Inhibition mechanism of methane hydrate

• Project/Area Number: 16K17857
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Physical chemistry
• Research Institution: Okayama University
• Principal Investigator: Yagasaki Takuma 岡山大学, 異分野基礎科学研究所, 特別契約職員(講師) (40442529)
• Project Period (FY): 2016-04-01 – 2018-03-31
• Project Status: Completed (Fiscal Year 2017)
• Budget Amount: ¥3,120,000 (Direct Cost: ¥2,400,000、Indirect Cost: ¥720,000); Fiscal Year 2017: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000); Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
• Keywords: 包接水和物 / 氷 / 結晶成長 / クラスレートハイドレート / 分子動力学計算 / 分子動力学シミュレーション / 核生成

Outline of Final Research Achievements

We investigated the mechanism of kinetic hydrate inhibitors (KHIs) using molecular dynamics simulations. It is found that crystal growth of clathrate hydrates is not caused by direct interactions between KHIs and water molecules on the hydrate surface but by the Gibbs-Thomson effect. We compared adsorption of KHIs on clathrate hydrates with that of antifreeze proteins on ice Ih, and found that the former is more versatile and flexible than the latter. We also examined novel ice structures that are stable under high pressure and negative pressure.

Research Products

• [Journal Article] Adsorption of Kinetic Hydrate Inhibitors on Growing Surfaces: A Molecular Dynamics Study (2017)
  • Author(s): Yagasaki Takuma、Matsumoto Masakazu、Tanaka Hideki
  • Journal Title: The Journal of Physical Chemistry B Volume: 122 Issue: 13 Pages: 3396-3406
  • DOI: 10.1021/acs.jpcb.7b10356
  • Peer Reviewed
• [Journal Article] On the Thermodynamic Stability of Clathrate Hydrates VI: Complete Phase Diagram (2017)
  • Author(s): Tanaka Hideki、Yagasaki Takuma、Matsumoto Masakazu
  • Journal Title: The Journal of Physical Chemistry B Volume: 122 Issue: 1 Pages: 297-308
  • DOI: 10.1021/acs.jpcb.7b10581
  • Peer Reviewed
• [Journal Article] GenIce: Hydrogen-Disordered Ice Generator (2017)
  • Author(s): Matsumoto Masakazu、Yagasaki Takuma、Tanaka Hideki
  • Journal Title: Journal of Computational Chemistry Volume: 39 Issue: 1 Pages: 61-64
  • DOI: 10.1002/jcc.25077
  • Peer Reviewed / Open Access
• [Journal Article] Communication: Hypothetical ultralow-density ice polymorphs (2017)
  • Author(s): Matsui Takahiro、Hirata Masanori、Yagasaki Takuma、Matsumoto Masakazu、Tanaka Hideki
  • Journal Title: The Journal of Chemical Physics Volume: 147 Issue: 9 Pages: 091101-091101
  • DOI: 10.1063/1.4994757
  • Peer Reviewed / Open Access
• [Journal Article] Phase Diagram of TIP4P/2005 Water at High Pressure (2017)
  • Author(s): Hirata Masanori、Yagasaki Takuma、Matsumoto Masakazu、Tanaka Hideki
  • Journal Title: Langmuir Volume: 33 Issue: 42 Pages: 11561-11569
  • DOI: 10.1021/acs.langmuir.7b01764
  • Peer Reviewed
• [Journal Article] Formation of Clathrate Hydrates of Water-Soluble Guest Molecules. (2016)
  • Author(s): Yagasaki, T., Matsumoto, M. & Tanaka, H.
  • Journal Title: J. Phys. Chem. C Volume: 120 Issue: 38 Pages: 21512-21521
  • DOI: 10.1021/acs.jpcc.6b06498
  • Peer Reviewed
• [Presentation] クラスレートハイドレートの分子動力学シミュレーション (2017)
  • Author(s): 矢ケ崎琢磨
  • Organizer: 「自然科学におけえる階層と全体」シンポジウム
  • Place of Presentation: 名古屋ルーセントタワー
  • Year and Date: 2017-02-14
  • Invited
• [Presentation] 高分子による包接水和物の成長遅延化と不凍タンパク質との比較 (2017)
  • Author(s): 矢ケ崎琢磨, 松本正和, 田中秀樹
  • Organizer: 重点課題５第４回公開シンポジウム
• [Presentation] 速度論的阻害剤による包接水和物の結晶成長遅延化と不凍タンパク質との比較 (2017)
  • Author(s): 矢ケ崎琢磨, 松本正和, 田中秀樹
  • Organizer: 第31回分子シミュレーション討論会
• [Presentation] 速度論的阻害剤の包接水和物への吸着と結晶成長阻害機構 (2017)
  • Author(s): 矢ケ崎琢磨, 松本正和, 田中秀樹
  • Organizer: PCoMSシンポジウム＆計算物質科学スパコン共用事業報告会
• [Presentation] 包接水和物の生成過程の分子動力学シミュレーション (2016)
  • Author(s): 矢ケ崎琢磨, 松本正和, 田中秀樹
  • Organizer: 第8回メタンハイドレート総合シンポジウム
  • Place of Presentation: 産総研臨海副都心センター
  • Year and Date: 2016-12-07
• [Presentation] 包接水和物の生成・分解機構 (2016)
  • Author(s): 矢ケ崎琢磨, 松本正和, 田中秀樹
  • Organizer: 重点課題⑤「エネルギーの高効率な創出，変換・貯蔵，利用の新規基盤技術の開発」第１回連携推進ワークショップ：触媒元素戦略研究との連携を求めて
  • Place of Presentation: 北海道大学
  • Year and Date: 2016-11-30
  • Invited
• [Presentation] 包接水和物の分子シミュレーション (2016)
  • Author(s): 矢ケ崎琢磨, 松本正和, 田中秀樹
  • Organizer: PCoMSシンポジウム ＆計算物質科学スパコン共用事業報告会
  • Place of Presentation: 東北大学
  • Year and Date: 2016-10-18
  • Invited
• [Remarks] 空気よりも軽い氷?! 極めて密度の低い氷「エアロアイス」を予測
  • URL: https://www.okayama-u.ac.jp/tp/release/release_id489.html
• [Remarks] 水に溶解するゲスト分子のクラスレートハイドレートの生成
  • URL: http://theochem.chem.okayama-u.ac.jp/japanese/news/formation-of-clathrate-hydrates-of-water-soluble-guest-molecules.html