2004 Fiscal Year Final Research Report Summary
Molecular Design and Function-Prediction of Smart Membrane by simulation
| Project/Area Number |
13133203
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| Research Category |
Grant-in-Aid for Scientific Research on Priority Areas
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| Allocation Type | Single-year Grants |
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| Review Section |
Science and Engineering
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| Research Institution | Hyogo University of Teacher Education |
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Principal Investigator |
FUKUDA Mitsuhiro Textile Materials Science Laboratory, Professor, 学校教育学部, 教授 (40183587)
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| Co-Investigator(Kenkyū-buntansha) |
TAMAI Yoshinori Fukui University, Faculty of Technology, Associate Professor, 工学部, 助教授 (50324140)
OKAMOTO Shigeru Nagoya Institute of Technology, Graduate School of Engineering, Associate Professor, 大学院・工学研究科, 助教授 (50262944)
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| Project Period (FY) |
2001 – 2004
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| Keywords | Smart membrane / Molecular cavity / Simulation / Molecular design / Cyclo-polyimide / Molecular dynamics / Syndiotactic polystyrene / Molecular capillary |
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| Research Abstract |
The summary of results is as follows.
1. The molecular design and function's prediction of the novel smart membranes composed of cyclic rigid molecules: On the basis of an assumption that the intramolecular cavity of cyclic molecule made up of rigid molecular chain is stable, the novel molecules were designed by computer simulation. The results of simulation predicted that the cyclic molecules of fluoro-imides are possible to form the stable molecular cavity. Aggregated structures of these cyclo-polyimides were also simulated and the results were compared with the experimental results obtained by Group A. It was concluded that the side chain structures of cyclo-polyimides are important for their functions such as molecular separation, and the cylindrical molecular cavity can be constructed by stacking the cyclic polyimides.
2. The predictions of interaction between the molecular cavities of syndiotactic polystyrene (s-PS) crystals and organic compounds: Molecular modeling of four crystal forms of s-PS were performed by computer simulation, and the thermal equilibrium structures were determined as comparable to the experimental data. The size, shape, and connectivity of the molecular cavities of s-PS crystals were discussed in detail, as a result, it's cleared that de-type crystal makes a closed cavity and a-type crystal makes a capillary-shaped cavity. The mobility and diffusivity of organic molecules in the molecular cavities of s-PS crystals were also calculated, the following conclusions were obtained for the first time by computer simulation. One is the direction of diffusion was completely restricted by alignment of s-PS chains, another is the exchange process between benzene and chloroform molecules in the cavity could be reproduced.
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Research Products
(52 results)
