Interaction between organic molecules and clay mineral surfaces

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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.