Atomistic insights into the effect of bacterial cellulose and water content on the mechanical properties of the bacterial cellulose/polyvinyl alcohol (BC/PVA) composite hydrogel

ZH Li and QQ Zhang and JM Zhu and W Xu and B Gong and J Lin, MECHANICS OF MATERIALS, 211, 105494 (2025).

DOI: 10.1016/j.mechmat.2025.105494

The mechanical properties of bacterial cellulose/polyvinyl alcohol (BC/PVA) composite hydrogels, including tensile strength and extensibility, are significantly influenced by the composition of BC and the water molecules. However, the atomic-level mechanism by which BC and water content regulate the mechanical behaviors of the BC/PVA composite hydrogel is not yet fully understood. This work employed a large-scale molecular dynamics simulation to systematically investigate the mechanical behavior of BC/PVA composite hydrogels, utilizing the Monte Carlo self-avoiding random walk method for model construction. Key findings demonstrate that BC content critically governs mechanical performance through hydrogen bond-mediated network reconfiguration. The elevation of BC content promotes hydrogen bonding between BC and PVA chains, culminating in a densely cross-linked hydrogel network that enhances tensile strength while reducing fracture strain owing to diminished polymer chain mobility. In contrast, higher water content expands the interchain distance and disrupts hydrogen bonds present at lower hydration levels. The resulting increase in free volume reduces constraints on polymer chain mobility, leading to decreased strength but enhanced ductility. These atomic-scale insights establish quantitative structure-property relationships for BC/PVA hydrogels, providing a fundamental framework for rationally designing hydrogel materials with tailored mechanical performance for biomedical and engineering applications.

Return to Publications page