Interplay of distributions of multiple guest molecules in block copolymer micelles: A dissipative particle dynamics study

Hypothesis Delivery of multiple payloads using the same micelle is of significance to achieve multifunctional or synergistic effects. The interacting distribution of different payloads in micelles is expected to influence the loading stability and capacity. It is highly desirable to explore how intermolecular interactions affect the joint distribution of multi-payloads. Experiments Dissipative Particle Dynamics simulations were performed to probe the loading of three payloads: decane with a linear carbon chain, butylbenzene with an aromatic ring connected to carbon chain, and naphthalene with double aromatic rings, within poly(β-amino ester)-b-poly(ethylene glycol) micelles. Properties of core-shell micelles, e.g., morphological evolution, radial density distribution, mean square displacement, and contact statistics, were analyzed to reveal payloads loading stability and capacity. Explorations were extended to vesicular, multi-compartment, double helix, and layer-by-layer micelles with more complex inner structures. Findings Different payloads have their own preferred locations. Decane locates at the hydrophilic/hydrophobic interface, butylbenzene occupies both the hydrophilic/hydrophobic interface and the hydrophobic core, while naphthalene enters the hydrophobic core. More efficient delivery of multi-payloads is achieved since the competition of payloads occupying preferred locations is minimized. The fusion of micelles encapsulating different payloads suggests that specific payloads will move to their preferred positions without interfering other payloads.