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Published on: August 2, 2012
Competitive Interfacial Partitioning in Cetyltrimethylammonium Bromide Self-Assembly: A Coarse-Grained Study Across
Petteri A Vainikka1, Karen J Edler1
1Centre for Analysis and Synthesis, Kemicentrum, Lund University, Lund, Sweden.
Chemistryopen
|July 21, 2026
Summary
Coarse-grained simulations reveal how urea-based solvents affect surfactant self-assembly. Competitive hydrogen-bond donor partitioning, not electrostatics, drives micelle precipitation in specific deep eutectic solvents (DES).
Area of Science:
- Physical Chemistry
- Materials Science
- Computational Chemistry
Background:
- Understanding surfactant self-assembly in deep eutectic solvents (DES) is crucial but computationally expensive.
- All-atom simulations face limitations due to high computational cost.
- Developing efficient computational models is key for in silico screening of DES.
Purpose of the Study:
- To develop and validate coarse-grained Martini 3 models for glycerol and cetyltrimethylammonium (CTA) cation.
- To investigate the anomalous phase behavior of cetyltrimethylammonium bromide (CTAB) in different DES.
- To elucidate the molecular mechanisms behind surfactant precipitation in urea-based DES.
Main Methods:
- Parameterization and validation of coarse-grained Martini 3 models.
- Molecular dynamics (MD) simulations of surfactant titration in mixed DES.
- Analysis of solvent-component interactions using MDDF, RDF, C(N), and SDF.
Main Results:
- CTAB forms stable micelles in Glyceline but precipitates in Reline.
- Solvophobic effects are driven by competitive partitioning of hydrogen-bond donors, not electrostatics.
- High urea concentrations induce bulk reclamation, leading to CTAB precipitation.
Conclusions:
- Coarse-grained MD is a powerful predictive tool for solvent-directed self-assembly.
- The study elucidates the role of hydrogen-bond dynamics in surfactant behavior in DES.
- Findings provide insights into designing DES for controlled self-assembly processes.
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