Molecular motion of an isolated single chain cellulose molecule

Abstract

The conformational feature of a cellulose single chain molecule (whose DP value was 130) was examined using molecular simulation technique. The final morphological features of the isolated cellulose single chain molecule after full molecular dynamics simulation were found to be in the coiled cluster. Considering with the results in the previous reports for shorter chain molecules, the morphological features of the isolated cellulose chain molecules were classified into three stages by their size of the degree of polymerization (that is, extended chain, folded chain and coiled chain). These results showed that the characteristics of cellulose molecules are largely dependent on their DP values.