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

Table 2

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

Water molecules	𝑎 (Å)	𝑏 (Å)	𝑐 (Å)	𝑉 (Å^3)
1	38.456	38.456	38.456	56871.1915
100	39.112	39.112	39.112	59831.5251
200	39.753	39.753	39.753	62821.706
400	40.977	40.977	40.977	68805.0761
800	43.227	43.227	43.227	80772.8279
1600	47.132	47.132	47.132	104700.223
3200	53.434	53.434	53.434	152564.348
6400	62.852	62.852	62.852	248288.901