Abstract
The folded chain structures in cellulose molecule were investigated through molecular dynamics simulation technique. The chain molecules based on the flexible ring structure model of glucose residues were applied for the simulation. The conformational transitions of the ring structures were not detected during the simulation near room temperature. The optimized structures of cellulose chains did not have 2-fold screw axis symmetries that were usually observed in the cellulose chains in the crystallites, so that fairly large stress energies were to be retained in the cellulose crystallites. The comparatively loose folded chain structures were also confirmed to be possible in the cellulose molecules in a cellulose II crystallites that were formed after chain molecules were created.
