Self-assembly of a bio-based extractant in methyl esters: combination of small angle X-ray scattering experiments and molecular dynamics simulations

Abstract

The knowledge of the supramolecular structure of a polar oil that contains a bio-based extractant is necessary for a deep understanding of solubilization processes of polar species in oils. This study focuses on a ternary system containing the polyglyceryl-3-diisostearate (PG3DS), a bio-based extractant in cosmetic formulation, methyl esters (ME-C_n) as model diluent and water. The realms of existence of monophasic regions were determined in the ternary phase diagrams varying the chain lengths, C_n, of the diluent between 7 and 14 carbons. We provide for the first time fundamental information on the impact of the water content and of the organic diluent on the miscibility and aggregation properties of PG3DS in MEs. The structure of reverse PG3DS aggregates in the monophasic region were accessed by combining small and wide angle X-ray scattering (SWAXS) experiments and molecular dynamics simulation.