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Structure and hydration of mineral crystal surfaces

Research Project

Project/Area Number 21540493
Research Category

Grant-in-Aid for Scientific Research (C)

Allocation TypeSingle-year Grants
Section一般
Research Field Petrology/Mineralogy/Science of ore deposit
Research InstitutionOkayama University (2011)
Tokyo Institute of Technology (2009-2010)

Principal Investigator

KAWAMURA Katsuyuki  岡山大学, 大学院・環境学研究科, 教授 (00126038)

Project Period (FY) 2009 – 2011
Project Status Completed (Fiscal Year 2011)
Budget Amount *help
¥4,420,000 (Direct Cost: ¥3,400,000、Indirect Cost: ¥1,020,000)
Fiscal Year 2011: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2010: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2009: ¥1,820,000 (Direct Cost: ¥1,400,000、Indirect Cost: ¥420,000)
Keywords鉱物結晶 / 表面 / 吸着 / 水和 / 赤外吸収分光 / 分子シミュレーション / 分子動力学法 / 電子状態計算 / 地殻・マントル物質 / ナノ材料 / 表面・界面構造 / 計算科学 / 環境材料 / 粘土鉱物 / 鉱物-水相互作用
Research Abstract

[Infrared absorption spectra] In situ infrared spectra under temperatures and humidity ware obtained by ATR-FTIR methods of 0ne and five reflections. Under stress using weights, the spectra of water pinched between ATR-diamond crystal and mineral surface were measured as function of weight.
[X-ray diffraction] X-ray diffraction patterns of adsorbed water and crystal surface were obtain aθ-θtype goniometer with constant low angle incident x-ray beam. We also performed refractivity measurements at KEK-PF to obtain atom distributions in water and alkali halide aqueous solutions near crystal surfaces.
[Molecular simulations] Molecular dynamics simulations of corresponding systems with the experiments above were carried out using our inter atomic potential models and the MD code, MXDORTO/MXDTRICL.
We are performing combined analyses od experimental results and computations.

Report

(4 results)
  • 2011 Annual Research Report   Final Research Report ( PDF )
  • 2010 Annual Research Report
  • 2009 Annual Research Report
  • Research Products

    (45 results)

All 2012 2011 2010 2009

All Journal Article (24 results) (of which Peer Reviewed: 24 results) Presentation (21 results)

  • [Journal Article] A new source of water in seismogenic subduction zones2012

    • Author(s)
      Kameda, Yamaguchi, Saito, Sakuma, Kawamura, Kimura
    • Journal Title

      Geophysical Research Letters

      Volume: (印刷中)

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure and dynamics of water on Li+-, Na+-, K+-, Cs+-, H3O+-exchanged muscovite surfaces : A molecular dynamics study2011

    • Author(s)
      H. SAKUMA and K. KAWAMURA
    • Journal Title

      Geochimica et Cosmochimica Acta

      Volume: 75 Pages: 63-81

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulations of nucleation from vapor to solid composed of Lennard-Jones molecules2011

    • Author(s)
      K. K. Tanaka, H. Tanaka, T. Yamamoto, and K. Kawamura
    • Journal Title

      J. Chem. Phys.

      Volume: 134 Pages: 204313-204313

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Systematic study of montmorillonite swelling behavior for exchangeable cations measured up to 150°C by in situ X-ray diffractometry2011

    • Author(s)
      S. MORODOME and K. KAWAMURA
    • Journal Title

      Clays and Clay Minerals

      Volume: 59 Pages: 165-175

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Origin of activation energy in a superionic conductor2011

    • Author(s)
      O. Kamishima, K. Kawamura, T. Hattori, and J. Kawamura
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: 23 Pages: 225404-13

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] A new source of water in seismogenic subduction zones2011

    • Author(s)
      J. Kameda, A. Yamaguchi, S. Saito, H. Sakuma, K. Kawamura, and G. Kimura
    • Journal Title

      Geophysical Research Letters

      Volume: (in press)

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics of ion incident angle Dependence of sputtering yield in chlorine-adsorbed GaN crystal2011

