Dr Rachel Hendrikse rachel.hendrikse@durham.ac.uk
Post Doctoral Research Associate
Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates
Hendrikse, Rachel L.; Amador, Carlos; Wilson, Mark R.
Authors
Carlos Amador
Mark R. Wilson
Abstract
We present a study of micelle formation in alkyl sulfate surfactants using the simulation method of many-body dissipative particle dynamics (MDPD). We parametrise our model by tuning the intermolecular interactions in order to reproduce experimental values for the chemical potential and density at room temperature. Using this approach, we find that our model shows good agreement with experimental values for the critical micelle concentration (CMC). Furthermore, we show that our model can accurately predict CMC trends, which result from varying properties such as surfactant tail length and the salt concentration. We apply our model to investigate the effect of aggregation number on various micellar properties, such as the shape of individual micelles and the fraction of bound counterions. We show that micelles become aspherical at large aggregation numbers, in line with experimental predictions, and that longer tail surfactants are generally more spherical at all aggregation numbers compared to those which are shorter. We find excellent agreement between our simulations and experimental values for the degree of counterion binding, a factor that is crucial to accurately studying micellar shape, but one that is typically overlooked in the existing literature.
Citation
Hendrikse, R. L., Amador, C., & Wilson, M. R. (2024). Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates. Soft Matter, 20(30), 6044-6058. https://doi.org/10.1039/d4sm00533c
Journal Article Type | Article |
---|---|
Acceptance Date | Jul 15, 2024 |
Online Publication Date | Jul 22, 2024 |
Publication Date | Aug 14, 2024 |
Deposit Date | Jul 31, 2024 |
Publicly Available Date | Jul 22, 2024 |
Journal | Soft Matter |
Print ISSN | 1744-683X |
Electronic ISSN | 1744-6848 |
Publisher | Royal Society of Chemistry |
Peer Reviewed | Peer Reviewed |
Volume | 20 |
Issue | 30 |
Pages | 6044-6058 |
DOI | https://doi.org/10.1039/d4sm00533c |
Public URL | https://durham-repository.worktribe.com/output/2614961 |
Files
Published Journal Article (Advance Online Version)
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Publisher Licence URL
http://creativecommons.org/licenses/by/3.0/
Published Journal Article
(1.7 Mb)
PDF
Publisher Licence URL
http://creativecommons.org/licenses/by/3.0/
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