| Project/Area Number |
15K21107
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| Research Category |
Grant-in-Aid for Young Scientists (B)
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| Allocation Type | Multi-year Fund |
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| Research Field |
Nanomaterials engineering
Organic and hybrid materials
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| Research Institution | Kyoto University |
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Principal Investigator |
Yoshimoto Kenji 京都大学, 日本－エジプト連携教育研究ユニット, 特定准教授 (00645278)
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| Research Collaborator |
OHSHIMA Masahiro 京都大学, 大学院工学研究科化学工学専攻, 教授 (60185254)
HORI Yoshihiro 京都大学, 大学院工学研究科化学工学専攻, 大学院生
Hayakawa TERUAKI 東京工業大学, 理工学研究科・有機高分子物質専攻, 准教授 (60357803)
Rutledge Gregory C. Department of Chemical Engineering, Massachusetts Institute of Technology, Professor
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| Project Period (FY) |
2015-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2016: ¥1,560,000 (Direct Cost: ¥1,200,000、Indirect Cost: ¥360,000)
Fiscal Year 2015: ¥2,470,000 (Direct Cost: ¥1,900,000、Indirect Cost: ¥570,000)
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| Keywords | POSS / ナノ加工成形プロセス / 有機無機ハイブリッド材料 / 自己組織化 / シミュレーション / 無機有機ハイブリッド分子 |
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| Outline of Final Research Achievements |
We performed molecular dynamics simulations to investigate the self-assembly mechanism of POSS-oligomer bilayer. At a first step, we selected a hybrid force field that could provide a reasonable estimate of the melting temperature (Tm) of the POSS molecules in the bulk. Note that in some previous studies, the Tm of POSS crystal was largely overestimated due to a high heating/cooling rate. Here we used the so-called interfacial method and successfully obtained the Tm much closer to the experimental value. Then, using the hybrid force field, we generated ideal POSS-oligomer bilayers that consisted of alternating POSS and oligomer layers, and characterized their thermal properties. It was found that the Tm of the POSS-oligomer bilayers monotonically decreased with the increase of the oligomer’s chain length, and that an asymmetric structure of the POSS-oligomer molecule played an important role on the thermal stability and self-assembly of the POSS-oligomer bilayers.
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