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Cellulose is one of the most versatile substances in the world. Its immensevariety of applications was in recent years complemented by interestingnanotechnological applications. The fabrication of complex cellulose-basedmaterials asks for thorough understanding of the surface structure and itsinteractions with adsorbates. In this study we investigate several surfacemodel systems of nanotechnological interest, which are obtained byreorganization of the cellulose-vacuum or cellulose-water interfaces of slabsof crystalline cellulose. To do this, we constructed supercells fromcrystallographic data, and then optimized the interface structures. From thebulk and surface systems we calculated structural properties such as unit cellparameters, dihedral conformation distributions, density profiles and hydrogenbonding. The results suggest that no overall geometrical restructuring occursat the interface. However, the hydrogen bond network is strongly reconstructed,as is inferred from the dihedral conformations and hydrogen bond occurrences,although only within the first few layers. This holds for low index closepacked structures as well as for high index loosely packed surfaces. Replacingthe vacuum by ambient pressure water molecules we find less rearrangements ofthe cellulose surface, because the water allows formation of hydrogen bondssimilar to those in the bulk phase. The water near the cellulose surface shows,however, strong structural changes. We observe reduced mobility of the watermolecules, which corresponds to a cooling of water by about 30 degrees, in aslab that is about 10 \AA\ thick. Although structuring and adsorption isobserved on all surfaces, no actual penetration of water into the cellulosestructure could be observed. This suggests that pure water is not sufficient toproduce cellulose swelling at mesoscopic timescales.

Molecular simulation of surface reorganization and wetting in crystalline cellulose I and II