Self-consistent field predictions for quenched spherical biocompatible triblock copolymer micelles

TL;DR

This study uses self-consistent field modeling to predict the formation and properties of spherical micelles from triblock copolymers with specific solvophilic and solvophobic blocks, aligning predictions with experimental data.

Contribution

It introduces a calibrated SF-SCF modeling approach for predicting micelle properties of specific triblock copolymers, validated against experimental results.

Findings

Predicted micelle sizes match experimental data.

Established interaction parameters for accurate property prediction.

Predicted loading capacities are consistent with experiments.

Abstract

We have used the Scheutjens-Fleer self-consistent field (SF-SCF) method to predict the self-assembly of triblock copolymers with a solvophilic middle block and sufficiently long solvophobic outer blocks. We model copolymers consisting of polyethylene oxide (PEO) as solvophilic block and poly(lactic-co-glycolic) acid (PLGA) or poly({\ko}-caprolactone) (PCL) as solvophobic block. These copolymers form structurally quenched spherical micelles provided the solvophilic block is long enough. Predictions are calibrated on experimental data for micelles composed of PCL-PEO-PCL and PLGA-PEO-PLGA triblock copolymers prepared via the nanoprecipitation method. We establish effective interaction parameters that enable us to predict various micelle properties such as the hydrodynamic size, the aggregation number and the loading capacity of the micelles for hydrophobic species that are consistent with experimental finding.