    • Author(s)
      K. Harafuji and K. Kawamura
    • Journal Title

      Jpn. J. Appl. Phys

      Volume: 50

    • NAID

      210000071100

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics simulations of nucleation from vapor to solid composed of Lennard-Jones molecules2011

    • Author(s)
      Tanaka, Tanaka, Yamamoto, Kawamura
    • Journal Title

      J.Chem.Phys

      Volume: 134 Pages: 204313-204313

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Systematic study of montmorillonite swelling behavior for exchangeable cations measured up to 150℃2011

    • Author(s)
      Morodome, Kawamura
    • Journal Title

      Clays and Clay Minerals

      Volume: 59 Pages: 165-175

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Origin of activation energy in a superionic conductor2011

    • Author(s)
      Kamishima, Kawamura, Hattori, Kawamura
    • Journal Title

      Journal of Physics : Condensed Matter

      Volume: 23

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Molecular dynamics of ion incident angle Dependence of sputtering yield in chlorine-adsorbed GaN crystal2011

    • Author(s)
      Harafuji, Kawamura
    • Journal Title

      Jpn.J.Appl.Phys.

      Volume: 50

    • NAID

      210000071100

    • Related Report
      2011 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Estimating the corrosion of compacted bentonite by a conceptual model based on microbial growth dynamics2010

    • Author(s)
      M. Nakano and K. Kawamura
    • Journal Title

      Applied Clay Science

      Volume: 47 Pages: 43-50

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Point defects induced by physical sputtering in wurtzitep type GaN crystal2010

    • Author(s)
      K. Harafuji and K. Kawamura
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Modeling estimation of Microbial Decomposition of Calcium Silicate Hydrate and Concrete Biodegradation2010

    • Author(s)
      M. NAKANO and K. KAWAMURA
    • Journal Title

      Clay Science

      Volume: 14 Pages: 163-171

    • NAID

      110007641852

    • Related Report
      2011 Final Research Report 2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Chemical Sputtering of GaN Crystal with a Chlorine-Adsorbed Layer2010

    • Author(s)
      K. Harafuji and K. Kawamura
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Structure and dynamics of water on Li+-, Na+-, K+-, Cs+-, H30+-exchanged muscovite surfaces : A molecular dynamics study2010

    • Author(s)
      Sakuma, Kawamura
    • Journal Title

      Geochimica et Cosmochimica Acta

      Volume: 75 Pages: 63-81

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Point defects induced by physical sputtering in wurtziteptype GaN crystal2010

    • Author(s)
      Harafuji, Kawamura
    • Journal Title

      Japanese Journal of Applied Physics

      Volume: 49

    • Related Report
      2010 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Estimating the corrosion of compacted bentonite by a conceptual modelbased on microbial growth dynamics2010

    • Author(s)
      Nakano, Kawamura
    • Journal Title

      Appl.Clay Scie.. 47

      Pages: 43-50

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Transport phenomena in kaolinite clay : Molecular simulation, homogenization analysis and similitude law. International Jornal for Numerical and Analytical Methods in Geomechanics2009

    • Author(s)
      J. H. Choi, A. H. M. F. Anwar. K. Kawamura, and Y. Ichikawa
    • Journal Title

      Int. J. Numer. Anal. Meth. Geomech

      Volume: 33 Pages: 687-707

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Swelling behavior of Na-and Ca-montmorillonite up to 150C by in situ x-ray diffraction experiments2009

    • Author(s)
      M. Shoji and K. Katsuyuki
    • Journal Title

      Clays and Clay minerals

      Volume: Vol.57, No.2 Pages: 150-160

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Structure and dynamics of water on muscovite mica surfaces2009

    • Author(s)
      S. Hiroshi and K. KAWAMURA
    • Journal Title

      Geochimica et Cosmochimica Acta

      Volume: 73 Pages: 4100-4110

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] 白雲母表面-水界面における原子分布の解明2009

    • Author(s)
      佐久間博・河村雄行
    • Journal Title

      粘土科学

      Volume: 第48巻,第2号 Pages: 77-81

    • Related Report
      2011 Final Research Report
    • Peer Reviewed
  • [Journal Article] Swelling behavior of Na-and Ca-montmorillonite up to 150C by in situx-ray diffraction experiments2009

