Liu and Y. Hirose ** \\ Vacancy Migration Properties of BaFCl Obtained by Molecular Dynamics Simulation \\ //Jpn. J. Appl. Phys. Vol. 38(1999)pp. L948-L950 //### * ###**T. Kurobori, S. Kozake, T. Kawamoto and Y. Hirose ** \\ Thermal Properties of BaFCl Crystals Simulated by Molecular Dynamics \\ //Jpn. J. Appl. Phys. Vol. 39(2000)pp. L537-L540, Part2, No. 6A(1 June 2000) //### * ###**T. Kurobori, Y. Hirose and M. Takeuchi ** \\ Thermal Expansion Coeffcient of BaFX (X=Cl, Br) by Molecular Dynamics Simulation \\ //Rapid Research Notes: 00-017(2000) //### * ###**Takeo Oku, Masaki Kuno, Hidehiko Kitahara, Ichihito Narita ** \\ Formation, atomic structures and properties of boron nitride and carbon nanocage fullerene materials \\ //International Journal of Inorganic Materials, Volume 3, Issue 7, November 2001, Pages 597-612 //### * ###**W. C. Lie, A. S. Acosta, H. Fujioka, T. Mano, T. Mitsui, M. Takeuchi, M. Oshima ** \\ Theoretical study of embedded InAs quantum dots in GaAs \\ //Journal of Crystal Growth, Volume 229, Issues 1-4, July 2001, Pages 615-618 //### * ###**W.H. Qi, B.Y. Huang, M.P. Wang, F.X. Liu, Z.M. Yin ** \\ Freezing of silver cluster and nanowire: A comparison study by molecular dynamics simulation \\ //Computational Materials Science, Volume 42, Issue 3, May 2008, Pages 517-524 //### * ###**Xue-jun ZHENG, Bo YANG, Zhe ZHU, Bo WU, Yu-liang MAO ** \\ Kinetic Monte Carlo simulation of growth of BaTiO3 thin film via pulsed laser deposition \\ //Transactions of Nonferrous Metals Society of China, Volume 17, Issue 6, December 2007, Pages 1441-1446 //### * ###**Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki, O. Uemura ** \\ Neutron diffraction and MD studies of LiBr hydrated melts \\ //Journal of Non-Crystalline Solids, Volumes 293-295, November 2001, Pages 600-606 //### * ###**Yoshikazu Suzuki, Tatsuki Ohji ** \\ Anisotropic thermal expansion of calcium dialuminate (CaAl4O7) simulated by molecular dynamics \\ //Ceramics International, Volume 30, Issue 1, 2004, Pages 57-61 //### * ###**Yunmin Yang, Hiroaki Abe, Naoto Sekimura ** \\ Behavior of Frank-loops under stress environment \\ //Physics Letters A, Volume 315, Issues 3-4, 25 August 2003, Pages 293-300 //### * ###**Yutaka Maniwa, Kazuyuki Matsuda, Haruka Kyakuno, Syunsuke Ogasawara, Toshihide Hibi, Hiroaki Kadowaki, Shinzo Suzuki, Yohji Achiba and Hiromichi Kataura ** \\ Water-filled single-wall carbon nanotubes as molecular nanovalves \\ //Nature Materials, Volume 6, Issue 2, February 2007, Pages 135-141 //### * ###**Zhi-qiang Li, K. Ohno, Y. Kawazoe, M. Mikami, Y. Masuda ** \\ Energetics and structures of small benzene clusters \\ //Z.-q. Li et al./Computational Materials Science 4(1995)241-248 //### \\