Dynamical heterogeneity in the ionically conducting glasses from Molecular Dynamics Simulations

• Project/Area Number: 19540396
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Mathematical physics/Fundamental condensed matter physics
• Research Institution: Tokyo Institute of Technology
• Principal Investigator: HABASAKI Junko Tokyo Institute of Technology, 大学院・総合理工学研究科, 助教 (10133331)
• Project Period (FY): 2007 – 2009
• Project Status: Completed (Fiscal Year 2009)
• Budget Amount: ¥4,680,000 (Direct Cost: ¥3,600,000、Indirect Cost: ¥1,080,000); Fiscal Year 2009: ¥650,000 (Direct Cost: ¥500,000、Indirect Cost: ¥150,000); Fiscal Year 2008: ¥910,000 (Direct Cost: ¥700,000、Indirect Cost: ¥210,000); Fiscal Year 2007: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000)
• Keywords: ガラス / イオン伝導性 / 動的不均一性 / 分子動力学 / アルカリケイ酸塩 / マルチフラクタル / フラクタル次元 / イオン液体 / レビイ分布

Research Abstract

大規模分子動力学(MD)シミュレーションを用いて、イオン伝導性ガラス中のイオンの動的不均一運動をミクロスコピックに解析した。速い運動と遅い運動の階層構造から形成される動的構造が複数のべき指数で構成されるマルチフラクタル性を有することを明らかにした。イオンの運動そのものについても、マルチフラクタル性を有することがわかった。これらの特徴を、f(α)スペクトルなどの普遍的な方法で表現することができた。
この複雑なイオンの運動の時空のフラクタル性を分離して評価し、ガラスのミステリーとして注目されてきた混合アルカリ効果(混合アルカリガラスで見られる非線形な輸送係数の減少)をジャンプ経路のフラクタル次元の変化として定量的に捉え説明することができた。更に、運動ベクトルの時系列の主成分解析によってイオンの協調運動を解析し、これが決定論的な性格の運動であることを明らかにした。これらの挙動の普遍性をイオン液体や一般化した二元系レナードジョーンズ系でも検証した。

Research Products

• [Journal Article] Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges (2010)
  • Author(s): J. Habasaki, R. Casalini, K.L. Ngai
  • Journal Title: J. Phys. Chem. B 114 Pages: 3902-3902
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Study of Thermodynamic Scaling of the Glass-Transition Dynamics in Ionic Liquids over Wide Temperature and Pressure Ranges (2010)
  • Author(s): J.Habasaki, R.Casalini, K.L.Ngai
  • Journal Title: J.Phys.Chem.B, Articles ASAP (印刷中WEB掲載)
  • Peer Reviewed
• [Journal Article] Mixing effects in glass-forming Lennard-Jones mixtures (2009)
  • Author(s): L.-C. Valdes, F. Affouard, M. Descamps, J. Habasaki
  • Journal Title: J. Chem. Phys. 130 Pages: 154505-154505
  • NAID: 120006581975
  • Peer Reviewed
• [Journal Article] Breakdown of the Stokes-Einstein relation in Lennaard-Jones glassforming mixtures with different interaction potentialF. Affouard (2009)
  • Author(s): M. Descamps, L.-C. Valdes, J. Habasaki, P. Bordat, K.L. Ngai
  • Journal Title: J. Chem. Phys 131 Pages: 104510-104510
  • Peer Reviewed
• [Journal Article] Many-ion dynamics: the common view of CM and MC (2009)
  • Author(s): C. Leon, J. Habasaki, A. Rivera, K.L. Ngai
  • Journal Title: Z. Phys, Chem. 223 Pages: 1311-1325
  • Peer Reviewed
• [Journal Article] Mixing effects in glass-forming Lennard-Jones mixtures (2009)
  • Author(s): L.-C.Valdes, F.Affouard, M.Descamps, J.Habasaki,
  • Journal Title: J.Chem.Phys. 130 Pages: 154505-154505
  • NAID: 120006581975
  • Peer Reviewed
• [Journal Article] Breakdown of the Stokes-Einstein relation in Lennaard-Jones glassforming mixtures with different interaction potential (2009)
  • Author(s): F.Affouard, M.Descamps, L.-C.Valdes, J.Habasaki, P.Bordat, K.L.Ngai
  • Journal Title: J.Chem.Phys. 131 Pages: 104510-104510
  • Peer Reviewed
• [Journal Article] Many-ion dynamics : the common view of CM and MC (2009)
  • Author(s): C.Leon, J.Habasaki, A.Rivera, K.L.Ngai
