2014 Fiscal Year Final Research Report
Challenge to porous polymeric membrane synthesis by micro simulation
| Project/Area Number |
24654137
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Biophysics/Chemical physics
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| Research Institution | Nagoya University |
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Principal Investigator |
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| Project Period (FY) |
2012-04-01 – 2015-03-31
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| Keywords | 高分子・液晶 / 化学反応シミュレーション / 混合MC/MD反応法 / 最短結合法 / 高分子架橋度 / 界面重合 / QM/MM法 / 分子シミュレーション |
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| Outline of Final Research Achievements |
To realize atomistic molecular simulation for organic polymeric membranes, a modelling method of polymerization was developed based on the hybrid MC/MD reaction method. The minimum bond convention method was implemented in the method to form a chemical bond between the fundamental and image cells, making it possible to effectively synthesize long chain macromolecules. The method was applied to a copolymerization process of FT30 film synthesized from two kinds of monomer MPD and TMC and the reaction mechanism of interfacial polycondensation was studied on the initial monomer ratio and the atomic constitution ratio. The calculated values of the macromolecular degree of crosslinking and the constitution ratio of carbon, oxygen and nitrogen in the prepared membranes of four MPD/TMC ratios, were compared with the experimental values. The results of the MPD/TMC ratios 1:4 and 1:1 show good agreement with the corresponding experimental results obtained by XPS and RBS, respectively.
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| Free Research Field |
物理化学
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