Computational simulations can be used to save on both time and costs, complementing
experimental work and providing further guidance. Immiscible polymer blends induce
phase segregation, and in some cases can produce useful multicoat systems. This works
uses a range of Molecular Dynamics Simulations methods, including an extended Flory
Huggins Interaction Parameter χ to initially probe the interactions and miscibility between
ester monomers commonly used in coil coatings. This work indicates that blends with
similar backbone structures or “like with like” show increased miscibility and those with
different structures lead to a large χ value and immiscibility. Further to this, polyester
blends with different backbone structures have then been coarse grained with MARTINI
beads and simulations of 10 µs have been run to identify the morphology of the blends
at the mesoscopic level. Finally, the melamine crosslinker commonly used in polyester
formulations has previously been shown to form agglomerates at higher melamine
content, these agglomerates have been shown in atomistic simulations.