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Morphological and microstructural insights into mixed surfactant systems: a molecular dynamics study.
Riya Sharma1, Mangesh Bhendale1, Somnath Das2
1Department of Chemical Engineering, Indian Institute of Technology Kanpur, Uttar Pradesh, 208016, India. jayantks@iitk.ac.in.
Soft Matter
|September 15, 2025
Summary
Mixing ionic and non-ionic surfactants like SLES, LAS, and EO7 creates tailored micellar structures. This enhances detergent performance by forming larger, more stable aggregates and optimizing solvation dynamics.
Area of Science:
- Physical Chemistry
- Materials Science
- Colloid Science
Background:
- Surfactants are key components in detergents, influencing cleaning, aesthetics, and stability.
- Combining ionic and non-ionic surfactants optimizes micellar structures, reducing CMC and improving formulation behavior.
Purpose of the Study:
- Investigate micellar morphology and microstructure in single and mixed surfactant systems.
- Utilize all-atom molecular dynamics simulations for detailed analysis.
- Understand the impact of non-ionic surfactants on ionic surfactant aggregation and solvation.
Main Methods:
- All-atom molecular dynamics simulations.
- Analysis of micellar morphology transitions (spherical, ellipsoidal, cylindrical).
- Quantification of aggregation number and solvent-accessible surface area.
Main Results:
- Concentration-dependent transitions in micellar morphology observed.
- Non-ionic surfactants (EO7) reduce electrostatic repulsion, increasing aggregation number by ~30% and decreasing surface area by up to 27%.
- EO7 shows adaptive conformations, optimizing solvation and steric interactions; modulates hydrogen bonding in solvation shells.
Conclusions:
- Mixed surfactant systems exhibit complex self-assembly and aggregation behavior.
- Solvation dynamics are critical, with EO7 influencing headgroup-water and water-water hydrogen bonding.
- Findings support rational design of advanced detergent formulations.
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