associating atomic segments and bonding them to form chains allows the derivation of
the free energy functional of polymer chains only in terms of segment densities. This
segment-density based DFT labeled as modified interfacial-SAFT (iSAFT) has the
computational efficiency of atomic DFTs while it is comparable in terms of accuracy
to multi-point-based, simulation dependent polymeric DFTs. Chapter 4 presents
the derivation of modified iSAFT along with its validation by comparing the theo-
retical results with the available simulation results for model lipids, and copolymers
near selective surfaces.
The rigor and computational efficiency of modified iSAFT makes it in general
applicable to a range of inhomogeneous polymer systems. Chapter 5 presents one
of its application to symmetric diblock copolymers. As shown in fig. 1.1, melts of
symmetric AB diblock copolymers form lamellar structures of almost pure A and
B, at mesoscopic length scales, typically ~100 nm. Understanding of these lamellar
structures is relevant in many industrial applications of copolymer thin films.
Another important inhomogeneous system are the tethered polymers. Tethered
polymers are polymer chains with one of their ends attached to a solid surface∕interface.
The chain end can be a special functional group on the chain that can be either chem-
ically bonded or strongly adsorbed onto the surface∕interface. These have numerous
industrial applications in colloid stabilization, adhesives, lubricants, micro-fluidic de-
vices, introducing specialized functional groups onto the conventional surfaces, mod-
ification of surface hydrophobicity, and so on. Chapter 6 presents the extension of
30