Multiscale Characterization of a Wood-Based Biocrude as a Green Compatibilizing Agent for High-Impact Polystyrene/Halloysite Nanotube Nanocomposites

[Image: see text] This paper investigates merits of using a wood-based biocrude (WB) from aspen wood to improve the compatibility of halloysite nanotubes (HNTs) with high-impact polystyrene to develop nanocomposites with desirable thermomechanical properties. Morphological, thermal, and rheological properties of the resulting nanocomposite are used as indicators of the compatibility and dispersion of the modified HNT within the polymer matrix. Computational modeling using density functional theory is used along with laboratory experiments to provide a multiscale characterization of the above biocrude and nanocomposites. Studies performed through dispersion-corrected density functional theory calculations show that the active functional groups of WB molecules including carbonyl, hydroxyl, and carboxylic interact with the HNT surface, while their aromatic tails interact with the phenyl groups of the polystyrene. Furthermore, the studies reveal how WB molecules act as bridges between the hydrophobic polymer and the hydrophilic clay improving the compatibility. The latter was confirmed by Hansen solubility parameters and was evidenced in improved dispersion of clay within the polystyrene matrix observed by microscopy. Rheological and thermal analyses of the modified HNT and nanocomposites showed physical interactions of WB with HNT surface as well as interactions between the WB-modified HNT and the high-impact polystyrene. The WB was found to be a strong candidate as a green compatibilizing agent for HNT in high-impact polystyrene. The study results can provide insights for formulators and manufacturers looking for green compatibilizing agents in conventional nanocomposites for construction and manufacturing applications.