https://doi.org/10.1140/epje/s10189-023-00332-4
Regular Article - Soft Matter
A molecularly informed field-theoretic study of the complexation of polycation PDADMA with mixed micelles of sodium dodecyl sulfate and ethoxylated surfactants
1
Department of Chemical Engineering, University of California, 93106, Santa Barbara, CA, USA
2
BASF Corporation, 08830, Iselin, NJ, USA
3
BASF SE, 67056, Ludwigshafen am Rhein, Germany
4
California Research Alliance (CARA) by BASF, 94720, Berkeley, CA, USA
5
Materials Research Laboratory, University of California, 93106, Santa Barbara, CA, USA
6
Department of Materials, University of California, 93106, Santa Barbara, CA, USA
g
shell@ucsb.edu
h
ghf@ucsb.edu
Received:
4
May
2023
Accepted:
11
August
2023
Published online:
4
September
2023
The self-assembly and phase separation of mixtures of polyelectrolytes and surfactants are important to a range of applications, from formulating personal care products to drug encapsulation. In contrast to systems of oppositely charged polyelectrolytes, in polyelectrolyte-surfactant systems the surfactants micellize into structures that are highly responsive to solution conditions. In this work, we examine how the morphology of micelles and degree of polyelectrolyte adsorption dynamically change upon varying the mixing ratio of charged and neutral surfactants. Specifically, we consider a solution of the cationic polyelectrolyte polydiallyldimethylammonium, anionic surfactant sodium dodecyl sulfate, neutral ethoxylated surfactants (C
EO
), sodium chloride salt, and water. To capture the chemical specificity of these species, we leverage recent developments in constructing molecularly informed field theories via coarse-graining from all-atom simulations. Our results show how changing the surfactant mixing ratios and the identity of the nonionic surfactant modulates micelle size and surface charge, and as a result dictates the degree of polyelectrolyte adsorption. These results are in semi-quantitative agreement with experimental observations on the same system.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
