Oligomer/Polymer Blend Phase Diagram and Surface Concentration Profiles for Squalane/Polybutadiene: Experimental Measurements and Predictions from SAFT-γ Mie and Molecular Dynamics Simulations

Abstract

-polybutadiene binary mixtures, and the same SAFT-γ Mie model is used to develop a thermodynamically consistent top-down coarse-grained force field to describe squalane-polybutadiene. Coarse-grained molecular dynamics simulations are performed to study surface behavior for different concentrations of squalane, with the system exhibiting surface enrichment and a wetting transition. Simulated surface profiles are compared with those obtained by fitting to neutron reflectivity data obtained from thin films composed of deuterated squalane (d-sq)-polybutadiene. The presented top-down parametrization methodology is a fast and thermodynamically reliable approach for predicting properties of oligomer-polymer mixtures, which can be challenging for either theory or MD simulations alone.