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2004 Fiscal Year Final Research Report Summary

Equilibrium and Reaction of Mineral-water interaction in upper crust

Research Project

Project/Area Number 14204051
Research Category

Grant-in-Aid for Scientific Research (A)

Allocation TypeSingle-year Grants
Section一般
Research Field Petrology/Mineralogy/Science of ore deposit
Research InstitutionTOKYO INSTITUTE OF TECHNOLOGY

Principal Investigator

KAWAMURA Katsuyuki  TOKYO INSTITUTE OF TECHNOLOGY, Faculty of Science and Engineering, Professor, 大学院・理工学研究科, 教授 (00126038)

Project Period (FY) 2002 – 2004
KeywordsIn-situ X-ray diffraction / High temperature and pressure / Molecular simulation / Clay mineral / Smectite / Swelling property / Zeolite / Molecular dynamics method
Research Abstract

A sample chamber for environment controlled in-situ observation was designed and made for x-ray diffraction experiments under 200℃, and under-saturated condition (up to 1.55 MPa at 200℃) to investigate mineral-vapor equilibrium and reactions. An apparatus for higher temperature and pressure was designed to investigate under-and over-saturated conditions.
Experiments : Cation exchanged smectite, Kunipia F by alkali metal ion, Li+-Cs+, alkali earth metal ion, Mg2+-Ba2+ and La3+were used to investigate swelling property in terms of cations up to 150℃. The swelling behavior of smectite with various cations for temperature rage up to 150℃
Molecular simulations : We made a program to produce initial structures having surfaces with fluid phase. Molecular dynamics simulation programs, MXORTO/MXDTRICL, were updated for the very large systems. Using these programs on MPI parallel PC systems, MD simulations with more than 50,000 atoms systems became possible. We performed calculations to derive excess mixing enthalpy and diffusion constant of H20 and exchangeable cations in interlayer region of clay minerals. Using these programs, we performed some multi-phase complex systems, such as smectite with edge-water/aqueous solution (NaCl,CaCl2 etc.). serpentine group minerals-water/solution systems. MD calculations of zeolite surface-ammonium gas system revealed the dynamic process of ammonium molecules at and near channel windows in zeolite structures.
Analysis : Combining the data by experiments and molecular simulation results, we analyzed the relation between structural change and adsorption behavior with equilibrium and non-equilibrium processes under various physico-chemical conditions.

  • Research Products

    (13 results)

All 2004 2003 Other

All Journal Article (12 results) Book (1 results)

  • [Journal Article] Secondary and tertial consolidation of bentonite clay : consolidation test, molecular dynamics simulation and multiscale homogenization analysis.2004

    • Author(s)
      ICHIKAWA Yasuaki 他
    • Journal Title

      Mechanics of Materials 36

      Pages: 487-513

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Microstructure and micro/macro-diffusion behavior of tritium in bentonite2004

    • Author(s)
      ICHIKAWA Yasuaki 他
    • Journal Title

      Applied Clay Science 26

      Pages: 75-90

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Post-Perovskite Phase Transition in MgSiO32004

    • Author(s)
      MURAKAMI MotohikoI 他
    • Journal Title

      SCIENCE 304

      Pages: 855-858

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Molecular dynamics simulation for evaluating melting point of wurtzite-type GaN crystal2004

    • Author(s)
      HARAFUJI Kenji 他
    • Journal Title

      Journal of Applied Physics 96

      Pages: 2501-2512

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Diffusion of nitrogen gas in ice Ih2004

    • Author(s)
      IKEDA Tomoko 他
    • Journal Title

      Chemical Physics Letters 385

      Pages: 467-471

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Stability and equation of state of MgGeO3 post-perovskite phase.2004

    • Author(s)
      HIROSE Kei 他
    • Journal Title

      American Moneralogist 90

      Pages: 262-265

    • Description
      「研究成果報告書概要(和文)」より
  • [Journal Article] Secondary and tertial consolidation of bentonite clay : consolidation test, molecular dynamics simulation and multiscale homogenization analysis2004

    • Author(s)
      ICHIKAWA Yasuaki, et al.
    • Journal Title

      Mechanics of Materials 36

      Pages: 487-513

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Microstructure and micro/macro-diffusion behavior of tritium in bentonite2004

    • Author(s)
      Ichikawa Yasuaki, et al.
    • Journal Title

      Applied Clay Science 206

      Pages: 75-90

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Molecular dynamics simulation for evaluating melting point of wurtzite-type GaN crystal2004

    • Author(s)
      HARAFUJI Kenji, et al.
    • Journal Title

      Journal of Applied Physics 96

      Pages: 2501-2512

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Diffusion of nitrogen gas in ice Ih2004

    • Author(s)
      IKEDA Tomoko, et al.
    • Journal Title

      Chemical Physics Letters 385

      Pages: 467-471

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Stability and equation of state of MgGeO3 post-perovskite phase2004

    • Author(s)
      HIROSE Kei, et al.
    • Journal Title

      American Mineralogist 90

      Pages: 262-265

    • Description
      「研究成果報告書概要(欧文)」より
  • [Journal Article] Post perovskite phase transition in MgSiO3

    • Author(s)
      MURAKAMI Motohiko, et al.
    • Journal Title

      Science 304

      Pages: 855-858

    • Description
      「研究成果報告書概要(欧文)」より
  • [Book] 地震発生と水-地球と水のダイナミクス2003

    • Author(s)
      笠原 順三, 鳥海 光弘, 河村 雄行編著
    • Total Pages
      392
    • Publisher
      東大出版会
    • Description
      「研究成果報告書概要(和文)」より

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Published: 2006-07-11  

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