Microphase Separation and Morphology of the Real Polymer System by Dynamic Density Functional Theory, Based on the Equation of State

Abstract

Microphase separation and morphology evolution of polystyrene and polybutadiene blends are quantitatively studied by the dynamic density functional theory that is based on the equation of state (EOS-based DDFT). The structure parameters of coarse-grained beads are regressed from the experimental pressure−volume−temperature data of pure components. The comparisons between simulated and experimental results are presented as illustrations. Notably, in the region near the critical composition, the deviation of the order−disorder transition temperature between simulation and experiment is <10 °C. Considering the fact that EOS-based DDFT is a unique simulation method that can predict the morphologies of blends in the different temperatures and compositions and match the simulated and experimental results in the same time, which is beyond the capabilities of the phase equilibrium theory and other simulation methods, such a deviation is obvious, but definitely acceptable. The factors that affect the accuracy of t...