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

10Citations
Citations of this article
9Readers
Mendeley users who have this article in their library.

This article is free to access.

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 scattering intensity, we show that at laboratory thermodynamic conditions the mixture resides in the supercritical region of the phase diagram, where aggregated and free surfactant states coexist in solution. Our simulations also provide indications as to how to escape this region to produce thermodynamically stable micellar aggregates.

Cite

CITATION STYLE

APA

Carrer, M., Škrbić, T., Bore, S. L., Milano, G., Cascella, M., & Giacometti, A. (2020). Can Polarity-Inverted Surfactants Self-Assemble in Nonpolar Solvents? Journal of Physical Chemistry B, 124(29), 6448–6458. https://doi.org/10.1021/acs.jpcb.0c04842

Register to see more suggestions

Mendeley helps you to discover research relevant for your work.

Already have an account?

Save time finding and organizing research with Mendeley

Sign up for free