Molecular Dynamics Simulations of Shock Propagation and Spallation in Amorphous Polymers

Abstract We conducted large-scale molecular dynamics (MD) simulations of shock wave propagation and spallation in amorphous polyurethane and polyurea. First, we computed the shock Hugoniot of the polymers using the multiscale shock technique and compared them with available experimental data to establish the upper limit of the shock pressure that can be accurately modeled using a non-reactive interatomic force field. Subsequently, we simulated shock wave propagation in the polymers, varying the shock particle velocity from 0.125 km/s to 2 km/s. A remarkable similarity in the shock behavior of polyurethane and polyurea was observed. The spall strength of each sample was computed by two methods: (a) the indirect method (based on the free surface velocity history)—accessible in experiments and (b) a direct method (based on the atomic stresses in the region of spallation)—accessible only through MD. The results reveal that the tensile strength computed from the indirect method is consistently smaller than the value obtained from the direct method. Moreover, the strength computed from the indirect method shows a noticeable agreement with the fracture nucleation stress. Our results provide novel molecular-level insights into the spallation mechanisms of amorphous polymers, which could facilitate the design of polymers for structural barrier applications.