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