Molecular Insights into the Interfacial and Mechanical Behaviors of Functional Polymers

Functional polymer networks are widely utilized in thin-film and coating applications due to their exceptional thermomechanical and interfacial properties. Understanding their nanoscale mechanical response is critical for guiding the design of durable, high-performance polymer coatings. In this work, we employ coarse-grained molecular dynamics (CGMD) simulations to investigate the interfacial and mechanical behaviors of network polymers under nanoindentation. A temperature-transferable coarse-grained (CG) model is developed using the energy renormalization (ER) approach to bridge the temporal and spatial limitations of atomistic modeling while accurately preserving the polymers’ thermomechanical characteristics. Through simulations and experiments, we explore the effects of temperature, cross-link density, and other key parameters on the surface deformation and morphology. The resulting molecular insights reveal how cross-linking and interfacial effects govern the adhesion of polymer films. These findings provide valuable guidance for experimental characterization and rational coating design, advancing the development of next-generation functional polymer materials.