Multiscale model to study the effect of interfaces in carbon nanotube-based composites

In order to fully harness the outstanding mechanical properties of carbon nanotubes (CNT) as fiber reinforcements, it is essential to understand the nature of load transfer in the fiber matrix interfacial region of CNT-based composites. With controlled experimentation on nanoscale interfaces far off, molecular dynamics (MD) is evolving as the primary method to model these systems and processes. While MD is capable of simulating atomistic behavior in a deterministic manner the extremely small length and time scales modeled by MD necessitate multiscale approaches. To study the atomic scale interface effects on composite behavior we herein develop a hierarchical multiscale methodology linking molecular dynamics and the finite element method through atomically informed cohesive zone model parameters to represent interfaces. Motivated by the successful application of pullout tests in conventional composites, we simulate fiber pullout tests of carbon nanotubes in a given matrix using MD. The results of the pullout simulations are then used to evaluate cohesive zone model parameters. These cohesive zone models (CZM) are then used in a finite element setting to study the macroscopic mechanical response of the composites. Thus, the method suggested explicitly accounts for the behavior of nanoscale interfaces existing between the matrix and CNT The developed methodology is used to study the effect of interface strength on stiffness of the CNT-based composite.