Understanding Mechanism of Adsorption-Induced Structure Transition of Metal Organic Frameworks and its Application for Design of New Soft Nanospaces

• Project/Area Number: 21360379
• Research Category: Grant-in-Aid for Scientific Research (B)
• Allocation Type: Single-year Grants
• Section: 一般
• Research Field: Properties in chemical engineering process/Transfer operation/Unit operation
• Research Institution: Kyoto University
• Principal Investigator: MIYAHARA Minoru 京都大学, 工学研究科, 教授 (60200200)
• Co-Investigator(Kenkyū-buntansha): TANAKA Hideki 京都大学, 工学研究科, 講師 (80376368) ; 渡邉 哲 京都大学, 工学研究科, 助教 (80402957)
• Project Period (FY): 2009 – 2011
• Project Status: Completed (Fiscal Year 2011)
• Budget Amount: ¥18,200,000 (Direct Cost: ¥14,000,000、Indirect Cost: ¥4,200,000); Fiscal Year 2011: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2010: ¥2,600,000 (Direct Cost: ¥2,000,000、Indirect Cost: ¥600,000); Fiscal Year 2009: ¥14,040,000 (Direct Cost: ¥10,800,000、Indirect Cost: ¥3,240,000)
• Keywords: 吸着 / 第三世代柔軟多孔性配位錯体 / 分子シミュレーション / 自由エネルギー解析 / 第3世代柔軟多孔性配位錯体

Research Abstract

The Metal-Organic Frameworks(MOF) of the third generation are known to exhibit a steep rise in adsorption isotherm driven by adsorption-induced structure transition, which provides potential applications for gas storage and separation. We succeeded in understanding the mechanism of the adsorption-induced structure transition for the jungle-gym-like and stacked layer MOFs by the free-energy analysis coupled with the molecular simulations.

Research Products

• [Journal Article] Adsorption-Induced Structural Transition of an Interpenet of Free-Energy Profiles (2012)
  • Author(s): H. Sugiyama, S. Watanabe, H. Tanaka, and M. T. Miyahara
  • Journal Title: Langmuir Volume: 28 Pages: 5093-5100
  • Peer Reviewed
• [Journal Article] Adsorption-Induced Structural Transition of an Interpenetrated Porous Coordination Polymer : Detailed Exploration of Free-Energy Profiles (2012)
  • Author(s): Hayato Sugiyama, Satoshi Watanabe, Hideki Tanaka, Minoru T.Miyahara
  • Journal Title: Langmuir Volume: 28 Issue: 11 Pages: 5093-5100
  • DOI: 10.1021/la205063f
  • Peer Reviewed
• [Journal Article] MOFナノ空間における吸着誘起構造転移の機構解明 (2011)
  • Author(s): 宮原稔・沼口遼平
  • Journal Title: 触媒 Volume: 53 Pages: 438-443
  • NAID: 10030178911
• [Journal Article] Unveiling Thermal Transitions of Polymers in Subnanometre pores (2010)
  • Author(s): T. Uemura, N. Yanai, S. Watanabe, H. Tanaka, R. Numaguchi, M. T. Miyahara, Y. Ohta, Nagaoka and S. Kitagawa
  • Journal Title: Nature Communications Volume: 83 Issue: 1 Pages: 1-8
  • DOI: 10.1038/ncomms1091
  • Peer Reviewed
• [Presentation] 多孔性配位高分子が示す吸着誘起構造転移現象の自由エネルギー解析及び遷移状態理論解析 (2012)
  • Author(s): 沼口遼平・田中秀樹・渡邉哲・宮原稔
  • Organizer: 化学工学会第77年会
  • Place of Presentation: 東京
  • Year and Date: 2012-03-16
• [Presentation] Synthesis and Characterization of ZIF-8 Nanoparticles Using a Micromixer (2012)
  • Author(s): Daigo Yamamoto, Taisuke Maki, Satoshi Watanabe, Hideki Tanaka, Minoru Miyahara, Kazuhiro Mae
  • Organizer: The International Conferences on Microreaction Technology (IMRET12)
  • Place of Presentation: Lyon, France
  • Year and Date: 2012-02-20
