Developing the stress–strain curve to failure using mesoscale models parameterized from molecular models

Developing the stress response using the molecular and mesoscale levels is fairly reliable during the initial strain. For instance, modulus is a property that can be established using these techniques and the continuity of scale between the molecular and mesoscale and agreement with experiment suggests that both may be used to establish modulus for parameterizing a macroscale model when measured properties are unavailable. However, the latter part of the stress–strain response that helps to establish ties to crack propagation still needs attention. One problem that was previously found in the mesoscale models was questionable lack of void formation in crosslinked systems due to superficially clean adhesive separation in the simulations. One way to overcome this lack of voiding was to determine how to develop bond breakage criterion that would allow surfaces to develop. This paper discusses development and application of bond breakage on a mesoscale level (which uses a bead-bond breakage criterion so does not explicitly define which bond is broken), and the impact on the simulated stress–strain curves using mesoscale models.