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