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Theoretical prediction of new ice polymophs and their phase behaviors

Research Project

Project/Area Number 25288008
Research Category

Grant-in-Aid for Scientific Research (B)

Allocation TypePartial Multi-year Fund
Section一般
Research Field Physical chemistry
Research InstitutionOkayama University

Principal Investigator

Tanaka Hideki  岡山大学, 自然科学研究科, 教授 (80197459)

Co-Investigator(Kenkyū-buntansha) MATSUMOTO Masakazu  岡山大学, 大学院自然科学研究科, 准教授 (10283459)
Project Period (FY) 2013-04-01 – 2016-03-31
Project Status Completed (Fiscal Year 2015)
Budget Amount *help
¥18,070,000 (Direct Cost: ¥13,900,000、Indirect Cost: ¥4,170,000)
Fiscal Year 2015: ¥5,460,000 (Direct Cost: ¥4,200,000、Indirect Cost: ¥1,260,000)
Fiscal Year 2014: ¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2013: ¥7,670,000 (Direct Cost: ¥5,900,000、Indirect Cost: ¥1,770,000)
Keywords水 / 氷 / ハイドレート / シミュレーション / 高圧
Outline of Final Research Achievements

We have calculated various thermal properties of ices including ice XVI such as the negative thermal expansivity. It is also found a possible mechanism for contraction of ice upon accommodation of guest spaces and disappearance of the negative thermal expansivity. Large scale molecular dynamics simulations, which are much closer to laboratory conditions, have been performed to investigate a dissociation mechanism of methane clathrate hydrate. A large and a long time molecular dynamics simulation reveals that a plastic phase of water transforms to ice VII via second order phase transition in high temperature and pressure condition, whereby a critical line replaces the usual phase boundary of first order.

Report

(4 results)
  • 2015 Annual Research Report   Final Research Report ( PDF )
  • 2014 Annual Research Report
  • 2013 Annual Research Report
  • Research Products

    (34 results)

All 2016 2015 2014 2013

All Journal Article (20 results) (of which Peer Reviewed: 17 results,  Acknowledgement Compliant: 7 results) Presentation (13 results) (of which Int'l Joint Research: 1 results,  Invited: 7 results) Book (1 results)

  • [Journal Article] Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy2016

    • Author(s)
      Nakamura, Tatsuya ; Matsumoto, Masakazu; Yagasaki, Takuma; Tanaka, Hideki
    • Journal Title

      J. Phys. Chem. B

      Volume: 120 Issue: 8 Pages: 1843-1848

    • DOI

      10.1021/acs.jpcb.5b09544

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Mechanism of Slow Crystal Growth of Tetrahydrofuran Clathrate Hydrate2016

    • Author(s)
      Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki
    • Journal Title

      J. Phys. Chem. C

      Volume: 120 Issue: 6 Pages: 3305-3313

    • DOI

      10.1021/acs.jpcc.5b10293

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Anomalous thermodynamic properties of ice XVI and metastable hydrates2016

    • Author(s)
      Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki
    • Journal Title

      Phys. Rev. B

      Volume: 93 Issue: 5 Pages: 054118-054118

    • DOI

      10.1103/physrevb.93.054118

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Adsorption Mechanism of Inhibitor and Guest Molecules on the Surface of Gas Hydrates2015

    • Author(s)
      Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki
    • Journal Title

      J. Amer. Chem. Soc.

      Volume: 137 Issue: 37 Pages: 12079-12085

    • DOI

      10.1021/jacs.5b07417

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Chiral Ordering in Supercooled Liquid Water and Amorphous Ice2015

    • Author(s)
      Matsumoto, Masakazu; Yagasaki, Takuma; Tanaka, Hideki
    • Journal Title

      Phys. Rev. Lett.

      Volume: 115 Issue: 19

    • DOI

      10.1103/physrevlett.115.197801

    • NAID

      120005691025

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Effects of thermodynamic inhibitors on the dissociation of methane hydrate: a molecular dynamics study2015

    • Author(s)
      Yagasaki, Takuma; Matsumoto, Masakazu; Tanaka, Hideki
    • Journal Title

      Phys. Chem. Chem. Phys.

