A continuum-based structural modeling approach for cellulose nanocrystals (CNCs)

摘要

Highlights•We develop a continuum-based structural model for cellulose nano crystals (CNCs).•We evaluate the role of non-bonded interaction in the overall elastic behavior.•Homogeneous representation of CNCs fail to capture the elastic behavior of CNCs.•However, the proposed model is shown to accurately predict the elastic properties.AbstractWe present a continuum-based structural model to study the mechanical behavior of cellulose nanocrystals (CNCs), and analyze the effect of bonded and non-bonded interactions on the mechanical properties under various loading conditions. In particular, this model assumes the uncoupling between the bonded and non-bonded interactions and their behavior is obtained from atomistic simulations. Our results indicates that the major contribution to the tensile and bending stiffness is mainly due to the cellulose chain stiffness, and the shear behavior is mainly governed by Van der Waals (VdW) forces. In addition, we report a negligible torsional stiffness, which may explain the CNC tendency to easily twist under very small or nonexistent torques. In addition, the sensitivity of geometrical imperfection on the mechanical properties using an analytical model of the CNC structure was investigated. Our results indicate that the presence of imperfections have a small influence on the majority of the elastic properties. Finally, it is shown that a simple homogeneous and orthotropic representation of a CNC under bending underestimates the contribution of non-bonded interaction leading up to 60% error in the calculation of the bending stiffness of CNCs. On the other hand, the proposed model can lead to more accurate predictions of the elastic behavior of CNCs. This is the first step toward the development of a more efficient model that can be used to model the inelastic behavior of single and multiple CNCs.Graphical abstractDisplay Omitted