Computational simulation a system of waterborne polyurethane matrix by β-C induction with ZnO and CaCO3 particles

Abstract

This work includes the search for the development of a composite of a WPU (waterborne polyurethane), β-CD (β-Cyclodextrin), PZnO (zinc oxide particles), and the presence of CaCO3, to obtain new properties such as adhesion to multiple substrates of organic and inorganic origin. Therefore, a development sequence was proposed: Computational development: conformation of the polymeric matrix (with the intermediary polymers) and simulation of the interaction between β-CD and PZnO and Ca+2 and CO3-2 ions, as well as insertions in β-CD, computational simulations were carried out with the help of ACD LABS™ (free version) software and by molecular dynamics with GROMACS™. With the above, we were able to determine properties such as interfacial tensions, surface tensions, and contact angles, and degrees of solvation and stability in waterborne emulsions. Therefore, it is important to point out that one of the main contributions of this research proposal is that there are no studies that combine these materials.