Coarse-grained molecular dynamics model to evaluate the mechanical properties of bacterial cellulose–hemicellulose composites

The plant cell wall (PCW) inspires the preparation of fiber-based biomaterials, particularly emphasizing exploiting the intrinsic interactions within the load-bearing cellulose and hemicellulose network. Due to experimental difficulties in studying and interpreting the interaction between these polysaccharides, this research presents a numerical model based on coarse-grained molecular dynamics that evaluates the mechanical properties of fiber composites. To validate the model and explain the structural and mechanical role of hemicelluloses, bacterial cellulose (BC) was synthesized in the presence of different concentrations of xylan, arabinoxylan, xyloglucan, or glucomannan and subjected to nano- and macroscale structural and mechanical characterization. The data obtained were used to interpret the effects of each hemicellulose on the mechanics of the BC–hemicellulose composite based on the sensitivity of the model. The mechanical properties of the resulting simulated networks agreed well with the experimental observations of the BC–hemicellulose composites. Increased xylan and arabinoxylan contents increased the macroscale mechanical properties, fiber modulus (xylan), and fiber width (arabinoxylan). The addition of xyloglucan increased the mechanical properties of the composites in the elastic deformation phase, associated with an increase in the fiber modulus. Adding glucomannan to the culture medium decreased all the mechanical properties studied while the fiber width increased.