Molecular Dynamics Simulation of Uniaxial Tensile Behavior of Multilayer Graphene Oxide

In order to reveal the influence mechanisms of oxygen-containing group density, stacking layers and temperature on the deformation behavior and mechanical properties of multilayer graphene oxide, molecular dynamics method was employed to simulate the uniaxial tensile deformation process of multilayer graphene oxide. Our results show that: the double-layer graphene oxide is isotropic, the elastic modulus and ultimate strength are negatively related to the change of oxygen-containing group density; the elastic modulus is less affected by temperature, but the ultimate stress and strain are significantly affected; the mechanical properties of multilayer graphene oxide are not sensitive to the number of stacking layers. The results reveal the key factors that affected the mechanical properties of multilayer graphene oxide, which provide guidance for the application of mesoscopic scale multilayer materials.