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 (Tg), 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.