Coarse-Grained Mean-Field Simulations of Surfactant Micelles: Static and Dynamic Equilibrium Properties

Identifier:  TDX:2296

Handle: https://hdl.handle.net/20.500.11797/TDX2296

Authors:  García Daza, Fabián Alonso

Abstract:
Surfactants molecules are composed by hydrophilic and hydrophobic moieties whose opposite interactions with the solvent medium result in a particular behavior where, at a surfactant concentration known as the critical micelle concentration (CMC), the surfactants self-associate into micelles. However, despite the wide number of simulation, experimental and theoretical works, microscopic understanding of the self-assembly of surfactants into micellar aggregates seems to be still incomplete. Looking for a deep knowledge of the micellization process and its impact on microscopic and macroscopic properties, this work is aimed to use the single-chain mean-field (SCMF) theory for a diverse set of surfactant systems represented by a series of coarse-grained models. In particular, the work coverages the following: (i) the study of static equilibrium properties of different surfactant systems and the analysis of experimental deviations of equilibrium properties for gemini surfactant systems whose length scales decrease the possibility of being studied by regular simulation methods, and, (ii) development of a dynamic version of the SCMF scheme, to obtain dynamic equilibrium properties that enable us to study kinetics exchange phenomena in micellar systems.