  • Journal Title: Z.Phys,Chem. 223 Pages: 1311-1325
  • Peer Reviewed
• [Journal Article] Heterogeneous Dynamics of Ionic Liquids from Molecular Dynamics Simulations (2008)
  • Author(s): J. Habasaki, K.L. Ngai
  • Journal Title: J. Chem. Phys. 129 Pages: 194501-194501
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Study of the Dynamics Near the Glass Transition in Ionic Liquids (2008)
  • Author(s): J. Habasaki, K.L. Ngai
  • Journal Title: Analytical Sciences 24 Pages: 1321-1327
  • Peer Reviewed
• [Journal Article] Refinements in the Characterization of the Heterogeneous Dynamics of Li ions in Lithium Metasilicate (2008)
  • Author(s): J. Habasaki, K.L. Ngai
  • Journal Title: J. Chem. Phys. 129 Pages: 34503-34503
  • Peer Reviewed
• [Journal Article] Refinements in the Characterization of Heterogeneous Dynamics of Li Ions in lithium metasilicate (2008)
  • Author(s): J. Habasaki, K. L. Ngai
  • Journal Title: J. Chem. Phys. 129
  • Peer Reviewed
• [Journal Article] Molecular Dynamics Study of the Dynamics Near the Glass Transition in Ionic Liquids (2008)
  • Author(s): J. Habasaki, K. L. Ngai
  • Journal Title: Analytical Sciences 24 Pages: 1321-1327
  • Peer Reviewed
• [Journal Article] Heterogeneous Dynamics in Ionic Liquids from Molecular Dynamics Simulations (2008)
  • Author(s): J. Habasaki, K. L. Ngai
  • Journal Title: J. Chem. Phys. 129
  • Peer Reviewed
• [Journal Article] Molecular dynamics of generalized binary Lennard-Jones systems: effects of anharmonicity and breakdown of the Stokes-Einstein relation (2008)
  • Author(s): J. Habasaki, F. Affouard, M. Descamps and K. L. Ngai
  • Journal Title: IAP conference proceedings, 982 Pages: 154-159
  • Peer Reviewed
• [Journal Article] Comparison of Ion Sites and Diffusion Paths in Glasses obtained by Molecular Dynamics Simulations and Bond Valence Analysis (2007)
  • Author(s): C. Muller, E. Zienicke, S. Adams, J. Habasaki, P. Maass
  • Journal Title: Phys. Rev. B 75
  • Peer Reviewed
• [Journal Article] The Mixed Alkali Effect in Ionically Conducting Glasses Revisited: A study by Molecular Dynamics Simulation (2007)
  • Author(s): J. Habasaki, K.L. Ngai
  • Journal Title: Phys. Chem. Chem. Phys. 9 Pages: 4673-4689
  • Peer Reviewed
• [Journal Article] On the Nature of the Heterogeneous Dynamics of Ions in Ionic Conducting Glasses (2007)
  • Author(s): J. Habasaki
  • Journal Title: J. Non-Cryst, Solids 353 Pages: 3956-3968
  • Peer Reviewed
• [Journal Article] The Mixed Alkali Effect in Ionically Conducting Glasses Revisited: A study by Molecular Dynamics Simulation (2007)
  • Author(s): J. Habasaki and K.L. Ngai
  • Journal Title: Pyhs. Chem. Chem. Phys. 9 Pages: 4673-4689
  • Peer Reviewed
• [Presentation] 単成分ソフトコア系の分子動力学法による研究***ガラス状態の生成へ向けて*** (2009)
  • Author(s): 上田顕、巾崎潤子
  • Organizer: 第23回分子シミュレーション討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-12-01
• [Presentation] ソフトコア系の分子シミュレーション-主成分解析によるガラス化傾向と結晶化傾向の分離- (2009)
  • Author(s): 巾崎潤子、上田顕
  • Organizer: 第23回分子シミュレーション討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-12-01
• [Presentation] 単成分ソフトコア系の分子動力学法による研究 ***ガラス状態の生成へ向けて*** (2009)
  • Author(s): 上田顕、巾崎潤子
  • Organizer: 第23回分子シミュレーション討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-12-01
• [Presentation] ソフトコ系の分子シミュレーション-主成分解析によるガラス化傾向と結晶化傾向の分離- (2009)
