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Many-body dissipative particle dynamics simulations of micellization of sodium alkyl sulfates

Hendrikse, Rachel L.; Amador, Carlos; Wilson, Mark R.

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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

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