ISAFT model

Extension of iSAFT model to grafted polymer chains... 

In this chapter, we focus on iSAFT, a computationally simple, thermodynamically consistent DFT that accurately predicts the structure and thermodynamics of inhomogeneous polymeric solutions and blends (Jain et al., 2007, 2008, 2009 Tripathi and Chapman, 2005a, 2005b). Like molecular simulation, the DFT uses explicit models of molecules, but the DFT is not limited computationally in molecule size or number of components. The DFT shows excellent agreement with molecular simulation for local structure, compressibility effects, and the effects of molecular size. 

Segura el al. combines Tarazona s WDA DFT for hard-spheres with Wertheim s thermodynamic perturbation theory and has been used in a number of studies of associating fluids in pores and with functionalized walls in the limit of complete association a DFT for polymeric fluids is obtained in this method. Based on these works, Chapman and co-workers have presented the interfacial-SAFT (iSAFT) equation, which is a DFT for polyatomic fluids formulated by considering the polyatomic system as a mixture of associating atomic fluids in the limit of complete association this approach allows the study of the microstructure of chain fluids. Interfacial phenomena in complex mixtures with structured phases, including lipids near surfaces, model lipid bilayers, copolymer thin films and di-block copolymers, have all been studied with the iSAFT approach. 

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