Shear Rheology and Molecular Properties of Biobased Adhesives Through Molecular Dynamics Simulation

Abstract

The study of shear rheology and molecular architecture through molecular dynamics simulation of starch-based and gelatin-based adhesives formulated from Eleusine coracana, and cow hide has been successfully achieved. This research has revealed that esterification of natural dextrins with 20 % polyvinyl acetate (PVAc) will yield adhesives product with improved gel properties suitable for applications. Method of extraction, production of the adhesives by varying the quantity of fatty acid ester and quality assessment was performed and 20% PVAc incorporation found to be suitable for application. The physical features of the macromolecular complexes formed by the synergistic interaction of starch/gelatin and PVAc in the presence of tetraethylamine (TEA) has been studied from the rheological point of view. On examining the impact of the molecular structure and electronic properties of the adhesive molecules on the adhesive efficiency, quantum chemical calculations were carried out. Rheological analysis shows the adhesives are consistent and the computed free energy obtained from molecular dynamics simulation reveals that the adhesive molecules are spontaneous, hence efficient.