With the aim of predicting mixture behavior based on information of pure components only, COSMO-based models have emerged as a promising alternative. Several works in the literature are available attesting the good performance of COSMO-RS variants in several different applications. However, the extension of COSMO calculations for polymers and other macromolecules was not extensively explored. In this work, a new procedure to evaluate the parameters of the polymers repeating unit for COSMO-based models is proposed.
Check out the Fluid Phase Equilibria full article.
All polymer structures computed with MOPAC are also freely available at the LVPP-sigma profile database.