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Surfactant self-assembly and micelle elongation in reline : structural basis and driving forces

Vainikka, Petteri LU and Edler, Karen J. LU orcid (2026) In Philosophical transactions. Series A, Mathematical, physical, and engineering sciences 384(2316).
Abstract

Sodium dodecyl sulfate (SDS) forms elongated micelles in urea:choline chloride deep eutectic solvent (DES), unlike its spherical aggregates in water. To understand the driving forces, we employed a multiscale simulation approach combining coarse-grained (CG) (Martini 3) and backmapped atomistic (CHARMM36) models. Simulations confirmed that micelle elongation increases with higher urea:choline chloride ratios and decreases upon hydration. Structural analysis based on radial distribution functions (RDFs), minimum distance distribution functions (MDDFs) and spatial distribution functions (SDFs) revealed that choline cations displace sodium to dominate the Stern layer, providing primary screening. Crucially, we observed differential head... (More)

Sodium dodecyl sulfate (SDS) forms elongated micelles in urea:choline chloride deep eutectic solvent (DES), unlike its spherical aggregates in water. To understand the driving forces, we employed a multiscale simulation approach combining coarse-grained (CG) (Martini 3) and backmapped atomistic (CHARMM36) models. Simulations confirmed that micelle elongation increases with higher urea:choline chloride ratios and decreases upon hydration. Structural analysis based on radial distribution functions (RDFs), minimum distance distribution functions (MDDFs) and spatial distribution functions (SDFs) revealed that choline cations displace sodium to dominate the Stern layer, providing primary screening. Crucially, we observed differential head group solvation by DES components based on local curvature: urea preferentially accumulates around the sulfate head groups at high-curvature end-caps, while choline favours the lower-curvature cylindrical body. We conclude SDS elongation in reline results from dominant choline screening modulated by specific, curvature-dependent stabilization of end-caps by urea. This highlights the key role of hydrogen bond donor interactions in controlling surfactant self-assembly in DES. This article is part of the discussion meeting issue 'Ionic liquids and the future of soft materials'.

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author
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organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
amphiphiles, coarse graining, deep eutectic solvents, molecular dynamics simulation, reline, self-assembly, sodium dodecyl sulfate, solvation
in
Philosophical transactions. Series A, Mathematical, physical, and engineering sciences
volume
384
issue
2316
publisher
Royal Society Publishing
external identifiers
  • scopus:105033650710
  • pmid:41848659
ISSN
1364-503X
DOI
10.1098/rsta.2024.0316
language
English
LU publication?
yes
id
c52e9e0a-7492-487e-bf79-ccd9fef841d2
date added to LUP
2026-06-11 13:03:46
date last changed
2026-06-11 13:04:55
@article{c52e9e0a-7492-487e-bf79-ccd9fef841d2,
  abstract     = {{<p>Sodium dodecyl sulfate (SDS) forms elongated micelles in urea:choline chloride deep eutectic solvent (DES), unlike its spherical aggregates in water. To understand the driving forces, we employed a multiscale simulation approach combining coarse-grained (CG) (Martini 3) and backmapped atomistic (CHARMM36) models. Simulations confirmed that micelle elongation increases with higher urea:choline chloride ratios and decreases upon hydration. Structural analysis based on radial distribution functions (RDFs), minimum distance distribution functions (MDDFs) and spatial distribution functions (SDFs) revealed that choline cations displace sodium to dominate the Stern layer, providing primary screening. Crucially, we observed differential head group solvation by DES components based on local curvature: urea preferentially accumulates around the sulfate head groups at high-curvature end-caps, while choline favours the lower-curvature cylindrical body. We conclude SDS elongation in reline results from dominant choline screening modulated by specific, curvature-dependent stabilization of end-caps by urea. This highlights the key role of hydrogen bond donor interactions in controlling surfactant self-assembly in DES. This article is part of the discussion meeting issue 'Ionic liquids and the future of soft materials'.</p>}},
  author       = {{Vainikka, Petteri and Edler, Karen J.}},
  issn         = {{1364-503X}},
  keywords     = {{amphiphiles; coarse graining; deep eutectic solvents; molecular dynamics simulation; reline; self-assembly; sodium dodecyl sulfate; solvation}},
  language     = {{eng}},
  month        = {{03}},
  number       = {{2316}},
  publisher    = {{Royal Society Publishing}},
  series       = {{Philosophical transactions. Series A, Mathematical, physical, and engineering sciences}},
  title        = {{Surfactant self-assembly and micelle elongation in reline : structural basis and driving forces}},
  url          = {{http://dx.doi.org/10.1098/rsta.2024.0316}},
  doi          = {{10.1098/rsta.2024.0316}},
  volume       = {{384}},
  year         = {{2026}},
}