  • Author(s): 巾崎潤子、上田顕
  • Organizer: 第23回分子シミュレーション討論会
  • Place of Presentation: 名古屋
  • Year and Date: 2009-12-01
• [Presentation] Molecular dynamics study of heterogeneous dynamics in ionic liquids-comparison with ionically conducting glasses (2009)
  • Author(s): J. Habasaki
  • Organizer: 1st International Workshop on Glass-Forming Systems
  • Place of Presentation: Busan, Korea(招待講演)
  • Year and Date: 2009-11-07
• [Presentation] Molecular dynamics study of heterogeneous dynamics in ionicliquids-comparision with ionically conducting glasses. (2009)
  • Author(s): J.Habasaki
  • Organizer: 1st International Workshop on Glass-Forming Systems
  • Place of Presentation: Busan, Korea
  • Year and Date: 2009-11-06
• [Presentation] Comparison of Heterogeneous Dynamics in Ionic Liquids and Ionically Conducting Glasses from Molecular Dynamics (2009)
  • Author(s): J. Habasaki, Kia L Ngai
  • Organizer: The 3rd International Conference on Physics of Solid State Ionics, ICPSSI-3
  • Place of Presentation: Kumamoto(招待講演)
  • Year and Date: 2009-10-28
• [Presentation] Comparison of Heterogeneous Dynamics in Ionic Liquids and Ionically Conducting Glasses from Molecular Dynamics,, October, Kumamoto, 2009. (2009)
  • Author(s): J.Habasaki, K.L.Ngai
  • Organizer: The 3^<rd> International Conference on Physics of Solid State Ionics, ICPSSI-3
  • Place of Presentation: 熊本
  • Year and Date: 2009-10-28
• [Presentation] ソフトコア系の分子動力学法によるガラス転移温度の確定法とガラス状態 (2009)
  • Author(s): 上田顕、巾崎潤子
  • Organizer: 日本物理学会2009年秋季大会
  • Place of Presentation: 熊本
  • Year and Date: 2009-09-28
• [Presentation] Heterogeneous Dynamics of Ionic Liquids from Molecular Dynamics Simulation,, Sep. 3^<rd>, 2009. (2009)
  • Author(s): J.Habasaki
  • Organizer: 6^<th> International Discussion Meeting of Relaxations in Complex Systems
  • Place of Presentation: ローマ
  • Year and Date: 2009-09-03
• [Presentation] Heterogeneous Dynamics of Ionic Liquids from Molecular Dynamics Simulation (2009)
  • Author(s): J. Habasaki
  • Organizer: 6th International Discussion Meeting of Relaxations in Complex Systems
  • Place of Presentation: Rome(招待講演)
  • Year and Date: 2009-02-03
• [Presentation] ソフトコア系の分子動力学法によるガラス転移温度の確定法とガラス状態 (2009)
  • Author(s): 上田顕、巾崎潤子、熊本
  • Organizer: 日本物理学会2009年秋季大会
• [Presentation] Heterogeneous Dynamics in Ionic Liquids (2008)
  • Author(s): J. Habasaki, K.L. Ngai
  • Organizer: The fourth International Symposium on the New Frontiers of Thermal Studies of Materials
  • Place of Presentation: Yokohama
  • Year and Date: 2008-12-01
• [Presentation] Heterogeneous Dynamics in Ionic Liquids (2008)
  • Author(s): J. Habasaki, K. L. Ngai
  • Organizer: The forth International Symposium on the New Frontiers of Thermal Studies of Materials
  • Place of Presentation: Yokohama
  • Year and Date: 2008-12-01
• [Presentation] Molecular Dynamics of Binary Lennard-Jones Mixtures: Breakdown of the Stokes-Einstein (2008)
  • Author(s): Relation. F. Affouard, M. Descamps, J. Habasaki
  • Organizer: Unifying Concepts in Glass Physics IV
  • Place of Presentation: Kyoto
  • Year and Date: 2008-11-28
• [Presentation] Molecular Dynamics of Binary Lennard-Jones Mixtures : Breakdown of the Stokes-Einstein Relation (2008)
  • Author(s): F. Affouard, M. Descamps, J. Habasaki
