Theory-guided molecular cargo transport through active hydrogels

Many cargo delivery systems rely on soft, water-rich polymer structures to store therapeutic cargo molecules through reversible binding to sites within the polymer network and to release them in a controlled manner. However, predicting how rapidly these cargo molecules are loaded and eventually released from hydrogels remains a major challenge, as their transport is influenced by both physical obstruction within the polymer network and reversible cargo binding and unbinding. To address this, this research develops a theoretical framework that links microscopic interactions to macroscopic transport behavior by incorporating both thermodynamic and kinetic factors. The framework explains how these mechanisms govern cargo loading and cumulative release. Overall, the results provide quantitative guidelines for designing polymer-based delivery materials with predictable and tunable release kinetics.