2024 AIChE Annual Meeting
(693d) Molecular Dynamic Simulations of Interfacial Entanglement in Immiscible Polymer Blends
Phase separation between incompatible polymers, such as recycled polyolefins, undermines the mechanical integrity of the polymer sample after processing. This issue largely stems from the reduced entanglement density at the interface between immiscible polymers. In this work, we employ molecular dynamic (MD) simulations of bead-spring chains to investigate the inter-species entanglements in phase-separated polymer melts. By varying the stiffness and Flory-Huggins parameter (χ) of bead-spring chains, we systematically control the entanglement length, interfacial width, and orientational ordering near the interfaces. Topological analysis of the simulated blends via Z1+ reveals the density and distribution of entanglements in the phase-separated polymer blends. By simulating block copolymers in the bead-spring blends, we also quantify how molecular weight and architecture impact the efficacy of these interfacial compatibilizers in enhancing the inter-species entanglement and the interfacial strength of phase-separated blends.