Coarse-grained mean field simulations of a triblock copolymer system. The effect of flexibility on the micellization behavior

Micelles appear when surfactants in an aqueous media start to self-assembly into aggregates above a certain concentration. This physical mechanism is key to developing new intelligent materials having a strong impact in selective drug delivery, tissue repair, molecular recognition, and many others. In this work, Single Chain Mean Field Theory (SCMF) is used as a simulation method to study the effect of changing the surfactant chain flexibility on the micellization behavior. Critical Micelle Concentration (CMC), Aggregation Number (NC) and micellar size, were examined by using a Coarse-Grained model for the L44 Pluronic, a type of triblock copolymer, in water at 37°C. We found that on increasing the chain stiffness, the CMC decreases. In addition, and in agreement with previous experimental and theoretical studies, we observed a significant dependence between the flexibility of the surfactant chain and the aggregation number. On increasing chain stiffness, the aggregation number increases strongly. Furthermore, a structural analysis based on surfactant head and tail fraction distributions, as well as solvent fraction distribution, showed us that on stiffening the whole chain the resulting micellar aggregate is larger than an aggregate composed of flexible chains.Micelles appear when surfactants in an aqueous media start to self-assembly into aggregates above a certain concentration. This physical mechanism is key to developing new intelligent materials having a strong impact in selective drug delivery, tissue repair, molecular recognition, and many others. In this work, Single Chain Mean Field Theory (SCMF) is used as a simulation method to study the effect of changing the surfactant chain flexibility on the micellization behavior. Critical Micelle Concentration (CMC), Aggregation Number (NC) and micellar size, were examined by using a Coarse-Grained model for the L44 Pluronic, a type of triblock copolymer, in water at 37°C. We found that on increasing the chain stiffness, the CMC decreases. In addition, and in agreement with previous experimental and theoretical studies, we observed a significant dependence between the flexibility of the surfactant chain and the aggregation number. On increasing chain stiffness, the aggregation number increases strongly. Further...