  • Organizer: International Conference, Unifying Concepts in Glass Physics IV
  • Place of Presentation: Kyoto
  • Year and Date: 2008-11-28
• [Presentation] Heterogeneous Dynamics and Glass Transition in Ionic Liquids (2008)
  • Author(s): J. Habasaki, K.L. Ngai
  • Organizer: International Conference, Unifying Concepts in Glass Physics IV
  • Place of Presentation: Kyoto
  • Year and Date: 2008-11-27
• [Presentation] Molecular Dynamics Study of Dynamical Heterogeneity and Glass Transition in Ionic Liquids (2008)
  • Author(s): J. Habasaki, Kia L Ngai
  • Organizer: 2008 Joint Symposium on Molten Salts
  • Place of Presentation: Kobe
  • Year and Date: 2008-10-22
• [Presentation] イオン液体における長時間緩和挙動の分子動力学 (2007)
  • Author(s): 巾崎潤子、K.L. Ngai
  • Organizer: 分子シミュレーション討論会
  • Place of Presentation: 金沢
  • Year and Date: 2007-11-26
• [Presentation] Molecular dynamics of generalized binary Lennard-Jones systems (2007)
  • Author(s): J. Habasaki, F. Affouard, M. Descamps, K.L. Ngai
  • Organizer: Fukuoka International Workshop, Unified concepts of glass transition
  • Place of Presentation: (Fukuoka)
  • Year and Date: 2007-11-23
• [Presentation] Molecular dynamics of generalized binary Lennard-Jones systems (2007)
  • Author(s): J. Habasaki, F. AffouardM. Descamps and K. L. Ngai
  • Organizer: Fukuoka International Workshop, Unified concepts of glass transition
  • Place of Presentation: 福岡
  • Year and Date: 2007-11-23
• [Presentation] Molecular dynamics of generalized binary Lennard-Jones systems: effects of anharmonicity and breakdown of the Stokes-Einstein relation (2007)
  • Author(s): J. Habasaki, F. Affouard, M. Descamps, K.L. Ngai
  • Organizer: 5th International Workshop on Complex Systems
  • Place of Presentation: Sendai
  • Year and Date: 2007-09-26
• [Presentation] Molecular dynamics of generalized binary Lennard-Jones systems: effects of anharmonicity and breakdown of the Stokes-Einstein relation (2007)
  • Author(s): J. Habasaki, F. AffouardM. Descamps and K. L. Nai
  • Organizer: 5th International Workshop on Complex Systems
  • Place of Presentation: 仙台
  • Year and Date: 2007-09-26
• [Presentation] Molecular Dynamics Studies of Ionically Conducting Glasses (2007)
  • Author(s): J. Habasaki and K. L. Ngai,
  • Organizer: ゴードン会議
  • Place of Presentation: Plymouth, USA
  • Year and Date: 2007-08-01
• [Presentation] Molecular Dynamics Studies of Ionically Conducting Glasses-The Mixed Alkali Effect Revisited-, (2007)
  • Author(s): J. Habasaki and K. L. Ngai
  • Organizer: ACERS 2007, Glass and Optic Materials Division Meeting & 18th University Conference on Glass
  • Place of Presentation: New York, USA
  • Year and Date: 2007-05-23
• [Presentation] Molecular Dynamics Studies of Ionically Conducting Glasses-The Mixed Alkali Effect Revisited- (2007)
  • Author(s): J. Habasaki, K.L. Ngai
  • Organizer: ACERS 2007, Glass and Optic Materials Division Meeting & 18th University Conference on Glass
  • Place of Presentation: Rochester, New York, USA(招待講演)
• [Presentation] Molecular Dynamics Studies of Ionically Conducting Glasses (2007)
  • Author(s): J. Habasaki, K.L. Ngai
  • Organizer: Gordon Research Conference
  • Place of Presentation: Plymouth, USA
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