Investigation of mechanical properties of epoxy-containing Detda and Degba and graphene oxide nanosheet using molecular dynamics simulation

Abstract

In this study, the mechanical properties of epoxy, including Detda and Dgeba structures and graphene oxide nanosheets, are investigated by the molecular dynamics (MD) method. The mechanical behavior of the simulated structure is investigated in the presence of 7 different lengths (5, 7.5. 10, 12, 14, 20, and 25 Å) and 5 different atomic ratios (1, 2, 3, 5, and 10%) of graphene oxide nanosheets. To investigate the mechanical behavior of this structure, maximum stress applied to the structures, the final strength, and Young's modulus quantities are investigated. The total energy and kinetic energy are examined to study the equilibrium in the simulated sample. The results show that increasing the nanosheets length increases the maximum stress, ultimate strength, and Young's modulus in atomic samples. Numerically, by increasing the nanosheets length to 20 Å, the maximum stress, ultimate strength, and Young's modulus in atomic samples are increased to 0.49, 0.43, and 4.16 GPa, respectively. These quantities also increase with increasing graphene oxide nanosheets ratio. Numerically, by increasing the nanosheets ratio to 5%, the maximum stress, ultimate strength, and Young's modulus in atomic samples increased to 0.59, 0.57, and 5.72 GPa, respectively. By further increasing the atomic ratio to 10%, the values of these quantities decrease. This is due to increased atomic metamorphosis in the structure, and as a result, the mechanical strength of the sample decreases. Due to the increasing use of epoxy nanocomposites in various parts of industry and technology, it is expected that the results of this study will be effective in improving the mechanical behavior of atomic structures.