Research Article
Interaction Effects between Cellulose and Water in Nanocrystalline and Amorphous Regions: A Novel Approach Using Molecular Modeling
Table 1
Cubic cell composition of 100 cellulose chains fixed (one cellobiose unit) and a varying number of water molecules.
| Molecules | Loading | Weight% |
| Cellobiose | 100 | 99.9 | Water | 1 | 0.1 | Cellobiose | 100 | 95 | Water | 100 | 5 | Cellobiose | 100 | 90.5 | Water | 200 | 9.5 | Cellobiose | 100 | 82.6 | Water | 400 | 17.4 | Cellobiose | 100 | 70.4 | Water | 800 | 29.6 | Cellobiose | 100 | 54.3 | Water | 1600 | 45.7 | Cellobiose | 100 | 37.3 | Water | 3200 | 62.7 | Cellobiose | 100 | 22.9 | Water | 6400 | 77.1 |
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