Material properties of the cross-linked epoxy resin compound predicted by molecular dynamics simulation

Molecular dynamics (MD) simulations were conducted to estimate the material properties of the cross-linked epoxy resin compound. A periodic amorphous structure of the cross-linked epoxy resin compound was constructed and it was simulated by continuous accumulation of structure configurations at various temperatures. Based on the simulation results, glass transition temperature (T_g), linear thermal expansion coefficients and Young's modulus of the cross-linked epoxy resin compound were predicted. The predicted values of these material properties are in good agreement with the experimental values in the literature.