6. Natural and synthetic polymers

COSMO-RS is the best method for treating polymers as a solvent phase and calculating the affinity of solutes for a given polymer. Conversely, COSMO-RS is also a method of choice for anticipating polymer affinity to solvents. It should be noted that COSMO-RS predictions are more reliable for linear non-crystalline polymers, as the effects of crystallinity and branching are not directly taken into account by COSMO-RS at present.

A polymer is not defined solely by the structure of its monomers. Indeed, its size (reflected by its molar mass) and three-dimensional structure (reflected by its density), influence its interactions with solutes, solvents and other polymers. To take this into account, COSMO-RS employs a chemical potential correction based on Elbro's free volume model