Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents?

ABSTRACT: We investigate the self-assembly process of a surfactant with inverted polarity in water and cyclohexane using both all-atom and coarse-grained hybrid particle-field molecular dynamics simulations. Unlike conventional surfactants, the molecule under study, proposed in a recent experiment, is formed by a rigid and compact hydrophobic adamantane moiety, and a long and floppy triethylene glycol tail. In water, we report the formation of stable inverted micelles with the adamantane heads grouping together into a hydrophobic core and the tails forming hydrogen bonds with water. By contrast, microsecond simulations do not provide evidence of stable micelle formation in cyclohexane. Validating the computational results by comparison with experimental diffusion constant and small-angle X-ray scatt

SUBMITTER: Carrer M 

PROVIDER: S-EPMC8009519 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature