Molecular deformation mechanisms in cellulose allomorphs and the role of hydrogen bonds.

摘要: Differences in tensile properties between cellulose crystal allomorphs cannot be rationalized by simply counting hydrogen bonds. From molecular dynamics computer simulations the cooperative nature of energy contributions to axial modulus becomes apparent. Using a decomposition inter and intramolecular forces as function strain, three show dramatic differences terms how elastic are distributed covalent bonds, angles, dihedrals, electrostatic forces, dispersion steric forces.