2002 Fiscal Year Final Research Report Summary
Molecular Simulation Analysis of a Novel Polyfluorinated Surfactant into Clay Layers
| Project/Area Number |
13650887
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
工業物理化学
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| Research Institution | Tokyo Metropolitan University |
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Principal Investigator |
TACHIBANA Hiroshi Tokyo Metropolitan University, Engineering, Assistant Prof. (00163478)
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| Co-Investigator(Kenkyū-buntansha) |
INOUE Haruo Tokyo Metropolitan University, Engineering, Professor (90087304)
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| Project Period (FY) |
2001 – 2002
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| Keywords | Polyfluorinated Surfactant / Anionic Clay Minerals / Layered Material / Reaction Field / Molecular Orbital Method / Charge density profile / Intercalation / Quantum Chemistry Calculation |
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| Research Abstract |
We are studying about layered clay materials and polyfluorinated surfactants and constructing the noble reaction field. It is able to control the conditions of conformation, electrostatic field, hydrophobic and hydrophilic interactions by the assembled surfactants. The clay is transparent against the visible light, so that that field is suitable for the reaction field which is possible to transfer the energy selectively. We are aiming at configuration of the artificial photosynthesis system by the porphyrin derivative. In this research, we decoded the structure and direction of the surfactants in the clay layer by the molecular orbital calculation and experimental measurement. The diamond electrode has the specific characteristic for the measurement of the property of the photo-physical chemistry. We measured the oxidation reduction potential of the porphyrin derivatives active species by the diamond electrode. We calculated the diamond electrode (hydrogen terminated surface and oxygen terminated surface) and the molecules by the molecular orbital calculation and discussed about the interactions of the diamond-molecules. The surface charge density profile of the anionic clay is different from the type, the composition of the clay and the position of the generated negative charges. There was the discussions of macroscopic charge density, but never discuss the charge density felt by the adsorbed molecule from the microscopic point of view. We first made the intelligible visualization of the clay surface charge and discussed about the clays and the adsorbed molecules.
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