| Project/Area Number |
17K07873
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Wood science
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| Research Institution | Yokohama National University |
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Principal Investigator |
Ueda Kazuyoshi 横浜国立大学, 大学院工学研究院, 名誉教授 (40223458)
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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 |
¥4,550,000 (Direct Cost: ¥3,500,000、Indirect Cost: ¥1,050,000)
Fiscal Year 2019: ¥1,040,000 (Direct Cost: ¥800,000、Indirect Cost: ¥240,000)
Fiscal Year 2018: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2017: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | セルロース / 分子動力学シミュレーション / 溶解自由エネルギー / 溶媒和自由エネルギー / セルロース誘導体 / 溶解性 |
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| Outline of Final Research Achievements |
Cellulose is one of the most abundant renewable resources and the research for the application of it as a future energy and new materials has been performing for long years. However, there still exist some unsolved problems even in the basic properties of it. One of such problem is the solubility of cellulose in water. In this work,molecular dynamics simulation of oligomer cellulose had been performed and the dissolution free energy of cellulose oligomers in water were evaluated.
The results well reproduced the experimental behavior of the solubility of the cellulose oligomers in water. The reason of the low solubility of cellulose oligomers in water was attributed to the large contribution of the sublimation free energy compared to that of solvation free energy. That is, the dissociation of the cellulose from the amorphous solid state is the key for the dissolution of cellulose in water.
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| Academic Significance and Societal Importance of the Research Achievements |
セルロースは再生、持続可能な資源であるが、実用化に向けては溶媒などに対する溶解性が低い問題点がある。本研究では、セルロースのオリゴマーを用いて自由エネルギー計算による溶解性の定量化方法の確立と、溶解機構の解明を行った。溶解性はセルロース化学の基礎的な問題でありながら、その機構や溶解性の熱力学的評価は未だ解明されていなかった問題であり、溶解自由エネルギーにより溶解性が精度よく評価できたことは、今後のセルロース科学の基盤情報を与えるものとして学術的意義があるのみならず、今後のセルロースの溶解性向上を検討するうえで、有益な指針を示すものと考える。
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