Microscopic Modeling of the Self Assembly of Poly(ethylene oxide)-Poly(propylene oxide)- Poly(ethylene oxide) (PEO-PPO-PEO) Block Copolymers: Critical Micelle Concentrations

Single chain mean field theory (SCMFT) is applied as a coarse-grain simulation model for Pluronics, a trademarked branch of triblock copolymers. The microscopic model is used to quantify the micellization process of the nonionic class of surfactants at 37 degrees Celsius for drug delivery applications. The simple model with only three interaction parameters is shown to be able to reproduce with high accuracy experimental data for the critical micelle concentrations of different chain lengths of the polymers.  These parameters are physically significant and are close to the experimental values from Flory models. In addition, aggregation number of the surfactants and volume fraction profiles are explored. The effects of the chain lengths of hydrophobic tails and hydrophilic heads on CMC values are discussed. SCMFT is transferable in surfactants of different ABA block conformations and other more complex polymer structures where previous simulations have not excelled.