Interaction between organic molecules and clay mineral surfaces
| Project/Area Number |
17340161
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Petrology/Mineralogy/Science of ore deposit
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| Research Institution | Tokyo Institute of Technology |
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Principal Investigator |
KAWAMURA Katsuyuki Tokyo Institute of Technology, Department of Earth and Planetary Sciences, Professor, 大学院・理工学研究科, 教授 (00126038)
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| Project Period (FY) |
2005 – 2006
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| Project Status |
Completed (Fiscal Year 2006)
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| Budget Amount *help |
¥8,100,000 (Direct Cost: ¥8,100,000)
Fiscal Year 2006: ¥3,400,000 (Direct Cost: ¥3,400,000)
Fiscal Year 2005: ¥4,700,000 (Direct Cost: ¥4,700,000)
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| Keywords | organo-clay / montmorillonite / molecular simulation / molecular dynamics method / intramolecular interaction / dihedral angle potential / x-ray diffraction / infrared absorption spectroscopy / 赤外分光法 / 環境その場 / 無機-有機相互作用 / 分子軌道法 / スメクタイト / エタノール |
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| Research Abstract |
Experimental and theoretical research were performed to understand nano-structure, physico-chemical properties, and dynamical properties between organic molecules and clay mineral surfaces.
Organo-montmorillonite clay was prepared by adsorption of trimethylammonium ion with long alkyl-chain with various compositions. Interlayer distance was measured using x-ray diffraction method, and the molecular configuration was analyzed using band shifts of v(sCH2) and v(asCH2) by means of FT-IR spectra. Increasing adsorption amount, the molecular configuration in interlayer region changes form laying mono-layer, to laying double layer, to laying 3 layer, and then to standing slantingly with large jump of interlayer distance.
To analyze these data more precisely, we developed simulation method for composite systems of organic molecules and inorganic solids. The new functions were attached to MXDORTO/MXDTRICL system which was for inorganic systems built by the head investigator. The dihedral angle potential treatment code and some related functions were attached properly. The potential energy parameters for benzen (C6H6), naphthalene (C10H8), and anthracene (C14H10) were derived. The intramolecular vibrations of these molecules are well reproduced. By adding dihedral potential for alkan-chain, the program system can be applied to wide variety of organic and inorganic composite systems.
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Report
(3 results)
Research Products
(19 results)
