Application of Interfacial-SAFT (iSAFT) Density Functional Theory in Multiscale Modeling of Inhomogeneous Systems
AIChE Spring Meeting and Global Congress on Process Safety
Workshop S4: Texas Area Workshop On Thermodynamics and Statistical Mechanics (Ticketed event - Registration required)
Sunday, March 21, 2010 - 9:50am to 10:10am
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, intermolecular interactions, and chain heterogeneity. The results agree qualitatively well with experiments and various theories.