Improved strength and water vapor permeability of polyacrylate/SiO2 nanocomposites: Molecular simulations and experimental analysis

The interfacial interactions between the filler and polymeric matrix determine the performance of composite materials and the chain structure of polymeric matrix renders an important influence on the interface performance. Herein, molecular dynamics (MD) simulations and experimental characterization are employed to study the effects of monomer composition and carbon branch chain length on the properties of polyacrylate/SiO2 nanocomposites from the viewpoint of interfacial interactions. The experimental results reveal that the addition of acrylic acid (AA) exhibits a positive influence on the strength and water vapor permeability, whereas the change in carbon branch length alters the strength of polyacrylate/SiO2 nanocomposites. The MD simulations unveil the underlying mechanism of these changes, i.e., the binding energy and diffusion coefficient (D). The current study clarifies the structure-property relationship of polyacrylate/SiO2 nanocomposites, providing a novel approach to design and optimize the interfacial properties of polyacrylate-based composites.