The effect of variation in Polyethylene Glycol Molecular Mass in Polyurethane Coating on Polyurethane Interaction Energy with Iron

A simulation of the bond behavior in an iron surface and polyurethane coating has been carried out using molecular dynamics. The influence of polyethylene glycol molecular mass on interaction energy between polyurethane and iron surface was studied. All simulations are performed in BIOVIA Material Studio ۲۰۱۷. Constructed polymers put in an amorphous cell to optimize and create a polymer-surface layer. Models relaxion are operated in a NVE dynamic run. Relaxed structures are used to study interaction energy. Total energy of system calculated as polymer and surface separately to estimate interaction energy. The result proves that increase in polymer mass cause larger surface area and bigger interaction energy. (Absolut value) Metal surface energy approximately remains constant while PEG-۴۰۰’s polymer has smallest energy and creates the most stable polymer.

Keywords:

Polyurethane , PEG , Molecular Dynamics , Material Studio , Interaction Energy