Theoretical analysis and FTIR of cellulose nanowhiskers/Poly(ButylAcrylate)

Abstract

Cellulose is the most abundant organic polymer on the earth that can be obtained from numerous resources, such as plants, bacteria and algae. Due to its nanostructured organization and unique properties; this polymer has been used to prepare different types of nanomaterials. Among the various cellulose-based nanomaterials, cellulose nanowhiskers (CNW) have attracted the researchers' interest due to the highly ordered crystalline regions, which has been added as reinforcing material in polymer composites. Thus, the aim of this study was to investigate the miscibility of two polymers: CNW on poly(butyl acrylate) (PBA) by molecular simulation and FTIR studies. Thus, molecular mechanics force-field simulations were performed by COMPASS. On the other hand, for the experimental work, CNW were prepared from wood cellulose by using an acid hydrolysis while the PBA was synthesized by solution polymerization. CNW/PBA composite was obtained by incorporating 0.1 and 0.5 wt% of CNW into a PBA solution. The molecular simulation confirmed the existence of intermolecular interactions between cellulose and PBA molecules. This is because the PBA and cellulose presented some free functional groups, such as C=O and OH, which were able to produce intermolecular interactions. According to this, for cellulose/PBA there was intermolecular hydrogen bonding interactions and Van der Waals forces. FTIR results were agree with the simulation results, because CNW/PBA composite showed the associations between C=O and OH groups.