      Volume: 17 Issue: 48 Pages: 32347-32357

    • DOI

      10.1039/c5cp03008k

    • Related Report
      2015 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Reply to “Comment on ‘Spontaneous liquid-liquid phase separation of water’2015

    • Author(s)
      Yagasaki, T., Matsumoto, M. & Tanaka, H.
    • Journal Title

      Phys. Rev. E

      Volume: 91 Issue: 1 Pages: 016302-016302

    • DOI

      10.1103/physreve.91.016302

    • NAID

      120006346218

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed / Acknowledgement Compliant
  • [Journal Article] Structure, dynamics and thermodynamic stability of high-pressure ices and clathrate hydrates2014

    • Author(s)
      Takuma Yagasaki, Kazuhiro Himoto, Tatsuya Nakamura, Masakazu Matsumoto, Hideki Tanaka
    • Journal Title

      Molecular Simulation

      Volume: 41 Issue: 10-12 Pages: 868-873

    • DOI

      10.1080/08927022.2014.951642

    • Description
      印刷中
    • Related Report
      2015 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spin-One Ising Model for Ice VII-Plastic Ice Phase Transitions2014

    • Author(s)
      Masakazu Matsumoto, Kazuhiro Himoto, Hideki Tanaka
    • Journal Title

      The Journal of Physical Chemistry B

      Volume: 118 Issue: 47 Pages: 13387-92

    • DOI

      10.1021/jp5049502

    • Description
      印刷中
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Dissociation of Methane Hydrate in Aqueous NaCl Solutions2014

    • Author(s)
      Yagasaki, T., Matsumoto, M., Andoh, Y., Okazaki, S. & Tanaka, H.
    • Journal Title

      J. Phys. Chem. B

      Volume: 118 Issue: 40 Pages: 11797-11804

    • DOI

      10.1021/jp507978u

    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure and Thermodynamic Stability of High-Pressure Filled Ices Containing Hydrogen2014

    • Author(s)
      Hakim, L., Yagasaki, T., Matsumoto, M. & Tanaka, H.
    • Journal Title

      The Review of High Pressure Science and Technology

      Volume: 24 Issue: 4 Pages: 265-269

    • DOI

      10.4131/jshpreview.24.265

    • NAID

      130004841903

    • ISSN
      0917-639X, 1348-1940
    • Related Report
      2014 Annual Research Report
    • Peer Reviewed
  • [Journal Article] On the thermodynamic stability of hydrogen hydrates in the presence of promoter molecules2014

    • Author(s)
      Nakayama, T., Matsumoto, M. & Tanaka, H.
    • Journal Title

      SOLAR CHEMICAL ENERGY STORAGE: SolChES

      Volume: 1568 Pages: 46-52

    • DOI

      10.1063/1.4848090

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Effect of Bubble Formation on the Dissociation of Methane Hydrate in Water: A Molecular Dynamics Study.2014

    • Author(s)
      Yagasaki, T., Matsumoto, M., Andoh, Y., Okazaki, S. & Tanaka, H.
    • Journal Title

      J. Phys. Chem. B

      Volume: 118 Issue: 7 Pages: 1900-1906

    • DOI

      10.1021/jp412692d

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Yet another criticality of water2014

    • Author(s)
      K. Himoto, M. Matsumoto, and H. Tanaka
    • Journal Title

      Physical Chemistry Chemical Physics

      Volume: 16 Issue: 11 Pages: 5081-5087

    • DOI

      10.1039/c3cp54726d

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Spontaneous liquid-liquid phase separation of water2014

    • Author(s)
      Yagasaki, T., Matsumoto, M. & Tanaka, H.
    • Journal Title

      Phys. Rev. E

      Volume: 89 Issue: 2 Pages: 020301-020301

    • DOI

      10.1103/physreve.89.020301

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] プラスチック氷の構造とダイナミクス2013

    • Author(s)
      樋本和大、松本正和、田中秀樹
    • Journal Title

      低温科学

      Volume: 71 Pages: 131-140

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] 立体フラーレン型化合物の構造選択則2013

    • Author(s)
      樋本和大、松本正和
    • Journal Title

      低温科学

      Volume: 71 Pages: 161-171

    • Related Report
      2013 Annual Research Report
    • Peer Reviewed
  • [Journal Article] ガスハイドレートの熱力学的安定性について2013

    • Author(s)
      田中秀樹, 松本正和
    • Journal Title

      高圧力の科学と技術

      Volume: 23 Pages: 94-102

    • NAID

      10031183848

    • Related Report
      2013 Annual Research Report
  • [Journal Article] van der Waals & Platteeuw モデルによるガスハイドレート相平衡推算の課題と展望2013

    • Author(s)
      内田努, 菅原武, 大垣一成, 田中秀樹, 竹谷敏, 谷篤史
    • Journal Title

      高圧力の科学と技術

      Volume: 23 Pages: 141-147

    • Related Report
      2013 Annual Research Report
  • [Journal Article] Statistical mechanical approach to the thermodynamic stability of clathrate hydrates2013

    • Author(s)
      H. Tanaka and M. Matsumoto
    • Journal Title

      Adv. Chem. Phys.