    • Author(s)
      Morodome, Kawamura
    • Journal Title

      Clays and Clay minerals 57(2)

      Pages: 150-160

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Journal Article] Structure and dynamics of water on muscovite mica surfaces2009

    • Author(s)
      Sakuma, Kawamura
    • Journal Title

      Geochimica et Cosmochimica Acta 73

      Pages: 4100-4110

    • Related Report
      2009 Annual Research Report
    • Peer Reviewed
  • [Presentation] 東日本大震災:地球、そのダイナミックな姿2012

    • Author(s)
      河村雄行
    • Organizer
      シンポジウム「福島で何が起きたか?事実そして未来」
    • Place of Presentation
      岡山大学、岡山
    • Year and Date
      2012-03-15
    • Related Report
      2011 Final Research Report
  • [Presentation] 東日本大震災:地球、そのダイナミックな姿2012

    • Author(s)
      河村雄行
    • Organizer
      シンポジウム「福島で何が起きたか?事実そして未来」
    • Place of Presentation
      岡山大学、岡山(招待講演)
    • Year and Date
      2012-03-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] 高圧下におけるシリケイトメルトの分子動力学シミュレーション2011

    • Author(s)
      則竹史哉、河村雄行
    • Organizer
      第25回分子シミュレーション討論会
    • Place of Presentation
      東京工業大学、大岡山
    • Year and Date
      2011-12-06
    • Related Report
      2011 Annual Research Report
  • [Presentation] 珪酸塩ガラスのアルカリ自己拡散に関する分子動力学珪酸2011

    • Author(s)
      白木康一、河村雄行
    • Organizer
      第25回分子シミュレーション討論会
    • Place of Presentation
      東京工業大学大岡山
    • Year and Date
      2011-12-05
    • Related Report
      2011 Annual Research Report
  • [Presentation] 水と水溶液の構造と物性-分子シミュレーションによる-2011

    • Author(s)
      河村雄行
    • Organizer
      第32回熱物性シンポジウム
    • Place of Presentation
      慶応義塾大学(日吉)、横浜
    • Year and Date
      2011-11-23
    • Related Report
      2011 Final Research Report
  • [Presentation] 水と水溶液の構造と物性-分子シミュレーションによる-2011

    • Author(s)
      河村雄行
    • Organizer
      第32回熱物性シンポジウム
    • Place of Presentation
      慶応義塾大学(日吉)、横浜(招待講演)
    • Year and Date
      2011-11-23
    • Related Report
      2011 Annual Research Report
  • [Presentation] Variation of properties of smectites in terms of layer charge-Molecular dynamics simulation study-2011

    • Author(s)
      K. KAWAMURA
    • Organizer
      Japan-Korea Joint Symposium for Radio-Active Waste Disposal
    • Place of Presentation
      Jeju, Korea
    • Year and Date
      2011-10-14
    • Related Report
      2011 Final Research Report
  • [Presentation] Variation of properties of smectites in terms of layer charge-Molecular dynamics simulation study-2011

    • Author(s)
      Katsuyuki KAWAMURA
    • Organizer
      Japan-Korea Joint Symposium for Radio-Active Waste Disposal
    • Place of Presentation
      Jeju, Korea(invited)(招待講演)
    • Year and Date
      2011-10-14
    • Related Report
      2011 Annual Research Report
  • [Presentation] Molecular dynamics simulations of clay mineral-water interfaces2011

    • Author(s)
      K. KAWAMURA
    • Organizer
      48th Annual Meeting of The Clay Minerals Society
    • Place of Presentation
      Lake Tahoe, Arizona, USA
    • Year and Date
      2011-09-27
    • Related Report
      2011 Final Research Report
  • [Presentation] Molecular dynamics simulations of clay mineral-water interfaces2011

