Mechanical Properties of α-Chitin and Chitosan Biocomposite: A Molecular Dynamic Study

This study investigates the mechanical properties of α-chitin and chitosan biocomposites using molecular dynamics (MD) and stress–strain analyses under uniaxial tensile loading in an aqueous environment. Our models, validated against experimental data, show that α-chitin has a higher directional elastic modulus of 51.76 GPa in the x and 39.76 GPa in the y directions compared to its chitosan biocomposite, with 31.66 GPa and 26.00 GPa in the same directions, demonstrating distinct mechanical behaviors between α-chitin and the biocomposite. The greater mechanical stiffness of α-chitin can be attributed to its highly crystalline molecular structure, offering potential advantages for applications requiring load-bearing capabilities. These findings offer valuable insights for optimizing these materials for specialized applications.