Theoretical study of the interaction between polymer materials
| Project/Area Number |
17H03117
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| Research Category |
Grant-in-Aid for Scientific Research (B)
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| Allocation Type | Single-year Grants |
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| Section | 一般 |
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| Research Field |
Polymer/Textile materials
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| Research Institution | Kyushu University |
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Principal Investigator |
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| Project Period (FY) |
2017-04-01 – 2020-03-31
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| Project Status |
Completed (Fiscal Year 2019)
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| Budget Amount *help |
¥17,290,000 (Direct Cost: ¥13,300,000、Indirect Cost: ¥3,990,000)
Fiscal Year 2019: ¥4,160,000 (Direct Cost: ¥3,200,000、Indirect Cost: ¥960,000)
Fiscal Year 2018: ¥6,240,000 (Direct Cost: ¥4,800,000、Indirect Cost: ¥1,440,000)
Fiscal Year 2017: ¥6,890,000 (Direct Cost: ¥5,300,000、Indirect Cost: ¥1,590,000)
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| Keywords | 接着 / 量子化学 / エポキシ樹脂 / 計算化学 / 界面化学 / 第一原理計算 / 界面科学 / 計算科学 / 水素結合 / 分散力 / 静電相互作用 |
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| Outline of Final Research Achievements |
We have theoretically calculated the molecular structure, binding energy, and adhesion stress of adhesion interface using density functional theory calculations. In addition we have considered some essential points of adhesion by partitioning the interaction energy into electrostatic term and so on. In particular we have studied the water layer that is located in the adhesion interface of epoxy-metal. We have demonstrated using the energy decomposition method at the atomic and molecular level that the adhesion between hydrophobic surfaces and epoxy resin is bad. We have studied glass transition temperatures of various polymers that has close relationship with adhesion using first-principles calculations and materials informatics.
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| Academic Significance and Societal Importance of the Research Achievements |
物と物をくっつける接着技術の研究は、実用面から極めて活発に行われている。しかし、接着現象がどのような界面相互作用により生じるのかについての理論的な議論は行われていない。本研究では被着材と高分子の界面における相互作用を第一原理計算により解析し、界面に働く相互作用エネルギーおよび接着力に関して理論的に研究した。相互作用エネルギーを静電相互作用、ファンデルワールス相互作用、電荷移動相互作用、交換斥力相互作用等の成分に分割することにより、接着現象の本質について分子論的に考察した。このような研究は世界的にも行われておらず、その成果は高分子化学や界面化学などにインパクトを与えると期待される。
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Report
(4 results)
Research Products
(111 results)
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[Journal Article] An Azulene-Based Chiral Helicene and Its Air-Stable Cation Radical2019
Author(s)
M. Narita, T. Teraoka, T. Murafuji, Y. Shiota, K. Yoshizawa, S. Mori, H. Uno, S. Kanegawa, O. Sato, K. Goto, F. Tani
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Journal Title
Bull. Chem. Soc. Jpn.
Volume: 92
Issue: 11
Pages: 1867-1873
DOI
NAID
Related Report
Peer Reviewed / Open Access
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[Journal Article] Disilaruthena- and Ferracyclic Complexes Containing Isocyanide Ligands as Effective Catalysts for Hydrogenation of Unfunctionalized Sterically Hindered Alkenes2018
Author(s)
Sunada, Y.; Ogushi, H.; Yamamoto, T.; Uto, S.; Sawano, M.; Tahara, A.; Tanaka, H.; Shiota, Y.; Yoshizawa, K.; Nagashima, H.
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Journal Title
Journal of the American Chemical Society
Volume: 140
Issue: 11
Pages: 4119-4134
DOI
Related Report
Peer Reviewed
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[Journal Article] σ-CAM Mechanisms for the Hydrogenation of Alkenes by cis- and trans-Disilametallacyclic Carbonyl Complexes (M = Fe, Ru, Os): Experimental and Theoretical Studies2017
Author(s)
K. Miyamoto, A. Tahara, Y. Sunada, H. Tutumi, R. Inoue, H. Tanaka, Y. Shiota, K. Yoshizawa, and H. Nagashima
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Journal Title
Bull. Chem. Soc. Jpn.
Volume: 99
Issue: 5
Pages: 613-626
DOI
NAID
Related Report
Peer Reviewed / Open Access / Acknowledgement Compliant
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[Journal Article] Rhenium-loaded TiO2: A highly versatile and chemoselective catalyst for the hydrogenation of carboxylic acid derivatives and the N-methylation of amines using H2 and CO22017
Author(s)
Takashi Toyao, SMAH Siddiki, Yoshitsugu Morita, Takashi Kamachi, Abeda. S. Touchy, Wataru Onodera, Kenichi Kon, Shinya Furukawa, Hiroko Ariga, Kiyotaka Asakura, Kazunari Yoshizawa, Ken-ichi Shimizu
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Journal Title
Chemistry A European Journal
Volume: 23
Issue: 59
Pages: 14848-14859
DOI
NAID
Related Report
Peer Reviewed / Int'l Joint Research
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