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

Entity: Universitat Rovira i Virgili (URV)

Confidenciality: No

Education area(s): Nanociència, Materials i Processos - Tecnologia Química de Frontera 

Title in different languages: Coarse-grained mean field simulations of triblock copolymer systems. The effect of flexibility on the micellization behavior.

Abstract: Micelles appear when surfactants in an aqueous media, start to self-assembly into aggregates above a certain concentration. This physical mechanism of the micelle formation 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 in order to study the effect of changing the flexibility of surfactant chain in the micellization behavior. Critical Micelle Concentration (CMC), aggregation number and micellar size and architecture were examined by using a coarse-grained model for the L44 Pluronic, a trademarked type of triblock copolymer in water at 37 0C . We found that increasing the chain stiffness, the CMC decreases. In addition, 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 is increased strongly. Furthermore, a structural analysis based on surfactant heads and tail fraction distributions, as well as solvent fraction distribution, show us that stiffening the whole chain the resulting micellar aggregate is larger than an aggregate composed by flexible chains, without deviations from spherical symmetry.

Subject: Enginyeria química

Academic year: 2016-2017

Language: Anglès

Work's public defense date: 2017-09-14

Subject areas: Chemical engineering

Student: Pantelidou, Maria

Department: Enginyeria Química

Creation date in repository: 2018-03-21

TFM credits: 24

Keywords: Molecular Simulations of micellar systems

Title in original language: Coarse-grained mean field simulations of triblock copolymer systems. The effect of flexibility on the micellization behavior.

Access Rights: info:eu-repo/semantics/openAccess

Project director: Mackie, Allan