  In this work, a coarse-grained (CG) model of carbon nanotube (CNT) reinforced
polymer matrix composites is developed. A distinguishing feature of the CG
model is the ability to capture interactions between polymer chains and
nanotubes. The CG potentials for nanotubes and polymer chains are calibrated
using the strain energy conservation between CG models and full atomistic
systems. The applicability and efficiency of the CG model in predicting the
elastic properties of CNT/polymer composites are evaluated through verification
processes with molecular simulations. The simulation results reveal that the CG
model is able to estimate the mechanical properties of the nanocomposites with
high accuracy and low computational cost. The effect of the volume fraction of
CNT reinforcements on the Young's modulus of the nanocomposites is
investigated. The application of the method in the modeling of large unit cells
with randomly distributed CNT reinforcements is examined. The established CG
model will enable the simulation of reinforced polymer matrix composites across
a wide range of length scales from nano to mesoscale.
