Adsorption of Polylactic-co-Glycolic Acid on Zinc Oxide Systems: A Computational Approach to Describe Surface Phenomena

Zinc oxide and polylactic-co-glycolic acid (ZnO-PLGA) nanocomposites are known to exhibit different biomedical applications and antibacterial activity, which could be beneficial for adding to wound dressings after different surgeries. However, possible cytotoxic effects along with various unexpected activities could reduce the use of these prominent systems. This is correlated to the property of ZnO, which exhibits different polymeric forms, in particular, wurtzite, zinc-blende, and rocksalt. In this study, we propose a computational approach based on the density functional theory to investigate the properties of ZnO-PLGA systems in detail. First, three different stable polymorphs of ZnO were considered. Subsequently, the abilities of each system to absorb the PLGA copolymer were thoroughly investigated, taking into account the modulation of electrical, optical, and mechanical properties. Significant differences between ZnO and PLGA systems have been found; in this study, we remark on the potential use of these models and the necessity to describe crucial surface aspects that might be challenging to observe with experimental approaches but which can modulate the performance of nanocomposites.