Computational investigation of mechanical properties of functionalized boron nitride nanotubes

Molecular Dynamics (MD) simulation was used to predict the mechanical properties of functionalized Boron Nitride Nanotubes (BNNTs). Three different functional groups were selected (amine, silane and mPEG) and were incorporated into a system composed of epoxy 862-DETDA and BNNT. Three different loading of 1, 3 and 6 functional groups were added to the system. An annealing process is proposed to improve the accuracy of the predicted properties in which the stresses in the structures are eliminated. The results indicate that silane provide lowest mechanical performance compared to the other two functional group while a wrapping mechanism by mPEG results in higher bulk modulus and small molecule size of amine leads to better shear properties. It is also observed that performance of the silane treated nanocomposite has no significant correlation with number of functional group introduced into the system. On the other hand, the amine treated nanocomposites show the highest performance can be achieved when 3 groups are added to the system.