Understanding phase behaviors of multicomponent polymer mixtures based on a molecular thermodynamic framework combined with molecular simulation

Abstract

A new molecular thermodynamic model based on a closed-packed lattice model is developed for multicomponent systems. Based on Monte-Carlo (MC) simulation results, we introduce new universal functions to consider the chain length dependence of polymers, and are able to obtain more accurate critical volume fraction results in liquid–liquid equilibrium (LLE) calculations. In associated blend systems, specific interactions are used to characterize strongly interacting polymer mixtures with a secondary lattice. To minimize the number of adjustable model parameters, chain length parameters are calculated in a conventional way using molecular weight and specific volume. Our proposed model successfully describes binary LLE for polymer-solvent systems. Furthermore, the model parameters obtained from these binary systems are directly used to predict corresponding LLE ternary systems, and the results were in good agreement with experimental data.