Molecular modeling for calculation of mechanical properties of EPON862 / SWCNTs composites

Carbon nanotubes have various unique properties beneficial for use in various electronic devices such as quantum wires, optical switchers, nano-transistors etc. Theoretical and experimental attempts were made in past decade to predict material properties of CNTs. Atomistic models of EPON 862 polymers were built in order to assess the effect of structure at the nanometer scale on the resulting bulk properties such as elastic modulus and thermal conductivity. The present paper studies the effect of the diameter of single walled carbon nanotubes (SWCNTs) on mechanical properties of SWCNTs reinforced EPON 862 resin composites. Bulk atomistic models of EPON 862 resinSWCNTs with different compositions were built and were subject of an extensive multistage equilibration procedure. Molecular dynamics simulations were used to estimate young's modulus of EPON 862 resin and EPON 862 resin/SWCNTs composites. The Young's moduli generally increased with increasing of SWCNTs content and values range from 2.56 GPa in the case of pure EPON 862 resins to 3.94 GPa for EPON 862 resin/SWCNTs (8,8) composite system. Overall, the agreement between predicted values of the material properties and experimental data in the literature is satisfactory.