Buckling induced delamination of graphene composites through hybrid molecular modeling

The efficiency of graphene-based composites relies on mechanical stability and cooperativity, whereby separation of layers (i.e., delamination) can severely hinder performance. Here we study buckling induced delamination of mono-and bilayer graphene-based composites, utilizing a hybrid full atomistic and coarse-grained molecular dynamics approach. The coarse-grain model allows exploration of an idealized model material to facilitate parametric variation beyond any particular molecular structure. Through theoretical and simulation analyses, we show a critical delamination condition, where Delta D proportional to kL(4), where Delta D is the change in bending stiffness (eV), k the stiffness of adhesion (eV/angstrom(4)), and L the length of the adhered section (angstrom). (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4788734]