Hydrogen Bond and Crystal Deformation of Cellulose in Sub/Super-critical Water
| Autor: | Sawa Fumio, Noriyuki Shirakawa, Yosuke Hirata, Takahiro Ito |
|---|---|
| Rok vydání: | 2002 |
| Předmět: |
education.field_of_study
Physics and Astronomy (miscellaneous) Hydrogen bond Population General Engineering General Physics and Astronomy Crystal structure Supercritical fluid Crystal chemistry.chemical_compound Molecular dynamics chemistry Chemical physics Polymer chemistry Molecule Physics::Chemical Physics Cellulose education |
| Zdroj: | Japanese Journal of Applied Physics. 41:5809-5814 |
| ISSN: | 1347-4065 0021-4922 |
| DOI: | 10.1143/jjap.41.5809 |
| Popis: | The characteristics of a hydrogen bond and the stability of Iβ-phase crystalline cellulose in sub/super-critical water (up to 750 K) were investigated by molecular dynamics (MD) simulations with the GROMOS87 force field and the flexible SPC model. The population of hydrogen bonds between cellulose chains decreases as the temperature or the water density increases. The increase of the temperature also decreases the lifetime of the hydrogen bond between cellulose and water and between celluloses, where the lifetimes are shorter than that between water molecules. The fluctuation of the crystalline structure was observed and it degraded with chains leaving due to the breaking of hydrogen bonds. A model estimating the break-period of a chain link by hydrogen bonds is proposed. The break-period estimated by this model based on probability and lifetime of hydrogen bonds between chains agrees to with that obtained by molecular dynamical calculation. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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