Architecture-Dependent Compatibilization in Immiscible Polymer Blends via Molecular Simulations

The development of compatibilizers that enhance phase compatibility while providing thermodynamic stabilization at polymer interfaces is crucial for efficient recycling. Using molecular dynamics (MD) simulations, we systematically examine how chain architecture governs compatibilizer performance in immiscible A-B polymer blends. Our study encompasses architectures spanning linear block copolymers, AB diblock bottlebrushes, AB alternating bottlebrushes, and chemically crosslinked folded-backbone structures while varying molecular weight and side chain length. Through interfacial tension measurements and tensile property evaluations, we quantify the thermodynamic and mechanical stabilization at interfaces. Our findings reveal the molecular mechanisms underlying architecture-dependent compatibilization, providing design principles for next-generation compatibilizers in sustainable polymer processing.