Insights into the mechanical and interfacial behaviors of functional polymers from predictive coarse-grained modeling

The outstanding thermomechanical and interfacial properties of functional polymers make them desirable for thin film and coating applications. Nanoindentation is a powerful technique for probing the interfacial and mechanical behavior of polymer surfaces at the nanoscale. In this work, we employ coarse-grained molecular dynamics (CGMD) simulations to explore the nanoscale mechanical responses during the nanoindentation process. We introduce a temperature-transferable coarse-grained (CG) model of polymers using the energy renormalization (ER) method to overcome the temporal and spatial limitations of atomistic modeling while preserving their thermomechanical response to a good approximation. By systematically evaluating the influence of temperature, cross-linking density, and other key parameters on the surface deformation behavior of polymer films, we aim to elucidate their interfacial behavior at the nanoscale. This research provides critical insights for experimental investigations and device design, advancing the development of high-performance functional polymers for various applications.