Computational simulations can be used to save on both time and costs, complementing experimental work and providing further guidance. Blends of immiscible polymers induce phase segregation, and in some cases can produce useful multicoat systems. This work uses a range of molecular dynamics simulations methods, including an extended Flory Huggins Interaction Parameter (χ) approach to initially probe the interactions and miscibility between ester monomers commonly used in coil coatings. The work indicates that blends with similar backbone structures or “like with like” show increased miscibility and those with different structures lead to a larger χ value and immiscibility. Further to this, polyester blends with different backbone structures have 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, simulations of the melamine crosslinker commonly used in polyester formulations are consistent with the previously seen formation of agglomerates at higher melamine content.

计算模拟可用于节省时间和成本，补充实验工作并提供进一步的指导。不混溶聚合物的混合物会引起相分离，在某些情况下可以产生有用的多层涂层体系。这项工作使用了一系列分子动力学模拟方法，包括扩展的 Flory Huggins 相互作用参数 (χ) 方法，以初步探索卷材涂料中常用的酯单体之间的相互作用和混溶性。该工作表明，具有相似骨架结构或“相似”的混合物显示出更高的混溶性，而具有不同结构的混合物导致更大的 χ 值和不混溶性。除此之外，具有不同骨架结构的聚酯共混物已用 MARTINI 珠粒粗粒化，并运行了 10 μs 的模拟以在介观水平上识别共混物的形态。最后，聚酯配方中常用的三聚氰胺交联剂的模拟结果与之前观察到的在较高三聚氰胺含量下形成的附聚物一致。