Characterizing the Mechanical Response of a Polycarbonate Coarse-Grained Model Developed with Energy Renormalization

Polycarbonate (PC) possesses uniquely high toughness among polymers, making it well-suited for use as an impact-resistant barrier material. This propensity toward energy dissipation has been associated with characteristics such as backbone flexibility, high entanglement density, and homogeneity. While recent works have enhanced our understanding of how these nanoscale mechanisms contribute to toughness in PC, it remains unclear how they are affected by the deformation mode, rate, and molecular weight of the chains. To study these effects over spatiotemporal scales that extend beyond the reach of atomistic models, we utilized a coarse-grained molecular dynamics (CGMD) model of PC developed with the energy renormalization method. We establish that yield stress rate dependence follows the Cowper–Symonds model for flow stress, the fit for which asymptotically converges to values consistent with low-rate experimental data. As a demonstration of the model’s utility, we additionally explore the effects of PC chain length on fracture behavior and show that toughness is improved through the augmentation of extensive entanglement networks that enable increased stress levels in the material. For chains 50 monomers and longer, chain length has a minimal effect on yield stress and elastic modulus, suggesting that small-strain mechanical response is dominated by nonbonded interactions. This work enables an enhanced understanding of molecular contributions to the macroscopic mechanical behavior of PC and reflects the importance of the polycarbonate chain network in modulating energy dissipation. It additionally highlights the importance of bond breaking in MD models subjected to large strain. More broadly, it represents a critical step toward the CGMD modeling of PC-based nanocomposites.