Research Article
Self-Assembly and Intermolecular Forces When Cellulose and Water Interact Using Molecular Modeling
Table 1
Heat of formation and electronic properties of cellulose-water interactions.
| | Four water molecules | Cellobiose | Cellobiose + 4 water molecules |
| Heat of formation (kcal·mol−1) | −260.88 | −491.31 | −753.73 | Electron energy (eV) | −3903.2 | −35114.2 | −50193.8 | Core-core repulsion (eV) | 2507.9 | 30066.9 | 43751.1 | Total energy (eV) | −1395.3 | −5047.3 | −6442.6 | Ionization potential (eV) | 12.2 | 10.8 | 10.3 | Molecular weight (D) | 72.061 | 326.30 | 398.361 |
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