A combination of coarse-grain molecular dynamics to investigate the effects of sodium dodecyl sulfate on grafted reaction of starch-based adhesive.

Graft copolymerization is a challenging step in preparation of starch-based adhesive due to the complexity and instantaneity. A combination of both experimental and simulation methodology has been employed to investigate the process at microscopic level. Through a series of characterizations of adhesives and copolymers with different SDS (sodium dodecyl sulfate) contents, 2% (w/w, 2g SDS/100 g starch) SDS demonstrated outstanding balance between the starch grafted percentage and interfacial properties. The coarse-grain molecular dynamics (CGMD) was utilized to reveal the molecular distribution and migratory mechanisms during the reaction by calculating radius distribution function (RDF) and mean square displacement (MSD). Starch chains covering the monomers surface was found to exhibit longer radius of gyration (Rg). Furthermore, the interfacial models were constructed in this study, and interfacial tension between water and VAc beads was calculated to confirm the improvement in interfacial properties and the rationality of simulation with the addition of SDS.