Theoretical investigations on the structure and physical properties of cellulose

The structure of cellulose is investigated using a recently derived force field. Published experimental data is taken only as a starting point for purely theoretical investigations. The reliability of the method is validated by calculating physical properties of the obtained geometries. In the course of the investigations, the geometries of cellulose Iα, cellulose Iβ and cellulose II are derived. For these geometries the Young's‐modulus is calculated. The structure of cellulose in aqueous solution is investigated, using cellohexaose (a hexamer of β‐ D ‐glucose) as a fragment of a cellulose chain. Here, the diffusion coefficient is calculated.