A novel combined molecular dynamics–micromechanics method for modeling of stiffness of graphene/epoxy nanocomposites with randomly distributed graphene

• A combined molecular dynamics and micromechanics method was developed.
• The method predicts stiffness of randomly distributed nanoparticles nanocomposites.
• A method was presented to predict moduli of real size graphene/epoxy nanocomposite.
• An experimental program is conducted to evaluate the capability of the model.
• The result of the modeling is in a very good agreement with the experimental data.

In this paper, by combining molecular dynamics and micromechanics methods, a new approach for prediction of the stiffness of the nanocomposites with randomly distributed nanoparticles in the macro level is presented. The molecular dynamics method is used to model the stiffness of the graphene/epoxy nanocomposites containing one layer of an aligned nano graphene embedded in epoxy resin. By considering the large sizes of the length and width of the nano graphene in comparison with its thickness and the shortcomings of the available hardware and software for simulation purposes, a new approach for modeling is also developed. This new approach, by using the moduli of different graphene sheets with different sizes embedded in a representative volume element, can predict the moduli of a real size graphene embedded in the matrix along the longitudinal, transverse and normal directions in the nano-scale. In order to consider the effect of the random distribution of graphene sheets in epoxy resin, a micromechanical approach is used. The results obtained by the molecular dynamics method are used by the micromechanics approach and the stiffness of graphene/epoxy nanocomposites with randomly distributed graphene in the macro-scale is predicted. An experimental program is conducted to evaluate the capability of the model. The result of the modeling is in a very good agreement with the experimental data.