Interaction Effects between Cellulose and Water in Nanocrystalline and Amorphous Regions: A Novel Approach Using Molecular Modeling

Table 4

Volume of cubic amorphous cell composed of 100 cellulose chains fixed (5 cellobiose units) and a varying number of water molecules.

Water molecules	𝑎 (Å)	𝑏 (Å)	𝑐 (Å)	𝑉 (Å^3)
1	64.813	64.813	64.813	272261.587
100	65.047	65.047	65.047	275221.156
200	65.282	65.282	65.282	278214.880
400	65.747	65.747	65.747	284202.454
800	66.657	66.657	66.657	296167.426
1600	68.406	68.406	68.406	320097.725
3200	71.658	71.658	71.658	367954.440
6400	77.400	77.400	77.400	463684.824