| Abstract Scope |
This study explores the mechanical performance and moisture sensitivity of cellulose–hemicellulose composites, with a focus on the effects of metallic ions and water interactions. Using molecular dynamics simulations, we examine the influence of four metal ions, Cu²⁺, Li⁺, Na⁺, and Al³⁺, on reinforcing the composite structure. Our results show that ion incorporation promotes ionic bonding and cross-linking, reducing polymer chain mobility, enhancing interfacial adhesion, and significantly improving stiffness and load-bearing capacity. These ion-mediated effects facilitate efficient stress transfer and increase resistance to cracking. In contrast, water molecules disrupt hydrogen bonding networks, causing matrix swelling, increased ductility, and a marked decline in tensile and compressive strength. These simulations reveal that while metal ions strengthen the composite, moisture substantially compromises its integrity. This work underscores the importance of tuning ion–polymer interactions and addressing water-induced degradation in the design of durable, bioinspired composites. |