(163e) Modeling Solute and Solvent Distributions in Functionalized Dendrimers from iSAFT Density Functional Theory

A new density functional theory (DFT) formalism is designed to study the phase behavior of dendrimers in inhomogeneous systems. Dendrimers are highly branched and globular macromolecules. They are of great research interest because of their potential applications such as in drug delivery and catalysis. However, it is a challenge to model the structure or phase behavior of dendrimer systems by theory or simulation because of their complex architectures and usually big sizes. The new DFT formalism proposed by us is based on inhomogeneous statistical associating fluid theory (iSAFT) and it is capable of predicting the radius of gyration and radial density profile for all types of dendrimers. The effect of implicit solvent on dendrimers predicted by the theory agrees very well with simulation results. Further the theory allows us to study the behavior of dendrimers in explicit solvents. To test applicability of the theory for drug delivery applications, we have modelled the solute and solvent distributions in functionalized dendrimers and arrived at similar conclusions as

experimentalists. We believe this theory to be a powerful tool to model dendrimer systems with advantages over simulation (less computational expense) and other theories (more detailed information).