Interfacial Interaction in Thermoplastic-Polysaccharide Composites: A Computational Approach

This work is devoted to the calculation and prediction of filler-matrix macromolecule interactions in the polymer-polysaccharide system. A technique is presented that includes the analysis of the chemical structure of polymers, the determination of functional groups and additive molar functions, and the calculation of thermodynamic compatibility parameters. The group additive method does not require special programming skills and allows one to effectively estimate the energetic parameters of matrix-filler interface and the compatibility parameter of the polymer matrix with the polysaccharide. The thermodynamic compatibility parameter is calculated for one of the most widely used synthetic polymers—polyethylene, and for one of the most well-known biodegradable polyesters—polylactide. Cellulose, hemicelluloses, and lignin were selected as the second component. The results demonstrate the importance of considering the physical and structural characteristics of polymers when choosing materials for creating composites.