Calculation of crystallite modulus of native cellulose

Summary A crystallite modulus of native cellulose along the chain axis has been calculated based on the X-ray analysed molecular conformation and the force constants used in the vibrational analysis. The calculated values are 172.9 GPa and 70.8 GPa for the cases with and without the intramolecular hydrogen bondings taken into account, respectively. The intramolecular hydrogen bondings have been found to play an important role on the determination of crystallite modulus and the chain deformation mechanism, based on the calculation of the strain energy distribution to the internal coordinates such as bond lengths, bond angles, and so on.