Design Diblock Copolymers for More Efficient Encapsulation*

The encapsulation of active molecules is often a crucial step in pharmaceutical and consumer care formulation processes. Diblock copolymers, with the right chemical structures, are potentially effective in encapsulating various hydrophobic active molecules. A model that predicts the encapsulation efficiency of diblock copolymers would therefore be helpful to guide the design of the diblock copolymers so that the encapsulation of specific active molecules can be maximized. Here, by combining group contribution method and self-consistent-field theory, we develop a model for computing the encapsulation free energy of drug molecules by diblock copolymers in a solution, based on the chemical structures of the constituents in the system. We systematically explore how the encapsulation free energy and the resulting morphology of the encapsulates depend on the variation in the chemical structures of the diblock copolymers.