(689i) Probing Polymer Blend Phase Diagrams Via Oligomer Molecular Simulations

The ability to predict polymer blend phase diagram from their molecular structures alone is crucial in developing new multi-component polymeric materials. In our previous work, a simulation framework has been established to compute the Flory-Huggins chi parameter of polyolefin pairs from the Gibbs ensemble Monte Carlo simulations. In this work, we extend the simulations to blends with larger chi values and explore influence of molecular weight and dispersity. The phase diagrams obtained from the molecular simulations are compared to experimental data. Analysis of the trajectories provides microscopic-level information on spatial distributions of end and middle segments and on the molecular-weight dependent partitioning in disperse samples.