A Molecular Dynamics Study of Mechanical Properties of Carbon Nanotube Polymer Composites and Graphene Nanoplatelet Polymer Composites
Abstract
Carbon nanotubes have been the main focus in science and engineering fields lately
for their extraordinary properties. But carbon nanotube fabrication process is very
expensive, particularly for reinforcements and structural composite applications. Instead of
working towards developing lower cost nanotubes, an alternate solution to resolve the
problem is to formulate a cost effective reinforcement referred to as graphene
nanoplatelets. These nanoplatelets have excellent mechanical as well as electronic
properties opening up for several applications in various fields. Their structure with carboncarbon bonds make them stronger and stiffer. Single nanotubes can be used as
reinforcements in one direction, while the graphite nanoplatelets are effective in two
directions yielding a higher degree of stiffness and strength in a matrix In this thesis, a molecular dynamic computer simulation technique was used to
explore the atomic scale and dynamics of graphene nanoplatelets and carbon nanotubes
embedded in polyethylene matrix. The mechanical properties of the carbon nanotubes and
nanoplatelets polymer composite models were studied individually along with a
comparison between composite models. The overall system was modeled using material
studio software with the implementation of periodic boundary conditions to determine the
properties. The stress strain curves revealed that the length and the volume fraction of the
nanotube/nanoplatelets had a significant effect on the mechanical properties of the
composite. The stiffness of the composite with long reinforcement length increased relative to the polymer in the longitudinal direction and shows an anisotropic behavior. Significant
enhancement was observed in the Young's modulus with the increase in the volume
fraction of the nanotubes/nanoplatelets because of the well known effect of the increase in
the load transfer between the polymer and the reinforcements. Also increasing the volume
fraction of the short nanotubes/nanoplatelets provided very little improvement in stiffness
compared to the longer length nanotubes/nanoplatelets. Results also showed that the
graphene nanoplatelet reinforced composite properties were very comparable to the
nanotubes reinforced composites even under weak vander Waal interactions.