Multiscale modeling of the effect of carbon nanotube orientation on the shear deformation properties of reinforced polymer-based composites

A combination of molecular dynamics (MD), continuum elasticity and FEM is used to predict the effect of CNT orientation on the shear modulus of SWCNT-polymer nanocomposites. We first develop a transverse-isotropic elastic model of SWCNTs based on the continuum elasticity and MD to compute the transverse-isotropic elastic constants of SWCNTs. These constants are then used in an FEM-based simulation to investigate the effect of SWCNT alignment on the shear modulus of nanocomposites. Furthermore, shear stress distributions along the nanotube axis and over its cross-sectional area are investigated to study the effect of CNT orientation on the shear load transfer.

► A transverse-isotropic elastic model of SWCNTs is presented.
► A hierarchical MD/FEM multiscale model of SWCNT-polymer composites is developed.
► Behavior of these nanocomposites under shear deformation is studied.
► A symmetric shear stress distribution occurs only in SWCNTs with 45° orientation.
► The total shear load sustained is greatest in the case of 45° orientation.