(95a) Molecular Design of Polymer and Colloid By a Novel Solution Method Using Interfacial Statistical Associating Fluid Theory (iSAFT)

Polymeric and colloidal materials have numerous industrial applications such as drug delivery, performance polymers, colloidal coatings and, electronic devices. The key to design of soft materials is to understand how molecular architecture determines interfacial properties and microstructures. iSAFT is a classical density functional theory (DFT) that has been shown to accurately predict self-assembly and interfacial properties of associating fluids and polymers.^1,2 A limitation for the theory has been the lack of a robust solution algorithm for multiple dimensions.

In this presentation we introduce a novel method in solve iSAFT for microstructure and inhomogeneous fluid properties with focus on associating systems at higher dimensions. This model can predict forces between grafted polymers, nano-particles, carbon nanotubes, and colloids for different interaction energies, colloidal geometries, and polymer chain lengths. We also address block copolymer self-assembly phenomenon in melt and solution states with predictions of complex self-assembled crystal-like structures of these systems. This model will enable molecular design of polymer and colloidal based materials at a fundamental level.

1. Jain, S., Dominik, A., & Chapman, W. G. (2007). Modified interfacial statistical associating fluid theory: A perturbation density functional theory for inhomogeneous complex fluids. The Journal of chemical physics, 127(24), 244904.
2. Bymaster, A., & Chapman, W. G. (2010). An iSAFT density functional theory for associating polyatomic molecules. The Journal of Physical Chemistry B, 114(38), 12298-12307.