• [Presentation] Synthesis ank characterization of ZIF-8 Nan particles Using a Mcromixer (2012)
  • Author(s): D. Yamamoto, T. Maki, S. Watanabe, H. Tanaka, M. T. Miyahara, and K. Mae
  • Organizer: Nan oparticles Using a Micromrxer
  • Place of Presentation: Lyon, france
• [Presentation] 細孔壁ラフネスを考慮したAtomisticなシリカ細孔モデルにおける吸着挙動の検討 (2011)
  • Author(s): 田中秀樹, 西山奈津美, 宮原稔
  • Organizer: 第25回日本吸着学会
  • Place of Presentation: 那覇
  • Year and Date: 2011-11-10
• [Presentation] 細孔壁ラフネスを考慮したAtomisticなシリカ細孔モデルにおける吸着挙動の検討 (2011)
  • Author(s): 田中秀樹, 西山奈津美, 宮原稔
  • Organizer: 第25回日本吸着学会研究発表会
  • Place of Presentation: 那覇
  • Year and Date: 2011-11-10
• [Presentation] タックレイヤー型多孔性配位高分子におけるゲート効果発現メカニズム解明 (2011)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 化学工学会第43回秋季大会
  • Place of Presentation: 愛知
  • Year and Date: 2011-09-15
• [Presentation] スタックレイヤー型多孔性配位高分子におけるゲート効果発現メカニズムの解明 (2011)
  • Author(s): 沼口遼平・田中秀樹・渡邉哲・宮原稔
  • Organizer: 化学工学会第43回秋季大会
  • Place of Presentation: 愛知
  • Year and Date: 2011-09-15
• [Presentation] 集積型配位錯体におけるゲート吸着挙動の温度依存性および速度論的解析 (2011)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 第63回コロイドおよ界面化学討輪会
  • Place of Presentation: 京都
  • Year and Date: 2011-09-08
• [Presentation] 集積型配位錯体におけるゲート吸着挙動の温度依存性および速度論的解析 (2011)
  • Author(s): 沼口遼平・田中秀樹・渡邉哲・宮原稔
  • Organizer: 第63回コロイドおよび界面化学討論会
  • Place of Presentation: 京都
  • Year and Date: 2011-09-08
• [Presentation] Grand free-energy analysis of structural transition based on molecular simulation : How and to what extent can a simple model elucidate the mechanism? (2011)
  • Author(s): M.T.Miyahara, R.Numaguchi, H.Sugiyama, S.Watanabe, H.Tanaka
  • Organizer: Adsorption in Compliant Nanoporous Solids : Theory, Simulation, and Experiments
  • Place of Presentation: Paris, France
  • Year and Date: 2011-06-10
• [Presentation] Detailed and extended free-energy analysis of adsorption-induced lattice transition of MOFs with flexible structures (2011)
  • Author(s): M.T.Miyahara, R.Numaguchi, H.Sugiyama, S.Watanabe, H.Tanaka
  • Organizer: COPS-IX (9th International Symposium on the Characterization of Porous Solids)
  • Place of Presentation: Dresden, Germany
  • Year and Date: 2011-06-07
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネルギー解析 (2011)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 化学工学会 第76年会
  • Place of Presentation: 東京
  • Year and Date: 2011-03-24
• [Presentation] 多孔性配位高分子が示す吸着誘起構造転移現象の自由エネルギー解析及び遷状態理論解析 (2011)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 化学工学会第77年会
  • Place of Presentation: 東京
• [Presentation] Grand free-energy analysis of structuratransition based on mHow and to what extent can a simple model elucidate the mechanism (2011)
  • Author(s): M. T. Miyahara, R. Numaguchi, H. Sugiyama, S. Watanabe and H. Tanaka
  • Organizer: Adsorption in Compliant Nan oporous Solids
  • Place of Presentation: Paris, France
• [Presentation] Detailed and extended free-energy analysof adsorption-induced lattice transition of MOFs with flexible structures (2011)
  • Author(s): M. T. Miyahara, R. Numaguchi, H. Sugiyama, S. Watanabe and H. Tanaka
  • Place of Presentation: Dresden, Germany
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネギー解析 (2011)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 第24回化学工学3支部合同徳島大会表会
