Surface Properties of Pendant-functionalized Polyester Thin Films

In the field of biomaterials design, which has transitioned from inert substrates to functionalized, degradable polymers to enhance biocompatibility, our ongoing research employs all-atom molecular dynamics simulations to investigate the impact of side-chain functional groups on surface properties of a series of polyesters within the context of polymer thin films. Drawing inspiration from the structural versatility of peptides, we postulated that pendant groups within these polyesters play a pivotal role in shaping their physical and biological properties. Our simulations provide a comprehensive analysis of essential parameters, including functional group orientation and motional freedom, inter and intra-molecular interactions, surface segregation, glass transition temperature, and surface tension. Moreover, our study investigates the spatial distribution of functional groups and the underlying backbone structure across the film thickness. An in-depth analysis of functional groups on the film surface yields critical insights for optimizing these polyesters in biomedical applications. This research addresses the pressing demand for multifunctional, degradable biomaterials, with potential implications for advancements in tissue engineering and related disciplines.