Maximo T. Estrada

My thesis develops a fully three-dimensional, orientation-resolved iSAFT-CDFT framework for describing rigid, higher-order association and dipole-coupled interactions in spatially inhomogeneous fluids. Validated against molecular simulation, the framework will determine how bonding geometry and molecular architecture govern network formation, interfacial structure, and the self-assembly of biologically relevant polymers, micelles, and vesicles. The central thesis is that explicitly resolving molecular orientation and association geometry captures structural behavior that conventional orientation-averaged theories cannot represent.