Bulk phase behavior and interfacial properties of binary mixtures of Lennard-Jones chains and solvent: a density functional theory study

Abstract

A Density Functional Theory study is performed to analyze both bulk and interfacial properties of solvent–polymer binary mixtures. The effects of increasing polymer chain length on the bulk phase diagram morphology and interfacial tension are presented and compared to the prior simulation results. Good agreement between simulation and Density Functional Theory is found, including its ability to reproduce the density inversion phenomenon for highly asymmetric solvent–polymer binary mixtures. The data on the interfacial tensions is used to compute contact angles of the mixture at a planar wall, with particular focus on the wetting transition. The dependence of the wetting temperature on the polymer chain length and the mixture composition is analyzed in detail.