Investigation of the swelling and dissolution mechanism of cellulose with differect crystal structures using molecular dynamics simulation
| Project/Area Number |
26450226
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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, 教授 (40223458)
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| Co-Investigator(Renkei-kenkyūsha) |
SAKA Shiro 京都大学, エネルギー科学研究科, 教授 (50205697)
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| Research Collaborator |
Brady John コーネル大学, 食品学科, 教授
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| Project Period (FY) |
2014-04-01 – 2017-03-31
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| Project Status |
Completed (Fiscal Year 2016)
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| Budget Amount *help |
¥4,810,000 (Direct Cost: ¥3,700,000、Indirect Cost: ¥1,110,000)
Fiscal Year 2016: ¥1,170,000 (Direct Cost: ¥900,000、Indirect Cost: ¥270,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥2,340,000 (Direct Cost: ¥1,800,000、Indirect Cost: ¥540,000)
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| Keywords | 分子動力学シミュレーション / 量子化学計算 / セルロース結晶 / 分子間相互作用 / セルロース / 溶解 / コンピュータシミュレーション |
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| Outline of Final Research Achievements |
Cellulose is a renewable resource that has a potential to be used as an energy source. However, the availability is limited because of the high stability of the cellulose crystal structures. In this study, we performed molecular dynamics simulation with four typical crystal polymorphs of cellulose ( Iβ, II, IIII and IVI ) and obtained the fundamental information for the control of the cellulose swelling and hydrolysis. The order of the stability of the four crystals under high temperature and pressure conditions was different and the dissociation mechanisms of them were analyzed based on the interactions between chains in the crystal.
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Report
(4 results)
Research Products
(32 results)
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[Journal Article] Molecular Dynamics and First-principles Studies of Structural Change in 1,3,5-Triamino-2,4,6-trinitrobenzene (TATB) in Crystalline State under High Pressure: Comparison of Hydrogen Bond Systems of TATB versus 1,3-Diamino-2,4,6-trinitrobenzene (DATB)2016
Author(s)
Yuji Kohno, Kazuki Mori, Reiko Hiyoshi, Osamu Takahashi, Kazuyoshi Ueda
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Journal Title
Chem. Phys
Volume: 472
Pages: 163-172
DOI
Related Report
Peer Reviewed / Int'l Joint Research
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[Journal Article] Structure and orientation of antibiotic peptide alamethicin in phospholipid bilayers as revealed by chemical shift oscillation analysis of solid state nuclear magnetic resonance and molecular dynamics simulationfion2015
Author(s)
Takashi Nagao, Daisuke Mishima, Namsrai Javlhalantugs, Jun Wang, Daisuke Ishioka, Kiyonori Yokota, Kazushi, Norisada, Izuru Kawamua, Kazuyoshi, Ueda, Akira Naito
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Journal Title
Biochim. Biophys. Acta
Volume: 1848
Issue: 11
Pages: 2789-2798
DOI
Related Report
Peer Reviewed / Int'l Joint Research / Acknowledgement Compliant
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