Dioctyl sodium sulfosuccinate surfactant self-assembly dependency of solvent hydrophilicity: a modelling study

: Vuorte, Maisa; Lokka, Aapo; Scacchi, Alberto; Sammalkorpi, Maria

Publisher: ROYAL SOC CHEMISTRY

: CAMBRIDGE

: 2023

: Physical Chemistry Chemical Physics

: PHYSICAL CHEMISTRY CHEMICAL PHYSICS

: PHYS CHEM CHEM PHYS

: 25

: 40

: 27250

: 27263

: 14

: 1463-9076

: 1463-9084

DOI: https://doi.org/10.1039/d3cp02173d

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.