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

Table 5

Dimensions of nanocrystalline cellulose crystal Iα before and after interacting with water molecules.

	Cell parameters
	𝑎 (Å)	𝑏 (Å)	𝑐 (Å)
Initial structure	94.038	59.620	72.800
No water molecules	91.031	54.677	84.935
1 water molecule	90.444	54.787	85.189
~200 water molecules	92.165	56.496	85.548