  • Place of Presentation: 宮城
• [Presentation] Adsorption-InMOF_S with Flexible Structures : Free-Energy Analysis based on Molecular Simulation (2010)
  • Author(s): M. Miyahara, H. Sugiyama, Y. Mino, R. Numaguchi, S. Watanabe and H. Tanaka
  • Place of Presentation: Hawae, USA
  • Year and Date: 2010-12-16
• [Presentation] Adsorption-Induced Lattice Transition of MOFs with Flexible Structures : Free-Energy Analysis based on Molecular Simulation (2010)
  • Author(s): M.Miyahara, H.Sugiyama, Y.Mino, R.Numaguchi, S.Watanabe, H.Tanaka
  • Organizer: The International Chemical Congress of Pacific Basin Societies (PacifiChem 2010)
  • Place of Presentation: Hawai, USA
  • Year and Date: 2010-12-16
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネルギー解析 (2010)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 材料化学システム工学討論会
  • Place of Presentation: 京都
  • Year and Date: 2010-12-05
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネルギー解析 (2010)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 材料化学システム工学討論会2010
  • Place of Presentation: 京都
  • Year and Date: 2010-12-05
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネルギー解析 (2010)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 第24回日本吸着学会研究発表会
  • Place of Presentation: 宮城
  • Year and Date: 2010-11-06
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネルギー解析 (2010)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 第3回化学工学3支徳島大会
  • Place of Presentation: 徳島
  • Year and Date: 2010-10-23
• [Presentation] スタックレイヤー型多孔性配位高分子における吸着誘起構造転移の自由エネルギー解析 (2010)
  • Author(s): 沼口遼平, 田中秀樹, 渡邉哲, 宮原稔
  • Organizer: 第3回化学工学3支部合同徳島大会
  • Place of Presentation: 徳島
  • Year and Date: 2010-10-23
• [Presentation] Adsorption-Induced Lattice Transition of MOFs with Flexible Structures : FAnalysis based on Molecular Simulation (2010)
  • Author(s): H. Sugiyama, Y. Mino, S. Watanabe, H. Tanaka and M. Miyahara
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2010-10-06
• [Presentation] Adsorption-Induced Lattice Transition of MOFs with Flexible Structures : Free-Energy Analysis based on Molecular Simulation (2010)
  • Author(s): H.Sugiyama, Y.Mino, S.Watanabe, H.Tanaka , M.Miyahara
  • Organizer: 13th Asia Pacific Confederation of Chemical Engineering Congress (APCChE 2010)
  • Place of Presentation: Taipei, Taiwan
  • Year and Date: 2010-10-06
• [Presentation] A Thermodynamic Model for Adsorption-Induced Structural Transition of Flexible Porous Coordination Polymer (2010)
  • Author(s): H.Sugiyama, A.Yamamoto, H.Tanaka, S.Watanabe, T.Fukushima, Y.Hijikata, S.Horike, Y.Kubota, S.Kitagawa , M.Miyahara
  • Organizer: International Conference on Nanoscopic Colloid and Surface Science (NCSS 2010)
  • Place of Presentation: Chiba, Japan
  • Year and Date: 2010-09-21
• [Presentation] 一次元ナノチャンネル内での鎖状分子集団の擬似凝固挙動 (2010)
  • Author(s): 沼口遼平, 目良友穂, 渡邉哲, 田中秀樹, 宮原稔
  • Organizer: 化学学会第42回秋季大会
  • Place of Presentation: 京都
  • Year and Date: 2010-09-07
• [Presentation] Adsorption-Induced Structural Transition of a Flexible Porous Coordination Polymer (2010)
  • Author(s): H. Sugiyama, A. Yamamoto, H. Tanaka, S. Watanabe, T. Fukushima, Y. Hijikata, S. Horike, Y. Kubota, S.
