A1 Refereed original research article in a scientific journal
Dioctyl sodium sulfosuccinate surfactant self-assembly dependency of solvent hydrophilicity: a modelling study
Authors: Vuorte, Maisa; Lokka, Aapo; Scacchi, Alberto; Sammalkorpi, Maria
Publisher: ROYAL SOC CHEMISTRY
Publishing place: CAMBRIDGE
Publication year: 2023
Journal: Physical Chemistry Chemical Physics
Journal name in source: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
Journal acronym: PHYS CHEM CHEM PHYS
Volume: 25
Issue: 40
First page : 27250
Last page: 27263
Number of pages: 14
ISSN: 1463-9076
eISSN: 1463-9084
DOI: https://doi.org/10.1039/d3cp02173d
Abstract
The self-assembly of dioctyl sodium sulfosuccinate (AOT) model surfactant in solvent environments of differing polarity is examined by means of dissipative particle dynamics (DPD) bead model parametrized against Hildebrand solubility parameters from atomistic molecular dynamics (MD) simulations. The model predicts that in hydrophobic solvents (e.g. dodecane) the surfactant forms small (Nagg similar to 8) reverse micellar aggregates, while in a solvent corresponding to water lamellar assembly takes place, in good agreement with literature structural parameters. Interestingly, solvents of intermediate polarity lead to formation of large, internally structured aggregates. In these, the surfactant headgroups cluster within the aggregate, surrounded by a continuous phase formed by the hydrocarbon tails. We show that the partitioning of the headgroups between the aggregate surface layer and the inner clustered phase depends primarily on solvent polarity, and can be controlled by the solvent, but also system composition. Finally, we compare the DPD assembly response to simplified effective interaction potentials derived at dilute concentration limit for the interactions. The comparison reveals that the simplified effective potential descriptions provide good level of insight on the assembly morphologies, despite drastic, isotropic interactions simplification involved.Self-assembly of dioctyl sodium sulfosuccinate (AOT) model surfactant in solvents with different polarities examined via dissipative particle dynamics simulations.
The self-assembly of dioctyl sodium sulfosuccinate (AOT) model surfactant in solvent environments of differing polarity is examined by means of dissipative particle dynamics (DPD) bead model parametrized against Hildebrand solubility parameters from atomistic molecular dynamics (MD) simulations. The model predicts that in hydrophobic solvents (e.g. dodecane) the surfactant forms small (Nagg similar to 8) reverse micellar aggregates, while in a solvent corresponding to water lamellar assembly takes place, in good agreement with literature structural parameters. Interestingly, solvents of intermediate polarity lead to formation of large, internally structured aggregates. In these, the surfactant headgroups cluster within the aggregate, surrounded by a continuous phase formed by the hydrocarbon tails. We show that the partitioning of the headgroups between the aggregate surface layer and the inner clustered phase depends primarily on solvent polarity, and can be controlled by the solvent, but also system composition. Finally, we compare the DPD assembly response to simplified effective interaction potentials derived at dilute concentration limit for the interactions. The comparison reveals that the simplified effective potential descriptions provide good level of insight on the assembly morphologies, despite drastic, isotropic interactions simplification involved.Self-assembly of dioctyl sodium sulfosuccinate (AOT) model surfactant in solvents with different polarities examined via dissipative particle dynamics simulations.
UTU Research Portal