Fluid Phase Equilibria, Vol.337, 6-10, 2013
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). (C) 2012 Elsevier B.V. All rights reserved.
Keywords:Molecular dynamics;COSMO-SAC;Group contribution;Polymer;Bisphenol-A polycarbonate;Ethylene-co-vinyl acetate;Polyvinyl alcohol