Comparison between three predictive methods for the calculation of polymer solubility parameters

Solubility parameters (SP) of three polymers have been estimated and compared with both experimental values. The methods employed for the estimation are: traditional group contribution procedures (Fedors and van Krevelen), molecular dynamics simulation to calculate cohesive energy density and extension of the COSMO-SAC thermodynamic model to polymer mixtures. The aim of the paper is accurately predicted polymer solubility parameters showing differences between methods. Selected polymers have been polyvinyl alcohol (PVA), ethylene-co-vinyl acetate (EVA) and bisphenol-A polycarbonate (PC).

► A comparison between some methods for solubility parameter estimations is presented. ► COSMO-SAC and molecular dynamics show promising results for complex polymers. ► Deviations for the polymers studied are below 10% for the methods proposed.