Estimation of the elastic modulus of cellulose crystal by molecular mechanics simulation

The elastic modulus of natural cellulose crystal was estimated by the molecular simulation technique. Values between 124 and 155 GPa were derived for the reasonable cellulose I-beta crystal model that were nearly equal to the observed value of 138 GPa. While the second-generation force fields were found to be superior to the first-generation ones for the optimization of cellulose structure, neither of these was good enough to achieve the structural optimization. They were, however, adequate for estimating the mechanical properties of cellulose, especially the second-generation force fields. The lateral (that is, intermolecular) interactions between cellulose chains were found to play an important role in the expression of the mechanical properties of cellulose crystal.