Investigation of mechanical and thermal characteristics of epoxy/graphene oxide nanocomposites by molecular dynamics simulation

Abstract

This study examined the thermal stability (TS) and mechanical properties (MP) of the simulated Diethyl-toluene-diamine (DETDA) and Diglycidyl ether bisphenol A (DGEBA) matrices/graphene oxide nanosheet (GON) samples. This study was performed by molecular dynamics simulation (MDS). Physical values such as stress–strain curve, order parameter, and atomic length extension are examined at different ratios of GON and initial pressures (IP). Increasing the atomic ratio of GON increases the slope of the stress–strain curve. Thus, Young's modulus (YM) increases in atomic structures. Increasing the GON atomic ratio up to 5 % optimizes interatomic interactions and increases the order parameter. Also, by increasing the atomic ratio of GON from 1 to 5 %, the atomic length extension decreases from 11 to 8 Å. Also, the effect of the IP on the TS and MP of the sample was examined. As the IP increments, the slope of the stress–strain curve increases from 2.91 to 3.55 GPa. These studies show that the order parameter has a downward trend in increasing the IP from 1 to 5 bar and decreases from 0.48 to 0.4 as the IP increases. Also, the effects of IP on the length change of the simulated sample have a decreasing trend after 10 ns. The atomic length decreases from 11 Å to 10 Å by increasing the IP from 1 bar to 5 bar.