ABSTRACT
Modeling and simulation allow methodical variation of material properties beyond the capacity of
experimental methods. The polymers are one of the most commonly used matrices of choice for
composites and have found applications in numerous fields. The stiff and fragile structure of monolithic
polymers leads to the innate cracks to cause fracture and therefore the engineering applications
of monolithic polymers, requiring robust damage tolerance and high fracture toughness,
are not ubiquitous. In addition, when “many-parts” cling together to form polymers, a labyrinth of
molecules results, which does not offer to electrons and phonons a smooth and continuous passageway.
Therefore, the monolithic polymers are bad conductors of heat and electricity. However, it
is well established that when polymers are embedded with suitable entities especially nano-fillers,
such as metallic oxides, clays, carbon nanotubes, and other carbonaceous materials, their performance
is propitiously improved. Among various additives, graphene has recently been employed
as nano-filler to enhance mechanical, thermal, electrical, and functional properties of polymers. In
this review, advances in the modeling and simulation of grapheme based polymer nanocomposites
will be discussed in terms of graphene structure, topographical features, interfacial interactions,
dispersion state, aspect ratio, weight fraction, and trade-off between variables and overall performance.