Application of Interfacial-SAFT (iSAFT) Density Functional Theory in Multiscale Modeling of Inhomogeneous Systems

Interfacial-SAFT (iSAFT) is a recently developed density functional theory, based on Wertheim's thermodynamic perturbation theory for association, which is computationally simple and thermodynamically consistent in describing structure and thermodynamic properties of polymeric fluids in inhomogeneous environments. In this work, we will present results from iSAFT calculations of the interfacial properties, phase behavior and microstructure of mixtures containing polymer-like molecules and colloidal-like particles. The versatility of the theory allows for a systematic investigation of such physical characteristics as size ratios, polymer chain length, bulk concentrations, intermolecular interactions, and chain heterogeneity. The most recent developments also allows for studying hydrogen bonding and chain branching effects.