      Volume: 152 Pages: 421-462

    • Related Report
      2013 Annual Research Report
  • [Presentation] TCCI報告4 重点課題「水素・メタンハイドレートの生成、融解機構と熱力学的安定性」2016

    • Author(s)
      田中秀樹
    • Organizer
      計算分子科学研究拠点 第6回研究会
    • Place of Presentation
      愛知県岡崎市 自然科学研究機構 岡崎コンファレンスセンター
    • Year and Date
      2016-03-14
    • Related Report
      2015 Annual Research Report
  • [Presentation] サブ課題C「エネルギー・資源の有効利用 - 化学エネルギー」研究計画概要2016

    • Author(s)
      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2回公開シンポジウム
    • Place of Presentation
      愛知県岡崎市 自然科学研究機構 岡崎コンファレンスセンター
    • Year and Date
      2016-03-07
    • Related Report
      2015 Annual Research Report
  • [Presentation] アモルファス氷の微視的構造とカイラリティ2015

    • Author(s)
      松本正和
    • Organizer
      溶液化学シンポジウム
    • Place of Presentation
      高知市 高知大学
    • Year and Date
      2015-10-22
    • Related Report
      2015 Annual Research Report
    • Invited
  • [Presentation] 解析と可視化2015

    • Author(s)
      松本正和
    • Organizer
      分子シミュレーションスクール
    • Place of Presentation
      愛知県岡崎市 分子科学研究所
    • Year and Date
      2015-10-14
    • Related Report
      2015 Annual Research Report
  • [Presentation] Water as a network2015

    • Author(s)
      松本正和
    • Organizer
      京都大学応用数学セミナー(KUAMS)
    • Place of Presentation
      京都市 京都大学
    • Year and Date
      2015-05-19
    • Related Report
      2015 Annual Research Report
  • [Presentation] Precursors of ice nucleation2015

    • Author(s)
      Masakazu Matsumoto
    • Organizer
      Princeton workshop on ice nucleation
    • Place of Presentation
      Princeton, USA (Princeton Center for Theoretical Science)
    • Year and Date
      2015-04-23
    • Related Report
      2015 Annual Research Report
    • Int'l Joint Research
  • [Presentation] Thermodynamic Stability and Melting Dynamics of Clathrate Hydrates2015

    • Author(s)
      Hideki Tanaka
    • Organizer
      4th CBNM 2015 - NAGANO
    • Place of Presentation
      ホテルメトロポリタン長野(長野市)
    • Year and Date
      2015-03-17
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Structure,Dynamics and Thermodynamic Stability of Clathrate Hydrates and High Pressure Filled Ices2015

    • Author(s)
      Hideki Tanaka
    • Organizer
      The 5th Annual Basic ScienceInternational
    • Place of Presentation
      malang(インドネシア)
    • Year and Date
      2015-02-11
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 「京」を用いたメタンハイドレート融解ダイナミクス2015

    • Author(s)
      田中 秀樹
    • Organizer
      「自然科学における階層と全体」シンポジウム
    • Place of Presentation
      桑山ビル(愛知県名古屋市)
    • Year and Date
      2015-01-20
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 水、氷、メタンハイドレートの相転移と水分子の動き2014

    • Author(s)
      田中 秀樹
    • Organizer
      3D projection Conference on Molecular Science
    • Place of Presentation
      九州工業大学・情報工学部(福岡県飯塚市)
    • Year and Date
      2014-12-06
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] 水素ハイドレートとfilled iceの安定性2014

    • Author(s)
      田中 秀樹
    • Organizer
      第14回メタンハイドレート研究アライアンス講演会
    • Place of Presentation
      産業技術総合研究所臨海副都心センター(東京)
    • Year and Date
      2014-09-17
    • Related Report
      2014 Annual Research Report
  • [Presentation] Structure,Dynamics and Thermodynamic Stability of High Pressure Icesand Clathrate Hydrates2014

    • Author(s)
      Hideki Tanaka
    • Organizer
      国立台湾大学理学院
    • Place of Presentation
      Taipei(台湾)
    • Year and Date
      2014-09-04
    • Related Report
      2014 Annual Research Report
    • Invited
  • [Presentation] Structure, Dynamics, and Thermodynamic2013

    • Author(s)
      H. Tanaka
    • Organizer
      3rd International Conference on Molecular Simulation
    • Place of Presentation
      Kobe, Japan
    • Related Report
      2013 Annual Research Report
    • Invited
  • [Book] 分子熱統計力学: 化学平衡から反応速度まで2014

    • Author(s)
      田中秀樹、高塚和夫
    • Total Pages
      234
    • Publisher
      東京大学出版会
    • Related Report
      2014 Annual Research Report

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Published: 2013-05-21   Modified: 2019-07-29  

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