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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
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Natural and synthetic polymers
Bibliography
Patents
Renormalization by Complete Asymmetric Fluctuation Equations (CAFE) 20220148687 COSMOPLEX: Self-consistent simulation of self-organizing systems 20210020273.
Selection method for odorants 20030008788.
Selection method for aroma substances 20020152038.
Selection method for cosmetic auxiliaries 20020146441.
Directory
Distributors (non-exhaustive list)
Dassault Systèmes, BIOVIA brand – Solvation Chemistry:
SCM, ADF-COSMO-RS :
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