COMPUTATIONAL INVESTIGATION OF MECHANICAL PROPERTIES OF FUNCTIONALIZED BORON NITRIDE NANOTUBES

摘要

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