    • Author(s)
      Katsuyuki KAWAMURA
    • Organizer
      48^<th> Annual Meeting of The Clay Minerals Society
    • Place of Presentation
      Lake Tahoe, Arizona, USA(Key note lecuture)(招待講演)(基調講演)
    • Year and Date
      2011-09-27
    • Related Report
      2011 Annual Research Report
  • [Presentation] スメクタイトの粘性の分子動力学計算2011

    • Author(s)
      河村雄行
    • Organizer
      第55回粘土科学討論会
    • Place of Presentation
      鹿児島大学
    • Year and Date
      2011-09-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] 500気圧下までのモンモリロナイト膨潤挙動2011

    • Author(s)
      佐藤毅、河村雄行
    • Organizer
      第55回粘土科学討論会
    • Place of Presentation
      鹿児島大学
    • Year and Date
      2011-09-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] 点欠陥と転位によるMgO結晶の拡散2011

    • Author(s)
      辻野典秀、河村雄行
    • Organizer
      日本コンピュータ化学会2011年春季年会
    • Place of Presentation
      東京工業大学大岡山
    • Year and Date
      2011-06-16
    • Related Report
      2011 Annual Research Report
  • [Presentation] 分子シミュレーションのための原子・分子間相互作用モデル2011

    • Author(s)
      河村雄行
    • Organizer
      日本コンピュータ化学会2011年春季年会10周年記念シンポジウム
    • Place of Presentation
      東京工業大学大岡山
    • Year and Date
      2011-06-15
    • Related Report
      2011 Final Research Report
  • [Presentation] 分子シミュレーションのための原子・分子間相互作用モデル2011

    • Author(s)
      河村雄行
    • Organizer
      日本コンピュータ化学会2011年春季年会10周年記念シンポジウム
    • Place of Presentation
      東京工業大学大岡山(招待講演)
    • Year and Date
      2011-06-15
    • Related Report
      2011 Annual Research Report
  • [Presentation] ほう酸塩溶融体とガラスの原子間相互作用モデル2010

    • Author(s)
      河村雄行、澤口直哉、白木康一
    • Organizer
      分子シミュレーション討論会
    • Place of Presentation
      福井県民ホール
    • Year and Date
      2010-11-25
    • Related Report
      2011 Final Research Report 2010 Annual Research Report
  • [Presentation] カオリナイト表面間の水-分子動力学計算2010

    • Author(s)
      河村雄行
    • Organizer
      粘土科学討論会
    • Place of Presentation
      名古屋大学
    • Year and Date
      2010-09-07
    • Related Report
      2011 Final Research Report 2010 Annual Research Report
  • [Presentation] MOLECULAR DYNAMICS SIMULATIONS OF CLAY MINERAL-WATER/AQUAOUS SOLUTION SYSTEMS USING ATOM-ATOM POTENTIAL MODELS2010

    • Author(s)
      K. Kawamura
    • Organizer
      2010 The Trilateral Meetting on Clays
    • Place of Presentation
      Sevilla, Spain
    • Year and Date
      2010-06-10
    • Related Report
      2011 Final Research Report 2010 Annual Research Report
  • [Presentation] 鉱物粒界水溶液の分子シミュレーション2010

    • Author(s)
      河村雄行、佐久間博
    • Organizer
      日本コンピュータ化学会
    • Place of Presentation
      東京工業大学
    • Year and Date
      2010-05-20
    • Related Report
      2011 Final Research Report 2010 Annual Research Report
  • [Presentation] Molecular dynamics simulations of water, solution, and clay mineral-water systems Fall Meeting2009

    • Author(s)
      K. Kawamura
    • Organizer
      American Geophysical Union
    • Place of Presentation
      San Fransisco
    • Year and Date
      2009-12-15
    • Related Report
      2011 Final Research Report
  • [Presentation] Molecular dynamics simulations of water, solution, and clay mineralwater systems2009

    • Author(s)
      Kawamura
    • Organizer
      Fall Meeting, American Geophysical Union.
    • Place of Presentation
      San Frabsico
    • Year and Date
      2009-12-15
    • Related Report
      2009 Annual Research Report

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Published: 2009-04-01   Modified: 2016-04-21  

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