Cellulose axial stiffness Molecular mechanisms studied by atomistic computer simulations

摘要

1. Simulations could not show any stiffness dependence on lateral size 2. Simulations show a weak but significant temperature dependence 3. The temperature dependence is due to decreased entropy 4. The contributions from energy terms are nonintuitive and complex 5. Absolute values of Young's modulus of cellulose is sensitive to details.