  • Place of Presentation: Marseille, France H. Sugiy
  • Year and Date: 2010-09-07
• [Presentation] Prediction of Adsorption-Induced Structural Transition of a Flexible Porous Coordination Polymer (2010)
  • Author(s): H.Sugiyama, A.Yamamoto, H.Tanaka, S.Watanabe, T.Fukushima, Y.Hijikata, S.Horike, Y.Kubota, S.Kitagawa , M.Miyahara
  • Organizer: 2nd International Conference on Metal-Organic Frameworks and Open Framework Compounds (MOF2010)
  • Place of Presentation: Marseille, France
  • Year and Date: 2010-09-07
• [Presentation] 一次元ナノチャンネル内での鎖状分子集団の擬似凝固挙動 (2010)
  • Author(s): 沼口遼平, 目良友穂, 渡邉哲, 田中秀樹, 宮原稔
  • Organizer: 化学工学会 第42回秋季大会
  • Place of Presentation: 京都
  • Year and Date: 2010-09-07
• [Presentation] Free Energy Analysis for Adsorption-Induced Structural Transitiona Doubly Interpenetrating PCP (2010)
  • Author(s): H. Sugiyama, S. Watand, H. Tanaka and M. Miyahara
  • Place of Presentation: Awaji, Japan
  • Year and Date: 2010-05-25
• [Presentation] Free Energy Analysis for Adsorption-Induced Structural Transition of a Doubly Interpenetrating PCP (2010)
  • Author(s): H.Sugiyama, S.Watanabe, H.Tanaka, M.Miyahara
  • Organizer: The 10th International Conference on Fundamentals of Adsorption (FOA10)
  • Place of Presentation: Awaji, Japan
  • Year and Date: 2010-05-25
• [Presentation] Quasi-Freezing Behavior of Chain Molecules CChannels of Porous Coordination Polymers (2010)
  • Author(s): R. Numaguchi, T. Mera, S. Watanabe, H. Tanaka and M. T. Miyahara
  • Place of Presentation: Awaji, Japan
  • Year and Date: 2010-05-24
• [Presentation] Quasi-Freezing Behavior of Chain Molecules Confined in One Dimensional Channels of Porous Coordination Polymers (2010)
  • Author(s): R.Numaguchi, T.Mera, S.Watanabe, H.Tanaka, M.T.Miyahara
  • Organizer: The 10th International Conference on Fundamentals of Adsorption (FOA10)
  • Place of Presentation: Awaji, Japan
  • Year and Date: 2010-05-24
• [Presentation] 相互貫入型配位錯体におけるの細孔径・温度依存性 (2009)
  • Author(s): 杉山隼人, 渡邉哲, 田中秀樹, 宮原稔
  • Organizer: 第23回日本着学会研究発表会
  • Place of Presentation: 豊橋
  • Year and Date: 2009-11-27
• [Presentation] 相互貫入型配位錯体におけるゲート効果の細孔径・温度依存性 (2009)
  • Author(s): 杉山隼人, 渡邉哲, 田中秀樹, 宮原稔
  • Organizer: 第23回 日本吸着学会研究発表会
  • Place of Presentation: 豊橋
  • Year and Date: 2009-11-27
• [Presentation] 動型配位錯体における吸着誘起移の分子シミュレーション (2009)
  • Author(s): 杉山隼人, 渡邉哲, 田中秀樹, 宮原稔
  • Organizer: 第62回コロイドおよび界面化学討論会
  • Place of Presentation: 岡山
  • Year and Date: 2009-09-19
• [Presentation] 可動型配位錯体における吸着誘起構造転移の分子シミュレーション (2009)
  • Author(s): 杉山隼人, 渡邉哲, 田中秀樹, 宮原稔
  • Organizer: 第62回コロイドおよび界面化学討論会
  • Place of Presentation: 岡山
  • Year and Date: 2009-09-19
• [Presentation] Detailed Investigation on Free Energy for Adsorption-Induced Lattice Structural Transition of a Flexible (2009)
  • Author(s): H. Sugiyama, S. Watanabe and M. Miyahara
  • Place of Presentation: Singapore
  • Year and Date: 2009-05-25
• [Presentation] Free Energy Analysis for Adsorption-Induced Lattice Transition of Flexible Coordination Framework (2009)
  • Author(s): S. Watanabe, H. Sugiyama, H. Adachi, H. Tanaka and M. Miyahara
  • Place of Presentation: Singapore
  • Year and Date: 2009-05-25
• [Presentation] Free Energy Analysis for Adsorption-Induced Lattice Transition of Flexible Coordination Framework (2009)
  • Author(s): S.Watanabe, H.Sugiyama, H.Adachi, H.Tanaka, M.Miyahara
  • Organizer: The 5th Pacific Basin Conference on Adsorption Science and Technology
  • Place of Presentation: Singapore
  • Year and Date: 2009-05-25
• [Presentation] Detailed Investigation on Free Energy for Adsorption-Induced Lattice Structural Transition of a Flexible (2009)
  • Author(s): 杉山隼人, 渡邉哲, 宮原稔
  • Organizer: The 5th Pacific Basin Conference on Adsorption Science and Technology
  • Place of Presentation: Singapore
  • Year and Date: 2009-05-25
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