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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 models reveal how urea-based solvents affect surfactant self-assembly. Competitive hydrogen-bond donor partitioning, not electrostatics, drives micelle precipitation in deep eutectic solvents (DES).
Area of Science:
- Computational chemistry
- Materials science
- Physical chemistry
Background:
- Surfactant self-assembly in deep eutectic solvents (DES) is complex and computationally expensive to simulate.
- All-atom simulations face limitations due to high computational cost.
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 specific DES.
Main Methods:
- Parameterization and validation of coarse-grained Martini 3 models.
- Molecular dynamics simulations of surfactant titration in a mixed Glyceline-Reline solvent gradient.
- Analysis of solvent-component interactions using thermodynamic and spatial distribution methods (MDDF, RDF, C(N), SDF).
Main Results:
- CTAB forms stable micelles in Glyceline but precipitates in Reline.
- Solvophobic effects are driven by hydrogen-bond donor partitioning, not electrostatics.
- High urea concentrations induce a bulk reclamation mechanism, leading to precipitation.
Conclusions:
- Coarse-grained molecular dynamics is a powerful predictive tool for in silico screening of solvent-directed assembly.
- Understanding competitive interfacial partitioning is key to controlling surfactant behavior in DES.
- The study provides insights into the design of novel DES for specific self-assembly applications.
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