The Silylation Effect of C/SiC Nanofillers on Mechanical Properties of Cellulose Nanocomposite: Insights from Molecular Dynamics Simulations

Silylation treatment improves the hydrophobicity of cellulose by reducing the number of hydroxyl groups in the cellulose chains that are available to react with moisture in the surrounding environment. Additionally, silylation increases stress transfer from cellulose to synthetic nanofillers by forming covalent bonds between the hydroxyl groups of cellulose and the oxidized surface of these nanofillers. This study investigates the impact of silane coupling agents on the tensile properties of cellulose nanocomposites. The cellulose nanocomposites are reinforced with four types of C/SiC-based nanofillers: carbon nanotubes, graphene nanoplatelets, silicon carbide nanotubes, and silicon carbide nanoplatelets. Subsequently, the nanofillers are subjected to surface treatment using the silane coupling agent KH550. The mechanical properties of the cellulose nanocomposites are evaluated by molecular dynamics simulations based on the polymer’s consistent forcefield. The results indicate that the reinforcements of silylated silicon carbide nanotubes and carbon nanotubes increase the tensile modulus of cellulose by 18.03% and 24.58%, respectively, compared to their untreated counterparts. Furthermore, the application of silylation treatment on the surface of C/SiC nanofillers increases the yield strength and ultimate tensile strength of cellulose nanocomposites due to enhanced load transfer between cellulose and these reinforcements.