NANOSCALE INVESTIGATION OF FRACTURE IN EPOXYIDWNT NAN0C0MPOSITES USING MIOLECULAIR DYNAMICS SIMTULATION

The nanoscale fracture behavior of epoxy based nanocomposites reinforced with Double-walled carbon nanotube (DWNT) was investigated using the molecular dynamics (MD) simulations. In order to prepare the model the exact atomic structure of epoxy used in experimental test was used. Moreover, the method used for constructing the crosslink network is very similar to what happens in reality. To verify the prepared model, a pullout simulation was carried out and the results were compared with those of previous studies. In addition, the fracture energy obtained from the simulations for pure epoxy was compared with that of experimental results and good agreement was obtained. To evaluate the effect of nanocomposite structure at nanometer scale, DWNT was modeled in three different angles relative to the loading direction, including 0, 45 and 90 . It was found that when DWNT is parallel with the loading direction (i.e. 90 ) it has the least impact on the fracture energy. The maximum fracture energy was obtained when MWNT was at 45 relative to loading direction.

Keywords:

Molecular Dynamics , DWNT , Nancomposite , Fracture