Simulation Studies of Interaction of Water Molecules with Crystalline Faces of Cotton Cellulose

The interaction of the crystalline microfibrils of cellulose I with water is dictated primarily by the hydrophilic (110) and relatively hydrophobic (100) surfaces. While the (110) surface presents protruding hydroxyl groups, the (100) surface also exposes some C-H groups to surrounding molecules in addition Isochoric molecular dynamics simulations were performed for various droplet sizes to determine the line tensions and surface energies of the (110) and (100) surfaces by evaluating the contact angle of a droplet of water on these surfaces. Partial barrier created by substituting hydroxyl groups by hydrophobic groups, are also analyzed by the using the same procedure.